From decboy9 at gmail.com  Mon Feb  1 06:40:41 2010
From: decboy9 at gmail.com (dev sharma)
Date: Mon, 1 Feb 2010 11:10:41 +0530
Subject: [Pw_forum] installation error
Message-ID: <a591fe201001312140p14d9dd59v4d244abc05f4ae1d@mail.gmail.com>

hi 2 all,

I tried to install the QE on Red Hat linux but after configuring , i
got the following error(during make). Please guide. Thanks in advance.


[student at localhost espresso-4.0.2]$ make all
test -d bin || mkdir bin
if test -d iotk ; then \
( cd iotk ; if test "make" = "" ; then make  TLDEPS= lib+util ; \
else make  TLDEPS= lib+util ; fi ) ; fi
make[1]: Entering directory `/home/student/espresso-4.0.2/iotk'
cd src ; make lib+util
make[2]: Entering directory `/home/student/espresso-4.0.2/iotk/src'
gfortran -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW
-D__USE_INTERNAL_FFTW -I../include  -I./  -I../Modules  -I../iotk/src
-I../PW  -I../PH -c iotk_dat+CHARACTER1_0.f90
iotk_dat.spp: In function ?iotk_write_dat_character1_0?:
iotk_dat.spp:142: internal compiler error: in gfc_conv_function_call,
at fortran/trans-expr.c:1105
Please submit a full bug report,
with preprocessed source if appropriate.
See <URL:http://gcc.gnu.org/bugs.html> for instructions.
make[2]: *** [iotk_dat+CHARACTER1_0.o] Error 1
make[2]: Leaving directory `/home/student/espresso-4.0.2/iotk/src'
make[1]: *** [lib+util] Error 2
make[1]: Leaving directory `/home/student/espresso-4.0.2/iotk'
make: *** [libiotk] Error 2



Dev,
JRF
Univeristy of Delhi,
India

From giannozz at democritos.it  Mon Feb  1 08:02:52 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 1 Feb 2010 08:02:52 +0100
Subject: [Pw_forum] installation error
In-Reply-To: <a591fe201001312140p14d9dd59v4d244abc05f4ae1d@mail.gmail.com>
References: <a591fe201001312140p14d9dd59v4d244abc05f4ae1d@mail.gmail.com>
Message-ID: <48E10DEC-6A4D-4DF8-8685-635606C19168@democritos.it>

On Feb 1, 2010, at 6:40 , dev sharma wrote:

> Please guide

please read the user guide: it clearly states that all "internal  
compiler
errors" and the like are a problem of the compiler, not of QE

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From science35 at gmail.com  Mon Feb  1 08:19:15 2010
From: science35 at gmail.com (patriot pershing)
Date: Mon, 1 Feb 2010 08:19:15 +0100
Subject: [Pw_forum] about the creation of supercell with different tails
In-Reply-To: <4B616381.6030702@sissa.it>
References: <9fdec6371001280113x2022bf39r43f7a9958745f401@mail.gmail.com>
	<4B616381.6030702@sissa.it>
Message-ID: <9fdec6371001312319g786351e9ia50ad21bdfd8fb50@mail.gmail.com>

dear
firstly, thank you for attention to my message,
for the input file i have prepared the input file for ZnS material (wurtzite
structure) using the pwgui '4 version, i have enter the structure parameters
( a and c lattice parameters) as well as the other parameters ( pseudo
potential, cuttoff energy, ;.......etc) and i have visualized the input
structure using xcrysden software and the unit cell is perfectly created,
but the problem is the creation of supercell because i would do DFT
calculation on supercell with differents atom number such as ; 2x2x2 or
3x3x3  but i don't know i should do to realise this using pwgui for this
reason i would ask some help if it is possible.
for the pw.x and ph.x
the line command was:
pw.x <ZnS.scf.in> ZnS.scf.out and the same for phononcalculations but no
thing happen
thank you
best regards

2010/1/28 Ngoc Linh Nguyen <nnlinh at sissa.it>

> Can you specify more detail about input file of your models, and tell us
> how did you run command lines for pw.x and ph.x.
>
> Linh
>
>
> patriot pershing wrote:
> > dear please:
> > i'm a new user of espesso code , i wold do supercell calculations and
> > i haven't arived to create a supercell wih the needed diensions ( ex:
> > 3x3x2) using pwgui for this reason iwould ask if some one can help me.
> > in he other side i have a problem whe i would excute the code or post
> > processing tools using line command ( pw.x <file.in <http://file.in>>
> > file.out or ph.x ..) this doin't work ( but pw.x work using pwgui
> > perfectly)
> > thanks for all
> > ------------------------------------------------------------------------
>  >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100201/bdb409db/attachment.htm 

From nnlinh at sissa.it  Mon Feb  1 10:37:45 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Mon, 01 Feb 2010 10:37:45 +0100
Subject: [Pw_forum] about the creation of supercell with different tails
In-Reply-To: <9fdec6371001312319g786351e9ia50ad21bdfd8fb50@mail.gmail.com>
References: <9fdec6371001280113x2022bf39r43f7a9958745f401@mail.gmail.com>	<4B616381.6030702@sissa.it>
	<9fdec6371001312319g786351e9ia50ad21bdfd8fb50@mail.gmail.com>
Message-ID: <4B66A0E9.4080501@sissa.it>

patriot pershing wrote:
> dear
>  but the problem is the creation of supercell because i would do DFT 
> calculation on supercell with differents atom number such as ; 2x2x2 
> or 3x3x3  but i don't know i should do to realise this using pwgui for 
> this reason i would ask some help if it is possible.
The pwgui can not automatically create the supercell for your model.
    In order to create a supercell,  1) you should consider the 
structure of  ZnS that you want to study. 2) ether by defining 
CELL_PARAMETERS or alat numbers, you would have a suitable supercell. 3) 
The positions of atoms in supercell will be calculated by hand in order 
to agree with the side of supercell.
   I would like to attach an example of a supercell 2x2x3 to make it clear.
> for the pw.x and ph.x
> the line command was:
> pw.x <ZnS.scf.in <http://ZnS.scf.in>> ZnS.scf.out and the same for 
> phononcalculations but no thing happen
I think, the problem come from that you have not configure for 
executable  pw.x and ph.x.
   Let go to Run (of pwgui) go to Configure&Runccalculation+XcrySden's 
Display, in Specify pw.x (or ph.x) specify Excutable "pw.x" by linking 
to the directory where pw.x (or ph.x) is stored.
   If the problem does not come from that thing, let try run by command:
   example:  ~/espresso-4.1/bin/pw.x <input>output   . If it again does 
not work, check the error, and post the  note on Pw_forum.
  
Good luck.

Linh
 
> thank you
> best regards
>
> 2010/1/28 Ngoc Linh Nguyen <nnlinh at sissa.it <mailto:nnlinh at sissa.it>>
>
>     Can you specify more detail about input file of your models, and
>     tell us
>     how did you run command lines for pw.x and ph.x.
>
>     Linh
>
>
>     patriot pershing wrote:
>     > dear please:
>     > i'm a new user of espesso code , i wold do supercell
>     calculations and
>     > i haven't arived to create a supercell wih the needed diensions
>     ( ex:
>     > 3x3x2) using pwgui for this reason iwould ask if some one can
>     help me.
>     > in he other side i have a problem whe i would excute the code or
>     post
>     > processing tools using line command ( pw.x <file.in
>     <http://file.in/> <http://file.in <http://file.in/>>>
>     > file.out or ph.x ..) this doin't work ( but pw.x work using pwgui
>     > perfectly)
>     > thanks for all
>     >
>     ------------------------------------------------------------------------
>     >
>     > _______________________________________________
>     > Pw_forum mailing list
>     > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     > http://www.democritos.it/mailman/listinfo/pw_forum
>     >
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: ag.in
Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100201/291fb332/attachment.txt 

From masoudnahali at live.com  Mon Feb  1 17:45:48 2010
From: masoudnahali at live.com (Masoud Nahali)
Date: Mon, 1 Feb 2010 16:45:48 +0000
Subject: [Pw_forum] error: Fortran 77 compiler cannot create executables
Message-ID: <COL114-W830DCEFD50500FD8F5BEEA1580@phx.gbl>





	
	
	
	

Dear Quantum Espresso Users
 
 I had installed Quantum Espresso previously on my AMD (3 core) 
 parallel. but Now I get an error !!
 I have installed Intel Compilers (version 11) included fort, icc, 
 icpc, and Math Kernel; and parallelized them by lam successfully.
 my operating system is OpenSUSE 11.2 (64 bit). Also mpif77 and 
 mpicc work well on my 3 core AMD.

I have installed ACML also, that is not necessary when we have MKL. 
 
 but error: Fortran 77 compiler cannot create executables !!
 
 linux-4koa:~/Install/QSPRESSO4.1.2/espresso-4.1.2 # ./configure 
 MPIF90=mpif77 F77=mpif77 CC=mpicc --enable-parallel
 checking build system type... x86_64-unknown-linux-gnu
 checking architecture... x86_64
 checking for ifort... ifort
 checking for Fortran 77 compiler default output file name... 
 configure: error: Fortran 77 compiler cannot create executables
 See `config.log' for more details.
 
 
 with and without --enable-parallel I saw the same error. anyhow it is 
 amazing that I had installed parallel Quantum Espresso on this AMD and 
 using
 CentOS5.4 (64 bit) as the Operating system.
 
  
 This is Ngoc Linh Nguyen's solution :
The problem could come from Fortran 77 compiler.
You say that the Intel Compilers (version 11) included ifort, icc ... 
has been installed, so let try compiling without specifying "F77=mpif77 
CC=mpicc".
 
but this can not help me, and the error remained.

Someone here suggested me below lines but the error remained:

linux-76gb:~/LinSoft/QSPRESSO4.1.2/espresso-4.1.2 # ./configure MPIF90=mpif77 F77=ifort CC=icc ?enable-parallel
checking build system type... x86_64-unknown-linux-gnu
checking architecture... x86_64
checking for ifort... ifort
checking for Fortran 77 compiler default output file name... configure: error: Fortran 77 compiler cannot create executables
See `config.log' for more details.


Is it really necessary to install a F77 compiler?
I think that the ifort is sufficient !! No ?!!

I appreciate so much if you help me. Many thanks


Masoud Nahali
SUT
Physical Chemistry




 		 	   		  
_________________________________________________________________
Hotmail: Trusted email with powerful SPAM protection.
https://signup.live.com/signup.aspx?id=60969
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100201/faba1cfb/attachment.htm 

From sclauzer at sissa.it  Mon Feb  1 18:08:01 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 01 Feb 2010 18:08:01 +0100
Subject: [Pw_forum] error: Fortran 77 compiler cannot create executables
In-Reply-To: <COL114-W830DCEFD50500FD8F5BEEA1580@phx.gbl>
References: <COL114-W830DCEFD50500FD8F5BEEA1580@phx.gbl>
Message-ID: <4B670A71.40406@sissa.it>

Dear Masoud,

  first of all I found quite difficult to follow your thread, since you continue reporting 
your old emails and one has to go till the bottom of the page (which is getting 
progressively more and more far...) before understanding if you made any progress. Can you 
try to structure better your posts, removing non necessary parts?

Masoud Nahali wrote:
> 
> 
> Dear Quantum Espresso Users
>  
>  I had installed Quantum Espresso previously on my AMD (3 core) 
>  parallel. but Now I get an error !!
>  I have installed Intel Compilers (version 11) included fort, icc, 
>  icpc, and Math Kernel; and parallelized them by lam successfully.
>  my operating system is OpenSUSE 11.2 (64 bit). Also mpif77 and 
>  mpicc work well on my 3 core AMD.
> 
> I have installed ACML also, that is not necessary when we have MKL. 
>  
>  but error: Fortran 77 compiler cannot create executables !!
>  
>  linux-4koa:~/Install/QSPRESSO4.1.2/espresso-4.1.2 # ./configure 
>  MPIF90=mpif77 F77=mpif77 CC=mpicc --enable-parallel
>  checking build system type... x86_64-unknown-linux-gnu
>  checking architecture... x86_64
>  checking for ifort... ifort
>  checking for Fortran 77 compiler default output file name... 
>  configure: error: Fortran 77 compiler cannot create executables
>  See `config.log' for more details.
>  
>  
>  with and without --enable-parallel I saw the same error. anyhow it is 
>  amazing that I had installed parallel Quantum Espresso on this AMD and 
>  using
>  CentOS5.4 (64 bit) as the Operating system.

It's amazing that after a couple of weeks we are still stuck at the same point... Is there 
anyone in your room/floor/building/institution that can help you in installing properly a 
parallel Fortran compiler and then setup the bash environment correctly (if you don't want 
to read the instructions that usually come with the MPI package)?
That would be the starting point. If you don't have a working compiler and bash 
environment there are few chances that configure script of QE could do its job.

>  
>   
>  This is Ngoc Linh Nguyen's solution :
> The problem could come from Fortran 77 compiler.
> You say that the Intel Compilers (version 11) included ifort, icc ... 
> has been installed, so let try compiling without specifying "F77=mpif77 
> CC=mpicc".
>  
> but this can not help me, and the error remained.
> 
> Someone here suggested me below lines but the error remained:

No! If I remember well, someone suggested to try with MPIF90=mpif90. The option 
MPIF90=mpif77 that you still continue to use is obviously wrong... can you see why?


> 
> linux-76gb:~/LinSoft/QSPRESSO4.1.2/espresso-4.1.2 # ./configure MPIF90=mpif77 F77=ifort CC=icc ?enable-parallel
> checking build system type... x86_64-unknown-linux-gnu
> checking architecture... x86_64
> checking for ifort... ifort
> checking for Fortran 77 compiler default output file name... configure: error: Fortran 77 compiler cannot create executables
> See `config.log' for more details.
> 
> 
> Is it really necessary to install a F77 compiler?
> I think that the ifort is sufficient !! No ?!!

 From what I can see from the Makefile, there is one single routine which needs F77 
(flib/dlamch.f). Anyway the question is why your compiler seems not to work. You have to 
understand this before running configure again. For instance try to compile that f77 
subroutine alone and see if it works.


Regards


GS

> 
> I appreciate so much if you help me. Many thanks
> 
> 
> Masoud Nahali
> SUT
> Physical Chemistry
> 
> 
> 
> ------------------------------------------------------------------------
> Hotmail: Trusted email with powerful SPAM protection. Sign up now. 
> <https://signup.live.com/signup.aspx?id=60969>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From decboy9 at gmail.com  Tue Feb  2 05:05:11 2010
From: decboy9 at gmail.com (dev sharma)
Date: Tue, 2 Feb 2010 09:35:11 +0530
Subject: [Pw_forum] installation error
In-Reply-To: <48E10DEC-6A4D-4DF8-8685-635606C19168@democritos.it>
References: <a591fe201001312140p14d9dd59v4d244abc05f4ae1d@mail.gmail.com>
	<48E10DEC-6A4D-4DF8-8685-635606C19168@democritos.it>
Message-ID: <a591fe201002012005t255b2a16iaadd2b4ad3e74459@mail.gmail.com>

Dear Sir,
I tried to install QE with Fedora 12 on another system. After the
configuring, i encountered the following problem. Please Guide.
Thanks

if test -d iotk ; then \
    ( cd iotk ; if test "make" = "" ; then make  TLDEPS= lib+util ; \
    else make  TLDEPS= lib+util ; fi ) ; fi
make[1]: Entering directory `/home/dev/espresso-4.0.2/iotk'
cd src ; make lib+util
make[2]: Entering directory `/home/dev/espresso-4.0.2/iotk/src'
( cd ../../bin ; ln -sf ../iotk/src/iotk_print_kinds.x . )
( cd ../../bin ; ln -sf ../iotk/src/iotk.x . )
( cd ../../bin ; ln -sf ../iotk/tools/iotk . )
make[2]: Leaving directory `/home/dev/espresso-4.0.2/iotk/src'
make[1]: Leaving directory `/home/dev/espresso-4.0.2/iotk'
( cd Modules ; if test "make" = "" ; then make  TLDEPS= all ; \
    else make  TLDEPS= all ; fi )
make[1]: Entering directory `/home/dev/espresso-4.0.2/Modules'
gfortran -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
-I../include  -I./  -I../Modules  -I../iotk/src -I../PW  -I../PH -c
fft_scalar.f90
gfortran -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
-I../include  -I./  -I../Modules  -I../iotk/src -I../PW  -I../PH -c
fft_parallel.f90
gfortran -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW
-I../include  -I./  -I../Modules  -I../iotk/src -I../PW  -I../PH -c
griddim.f90
make[1]: Leaving directory `/home/dev/espresso-4.0.2/Modules'
( cd clib ; if test "make" = "" ; then make  TLDEPS= all ; \
    else make  TLDEPS= all ; fi )
make[1]: Entering directory `/home/dev/espresso-4.0.2/clib'
cc -O3 -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW -I../include   -c
memstat.c
In file included from /usr/include/stdio.h:910,
                 from /usr/include/malloc.h:27,
                 from memstat.c:21:
/usr/include/bits/stdio.h: In function ?memstat_?:
/usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared
?extern?
/usr/include/bits/stdio.h:37: error: static declaration of ?vprintf? follows
non-static declaration
/usr/include/bits/stdio.h:46: error: nested function ?getchar? declared
?extern?
/usr/include/bits/stdio.h:45: error: static declaration of ?getchar? follows
non-static declaration
/usr/include/stdio.h:522: note: previous declaration of ?getchar? was here
/usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:54: error: static declaration of ?fgetc_unlocked?
follows non-static declaration
/usr/include/stdio.h:545: note: previous declaration of ?fgetc_unlocked? was
here
In file included from /usr/include/stdio.h:910,
                 from /usr/include/malloc.h:27,
                 from memstat.c:21:
/usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:64: error: static declaration of ?getc_unlocked?
follows non-static declaration
/usr/include/stdio.h:534: note: previous declaration of ?getc_unlocked? was
here
/usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:71: error: static declaration of
?getchar_unlocked? follows non-static declaration
/usr/include/stdio.h:535: note: previous declaration of ?getchar_unlocked?
was here
/usr/include/bits/stdio.h:81: error: nested function ?putchar? declared
?extern?
/usr/include/bits/stdio.h:80: error: static declaration of ?putchar? follows
non-static declaration
/usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:89: error: static declaration of ?fputc_unlocked?
follows non-static declaration
/usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:99: error: static declaration of ?putc_unlocked?
follows non-static declaration
/usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:106: error: static declaration of
?putchar_unlocked? follows non-static declaration
In file included from /usr/include/stdio.h:910,
                 from /usr/include/malloc.h:27,
                 from memstat.c:21:
/usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:126: error: static declaration of ?feof_unlocked?
follows non-static declaration
/usr/include/stdio.h:811: note: previous declaration of ?feof_unlocked? was
here
/usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked?
declared ?extern?
/usr/include/bits/stdio.h:133: error: static declaration of
?ferror_unlocked? follows non-static declaration
/usr/include/stdio.h:812: note: previous declaration of ?ferror_unlocked?
was here
make[1]: *** [memstat.o] Error 1
make[1]: Leaving directory `/home/dev/espresso-4.0.2/clib'
make: *** [libs] Error 2
[dev at localhost espresso-4.0.2]$


On Mon, Feb 1, 2010 at 12:32 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Feb 1, 2010, at 6:40 , dev sharma wrote:
>
> > Please guide
>
> please read the user guide: it clearly states that all "internal
> compiler
> errors" and the like are a problem of the compiler, not of QE
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100202/b188596e/attachment-0001.htm 

From giannozz at democritos.it  Tue Feb  2 08:57:43 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 2 Feb 2010 08:57:43 +0100
Subject: [Pw_forum] installation error
In-Reply-To: <a591fe201002012005t255b2a16iaadd2b4ad3e74459@mail.gmail.com>
References: <a591fe201001312140p14d9dd59v4d244abc05f4ae1d@mail.gmail.com>
	<48E10DEC-6A4D-4DF8-8685-635606C19168@democritos.it>
	<a591fe201002012005t255b2a16iaadd2b4ad3e74459@mail.gmail.com>
Message-ID: <217FD325-FFB3-40D8-9791-B8FC65D0CC18@democritos.it>

Get the latest version, or at least, replace clib/memstat.c
with the one contained in the latest (4.1.2) version

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From siyouber at yahoo.fr  Tue Feb  2 11:04:41 2010
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Tue, 2 Feb 2010 10:04:41 +0000 (GMT)
Subject: [Pw_forum] ev.x procedures
Message-ID: <955634.374.qm@web26501.mail.ukl.yahoo.com>

Dear all,

As I know, scf and nscf in pw.x are with zero pressure (please correct me if I am wrong). Thus, when evaluating the EOS parameters with ev.x, the code uses the E vs VOLUME data to evaluate the bulk modulus throught the second derivative. But, how does the code proceed in order to evaluate the pressure derivative of the bulk modulus K', without varing the temperature? If otherwise, can somebody tell me the range of pressure used to evaluate K'?

Please, note that K' is defined as K'=(dK/dP) at P=0.


Thanks very much for your answers.



***************************************
Bertrand SITAMTZE YOUMBI
Laboratory of Material Sciences
University of Yaounde I-Cameroon
*************************************



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100202/8d9c70e2/attachment.htm 

From siyouber at yahoo.fr  Tue Feb  2 11:09:03 2010
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Tue, 2 Feb 2010 10:09:03 +0000 (GMT)
Subject: [Pw_forum] Fw : ev.x procedures
Message-ID: <412387.53480.qm@web26503.mail.ukl.yahoo.com>



--- En date de?: Mar 2.2.10, Bertrand SITAMTZE <siyouber at yahoo.fr> a ?crit?:

De: Bertrand SITAMTZE <siyouber at yahoo.fr>
Objet: ev.x procedures
?: "pw code" <pw_forum at pwscf.org>
Date: Mardi 2 F?vrier 2010, 11h04

(SORRY, THERE WAS A SMALL MISTAKE IN MY PREVIOUS MESSAGE)


Dear all,

As I know, scf and nscf in pw.x are with zero pressure (please correct me if I am wrong). Thus, when evaluating the EOS parameters with ev.x, the code uses the E vs VOLUME data to evaluate the bulk modulus throught the second derivative. But, how does the code proceed in order to evaluate the pressure derivative of the bulk modulus K', without varing the pressure? If otherwise, can somebody tell me the range of pressure used to evaluate K'?

Please, note that K' is defined as K'=(dK/dP) at P=0.


Thanks very much for your answers.



***************************************
Bertrand SITAMTZE YOUMBI
Laboratory of Material Sciences
University of Yaounde I-Cameroon
*************************************






      


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100202/8e11c108/attachment.htm 

From nnlinh at sissa.it  Tue Feb  2 12:20:12 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Tue, 02 Feb 2010 12:20:12 +0100
Subject: [Pw_forum] Fw : ev.x procedures
In-Reply-To: <412387.53480.qm@web26503.mail.ukl.yahoo.com>
References: <412387.53480.qm@web26503.mail.ukl.yahoo.com>
Message-ID: <4B680A6C.8090104@sissa.it>

Bertrand SITAMTZE wrote:
>
>
>     As I know, scf and nscf in pw.x are with zero pressure (please
>     correct me if I am wrong).
>
May be the external pressure (like pressures of experimental conditions) 
is zero, but the internal pressure that is reduced by the force field in 
system is not zero at all.

The basic formula for pressure can be referred in the book Molecule 
Simulation of Daan Frenkel and Smit Berend.
 
>
>     Thus, when evaluating the EOS parameters with ev.x, the code uses
>     the E vs VOLUME data to evaluate the bulk modulus throught the
>     second derivative. But, how does the code proceed in order to
>     evaluate the pressure derivative of the bulk modulus K', without
>     varing the pressure? If otherwise, can somebody tell me the range
>     of pressure used to evaluate K'?
>
>     Please, note that K' is defined as K'=(dK/dP) at P=0.
>
The values of pressures will be fitted with Equation of State (EOS) and 
we can have first and second derivatives easily

Linh
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From pc229 at kent.ac.uk  Tue Feb  2 13:03:00 2010
From: pc229 at kent.ac.uk (P.Canepa)
Date: Tue, 2 Feb 2010 12:03:00 +0000
Subject: [Pw_forum] error: Fortran 77 compiler cannot create executables
In-Reply-To: <4B670A71.40406@sissa.it>
References: <COL114-W830DCEFD50500FD8F5BEEA1580@phx.gbl>,
	<4B670A71.40406@sissa.it>
Message-ID: <42054E10C02CD44D81EF510077A30A0725A70FA02A@MAPI.ad.kent.ac.uk>

 Dear Masoud,

we did have the same problems the first time we tried to compile quantum espresso, on our cluster, with ifort and openmpi! We tackled the problem reinstalling the library libstdc++5.0  which are requested from ifort compilers.  You  have to make sure that you have installed the version 5 neither the 6 nor older. However have a look at the config.log to understand where the ./configure is stuck it gives good info.   

Best Regards, Piero 
--
Pieremanuele Canepa
Room 104
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
-----------------------------------------------------------
________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Gabriele Sclauzero [sclauzer at sissa.it]
Sent: Monday, February 01, 2010 5:08 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] error: Fortran 77 compiler cannot create executables

Dear Masoud,

  first of all I found quite difficult to follow your thread, since you continue reporting
your old emails and one has to go till the bottom of the page (which is getting
progressively more and more far...) before understanding if you made any progress. Can you
try to structure better your posts, removing non necessary parts?

Masoud Nahali wrote:
>
>
> Dear Quantum Espresso Users
>
>  I had installed Quantum Espresso previously on my AMD (3 core)
>  parallel. but Now I get an error !!
>  I have installed Intel Compilers (version 11) included fort, icc,
>  icpc, and Math Kernel; and parallelized them by lam successfully.
>  my operating system is OpenSUSE 11.2 (64 bit). Also mpif77 and
>  mpicc work well on my 3 core AMD.
>
> I have installed ACML also, that is not necessary when we have MKL.
>
>  but error: Fortran 77 compiler cannot create executables !!
>
>  linux-4koa:~/Install/QSPRESSO4.1.2/espresso-4.1.2 # ./configure
>  MPIF90=mpif77 F77=mpif77 CC=mpicc --enable-parallel
>  checking build system type... x86_64-unknown-linux-gnu
>  checking architecture... x86_64
>  checking for ifort... ifort
>  checking for Fortran 77 compiler default output file name...
>  configure: error: Fortran 77 compiler cannot create executables
>  See `config.log' for more details.
>
>
>  with and without --enable-parallel I saw the same error. anyhow it is
>  amazing that I had installed parallel Quantum Espresso on this AMD and
>  using
>  CentOS5.4 (64 bit) as the Operating system.

It's amazing that after a couple of weeks we are still stuck at the same point... Is there
anyone in your room/floor/building/institution that can help you in installing properly a
parallel Fortran compiler and then setup the bash environment correctly (if you don't want
to read the instructions that usually come with the MPI package)?
That would be the starting point. If you don't have a working compiler and bash
environment there are few chances that configure script of QE could do its job.

>
>
>  This is Ngoc Linh Nguyen's solution :
> The problem could come from Fortran 77 compiler.
> You say that the Intel Compilers (version 11) included ifort, icc ...
> has been installed, so let try compiling without specifying "F77=mpif77
> CC=mpicc".
>
> but this can not help me, and the error remained.
>
> Someone here suggested me below lines but the error remained:

No! If I remember well, someone suggested to try with MPIF90=mpif90. The option
MPIF90=mpif77 that you still continue to use is obviously wrong... can you see why?


>
> linux-76gb:~/LinSoft/QSPRESSO4.1.2/espresso-4.1.2 # ./configure MPIF90=mpif77 F77=ifort CC=icc ?enable-parallel
> checking build system type... x86_64-unknown-linux-gnu
> checking architecture... x86_64
> checking for ifort... ifort
> checking for Fortran 77 compiler default output file name... configure: error: Fortran 77 compiler cannot create executables
> See `config.log' for more details.
>
>
> Is it really necessary to install a F77 compiler?
> I think that the ifort is sufficient !! No ?!!

 From what I can see from the Makefile, there is one single routine which needs F77
(flib/dlamch.f). Anyway the question is why your compiler seems not to work. You have to
understand this before running configure again. For instance try to compile that f77
subroutine alone and see if it works.


Regards


GS

>
> I appreciate so much if you help me. Many thanks
>
>
> Masoud Nahali
> SUT
> Physical Chemistry
>
>
>
> ------------------------------------------------------------------------
> Hotmail: Trusted email with powerful SPAM protection. Sign up now.
> <https://signup.live.com/signup.aspx?id=60969>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

--


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

From nicvok at freenet.de  Tue Feb  2 13:59:52 2010
From: nicvok at freenet.de (Nicki Frank Hinsche)
Date: Tue, 2 Feb 2010 13:59:52 +0100
Subject: [Pw_forum] Complex bandstructure for lmax=3
Message-ID: <6FFB1567-6298-4597-B90C-0B260F7AD95E@freenet.de>

Dear all, especially Mr. Smogunov and Mr. Dal Corso,

I have treated several systems containing the element Bi - the scf  
calculations went well. For now I am interested in the complex  
bandstructure and every time pwcond interrupted with the error message:

from four : error #1
ls not programmed

After some investigations in the code I found out, that the  
calculation of the complex bstr. is only possible up to an angular  
momentum of l=2 (esp. the bidimensional FT of the beta function) and  
the pseudo Bi has contributions  of f-orbitals - so the error can be  
understood.
So my question is whether it is possible to omit the expansion of l>2  
per parameter, as they are not physically relevant for my system or  
the other case to implement the FT for l=3. In the latter case is  
there some explaining literature?

Thanks in advance...

Nicki


-------------------------------------------------------------
Nicki Frank Hinsche, Dipl. Phys.
Institute of physics - Theoretical physics,
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525460
-------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100202/0f3f0d0e/attachment.htm 

From scandolo at ictp.it  Tue Feb  2 16:19:36 2010
From: scandolo at ictp.it (Sandro Scandolo)
Date: Tue, 02 Feb 2010 16:19:36 +0100
Subject: [Pw_forum] Fw : ev.x procedures
In-Reply-To: <412387.53480.qm@web26503.mail.ukl.yahoo.com>
References: <412387.53480.qm@web26503.mail.ukl.yahoo.com>
Message-ID: <4B684288.9020605@ictp.it>

Dear Bertrand,

pressure is not an input of your pw calculation. It is an output of the 
ev.x calculation.

What ev.x does is to fit the results of your E(V) pw calculations to a 
chosen EOS functional form, with a number of parameters. Most functional 
forms (e.g. Birch-Murnaghan) include the parameters K and K' (see 
http://en.wikipedia.org/wiki/Birch-Murnaghan_equation_of_state ). P(V) 
can then be calculated from the chosen E(V) (and the fitted parameters) 
as P(V)=-dE(V)/dV .

Notice that the P(V) calculated form the EOS with the fitted parameters 
may be slightly different with respect to the one calculated by pw.x at 
the volumes where you did your pw.x calculations. But this is another 
story (related to 
http://www.quantum-espresso.org/wiki/index.php/Methodological_Background#Stress 
).

So, coming to your question, K' is not obtained by finite differences, 
but rather directly as a result of the E(V) fit.

Sandro


Bertrand SITAMTZE wrote:
>
>
> --- En date de : *Mar 2.2.10, Bertrand SITAMTZE /<siyouber at yahoo.fr>/* 
> a ?crit :
>
>
>     De: Bertrand SITAMTZE <siyouber at yahoo.fr>
>     Objet: ev.x procedures
>     ?: "pw code" <pw_forum at pwscf.org>
>     Date: Mardi 2 F?vrier 2010, 11h04
>
>     (SORRY, THERE WAS A SMALL MISTAKE IN MY PREVIOUS MESSAGE)
>
>
>     Dear all,
>
>     As I know, scf and nscf in pw.x are with zero pressure (please
>     correct me if I am wrong). Thus, when evaluating the EOS
>     parameters with ev.x, the code uses the E vs VOLUME data to
>     evaluate the bulk modulus throught the second derivative. But, how
>     does the code proceed in order to evaluate the pressure derivative
>     of the bulk modulus K', without varing the pressure? If otherwise,
>     can somebody tell me the range of pressure used to evaluate K'?
>
>     Please, note that K' is defined as K'=(dK/dP) at P=0.
>
>
>     Thanks very much for your answers.
>
>
>
>     ***************************************
>     Bertrand SITAMTZE YOUMBI
>     Laboratory of Material Sciences
>     University of Yaounde I-Cameroon
>     *************************************
>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

-- 
Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo


From kirtinandan07 at gmail.com  Tue Feb  2 17:11:35 2010
From: kirtinandan07 at gmail.com (vicky singh)
Date: Tue, 2 Feb 2010 21:41:35 +0530
Subject: [Pw_forum] Fw : ev.x procedures
In-Reply-To: <4B684288.9020605@ictp.it>
References: <412387.53480.qm@web26503.mail.ukl.yahoo.com>
	<4B684288.9020605@ictp.it>
Message-ID: <62568ed71002020811l68346008v41510a1e13f64a36@mail.gmail.com>

hi

if i studying any new system and i have no idea if the system is
ferromagnetic or not how should i run my scf calculation. for eg Ni is
ferromagnetic but if want to study alloy of Nickel should i still give spin
and starting magnetization. please clarify my problem.

vicky
research student
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100202/e1a6c956/attachment.htm 

From ttduyle at gmail.com  Tue Feb  2 18:07:35 2010
From: ttduyle at gmail.com (Duy Le)
Date: Tue, 2 Feb 2010 12:07:35 -0500
Subject: [Pw_forum] Fw : ev.x procedures
In-Reply-To: <62568ed71002020811l68346008v41510a1e13f64a36@mail.gmail.com>
References: <412387.53480.qm@web26503.mail.ukl.yahoo.com>
	<4B684288.9020605@ictp.it> 
	<62568ed71002020811l68346008v41510a1e13f64a36@mail.gmail.com>
Message-ID: <8974d3b21002020907r6d29063atf6fdefa401300d48@mail.gmail.com>

Hi Vicky,
Why don't you create a new email (instead of hitting Reply) with a NEW
SUBJECT so that your question won't crash other people's thread? I
really get frustrated when reading something which is not related to
the thread.

About your question: indeed you need to perform spin polarized AND
non-spin polarized calculation then compare the results.

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Tue, Feb 2, 2010 at 11:11 AM, vicky singh <kirtinandan07 at gmail.com> wrote:
> hi
>
> if i studying any new system and i have no idea if the system is
> ferromagnetic or not how should i run my scf calculation. for eg Ni is
> ferromagnetic but if want to study alloy of Nickel should i still give spin
> and starting magnetization. please clarify my problem.
>
> vicky
> research student
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From siyouber at yahoo.fr  Wed Feb  3 13:17:03 2010
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Wed, 3 Feb 2010 12:17:03 +0000 (GMT)
Subject: [Pw_forum] Fw : ev.x procedures
In-Reply-To: <4B684288.9020605@ictp.it>
Message-ID: <353782.72088.qm@web26503.mail.ukl.yahoo.com>

Dear Sandro and users,

Thanks for your clarifications.
So, if I want to plot the P-V diagram, I can just calculate the pressure for each volume using the EOS,since the fitting parameters are already known. Is it correct?

Also, when implementing the fitting procedure iteratively with ev.x, on has to choose between the Murnagham, Birch 1 and Birch 2. According to me, there is nothing in the litterature known as Birch 1 and Birch 2. I thing they refer to Second order and Third order Birch-Murnagham EOS. I would like you to clarify it for me.


Thanks once again



?? ***************************************
>? ???Bertrand SITAMTZE YOUMBI
>? ???Laboratory of Material Sciences
>? ???University of Yaounde I-Cameroon
>? ???*************************************


--- En date de?: Mar 2.2.10, Sandro Scandolo <scandolo at ictp.it> a ?crit?:

De: Sandro Scandolo <scandolo at ictp.it>
Objet: Re: [Pw_forum] Fw : ev.x procedures
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Mardi 2 F?vrier 2010, 16h19

Dear Bertrand,

pressure is not an input of your pw calculation. It is an output of the 
ev.x calculation.

What ev.x does is to fit the results of your E(V) pw calculations to a 
chosen EOS functional form, with a number of parameters. Most functional 
forms (e.g. Birch-Murnaghan) include the parameters K and K' (see 
http://en.wikipedia.org/wiki/Birch-Murnaghan_equation_of_state ). P(V) 
can then be calculated from the chosen E(V) (and the fitted parameters) 
as P(V)=-dE(V)/dV .

Notice that the P(V) calculated form the EOS with the fitted parameters 
may be slightly different with respect to the one calculated by pw.x at 
the volumes where you did your pw.x calculations. But this is another 
story (related to 
http://www.quantum-espresso.org/wiki/index.php/Methodological_Background#Stress 
).

So, coming to your question, K' is not obtained by finite differences, 
but rather directly as a result of the E(V) fit.

Sandro


Bertrand SITAMTZE wrote:
>
>
> --- En date de : *Mar 2.2.10, Bertrand SITAMTZE /<siyouber at yahoo.fr>/* 
> a ?crit :
>
>
>? ???De: Bertrand SITAMTZE <siyouber at yahoo.fr>
>? ???Objet: ev.x procedures
>? ????: "pw code" <pw_forum at pwscf.org>
>? ???Date: Mardi 2 F?vrier 2010, 11h04
>
>? ???(SORRY, THERE WAS A SMALL MISTAKE IN MY PREVIOUS MESSAGE)
>
>
>? ???Dear all,
>
>? ???As I know, scf and nscf in pw.x are with zero pressure (please
>? ???correct me if I am wrong). Thus, when evaluating the EOS
>? ???parameters with ev.x, the code uses the E vs VOLUME data to
>? ???evaluate the bulk modulus throught the second derivative. But, how
>? ???does the code proceed in order to evaluate the pressure derivative
>? ???of the bulk modulus K', without varing the pressure? If otherwise,
>? ???can somebody tell me the range of pressure used to evaluate K'?
>
>? ???Please, note that K' is defined as K'=(dK/dP) at P=0.
>
>
>? ???Thanks very much for your answers.
>
>
>
>? ???***************************************
>? ???Bertrand SITAMTZE YOUMBI
>? ???Laboratory of Material Sciences
>? ???University of Yaounde I-Cameroon
>? ???*************************************
>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>???

-- 
Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100203/42f8ac4a/attachment.htm 

From smogunov at sissa.it  Wed Feb  3 14:02:23 2010
From: smogunov at sissa.it (Alexandre Smogunov)
Date: Wed,  3 Feb 2010 14:02:23 +0100
Subject: [Pw_forum] Complex bandstructure for lmax=3
In-Reply-To: <6FFB1567-6298-4597-B90C-0B260F7AD95E@freenet.de>
References: <6FFB1567-6298-4597-B90C-0B260F7AD95E@freenet.de>
Message-ID: <20100203140223.67jp4qi9wks0g0ks@webmail.sissa.it>

Dear Nicki
You are right, the case of l>2 is not unfortunately
implemented yet... someone having time should take care of that
probably. One needs to modify four.f90 routine computing
2D Fourier transforms to extend it for the l=3 case.
There are only my notes with the details but at the moment
I do not have them with me. If, by some reason as you say,
f projectors are not important, a simple solution
would be just to decrease nbeta for Bi by one somewhere
at the beginnig so that nonlocal f orbitals will not be
generated in init_orbitals routine.

All the best,
Alexander

Quoting Nicki Frank Hinsche <nicvok at freenet.de>:

> Dear all, especially Mr. Smogunov and Mr. Dal Corso,
>
> I have treated several systems containing the element Bi - the scf
> calculations went well. For now I am interested in the complex
> bandstructure and every time pwcond interrupted with the error message:
>
> from four : error #1
> ls not programmed
>
> After some investigations in the code I found out, that the
> calculation of the complex bstr. is only possible up to an angular
> momentum of l=2 (esp. the bidimensional FT of the beta function) and
> the pseudo Bi has contributions  of f-orbitals - so the error can be
> understood.
> So my question is whether it is possible to omit the expansion of l>2
> per parameter, as they are not physically relevant for my system or
> the other case to implement the FT for l=3. In the latter case is
> there some explaining literature?
>
> Thanks in advance...
>
> Nicki
>
>
> -------------------------------------------------------------
> Nicki Frank Hinsche, Dipl. Phys.
> Institute of physics - Theoretical physics,
> Martin-Luther-University Halle-Wittenberg,
> Von-Seckendorff-Platz 1, Room 1.07
> D-06120 Halle/Saale, Germany
> Tel.: ++49 345 5525460
> -------------------------------------------------------------



----------------------------------------------------------------
   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/



From wongkc81 at gmail.com  Wed Feb  3 16:59:48 2010
From: wongkc81 at gmail.com (Wong Kelvin)
Date: Wed, 3 Feb 2010 23:59:48 +0800
Subject: [Pw_forum] how to conver to unit of eV/atom in supercell?
Message-ID: <f9a44fd31002030759t1e0be5c4q3e9dd96e90aa9960@mail.gmail.com>

Dear all

when i calculate a single atomc Cu primitive cell, the energy is ~ -87 Ry.
How to convert it to the eV/atom which normally is around -3.7 eV?

Thanks
Wong
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100203/3d6d43e5/attachment.htm 

From scandolo at ictp.it  Thu Feb  4 00:21:38 2010
From: scandolo at ictp.it (Sandro Scandolo)
Date: Thu, 04 Feb 2010 00:21:38 +0100
Subject: [Pw_forum] Fw : ev.x procedures
In-Reply-To: <353782.72088.qm@web26503.mail.ukl.yahoo.com>
References: <353782.72088.qm@web26503.mail.ukl.yahoo.com>
Message-ID: <4B6A0502.1020209@ictp.it>

Dear Bernard,

>
> So, if I want to plot the P-V diagram, I can just calculate the 
> pressure for each volume using the EOS,since the fitting parameters 
> are already known. Is it correct?
>

Yes, correct.

>
> Also, when implementing the fitting procedure iteratively with ev.x, 
> on has to choose between the Murnagham, Birch 1 and Birch 2. According 
> to me, there is nothing in the litterature known as Birch 1 and Birch 
> 2. I thing they refer to Second order and Third order Birch-Murnagham 
> EOS. I would like you to clarify it for me.
>

I presume so, but you may wish to check what's inside ev.f90 and let us 
know. :-)

Regards,
Sandro
 


>
>
>
> --- En date de : *Mar 2.2.10, Sandro Scandolo /<scandolo at ictp.it>/* a 
> ?crit :
>
>
>     De: Sandro Scandolo <scandolo at ictp.it>
>     Objet: Re: [Pw_forum] Fw : ev.x procedures
>     ?: "PWSCF Forum" <pw_forum at pwscf.org>
>     Date: Mardi 2 F?vrier 2010, 16h19
>
>     Dear Bertrand,
>
>     pressure is not an input of your pw calculation. It is an output
>     of the
>     ev.x calculation.
>
>     What ev.x does is to fit the results of your E(V) pw calculations
>     to a
>     chosen EOS functional form, with a number of parameters. Most
>     functional
>     forms (e.g. Birch-Murnaghan) include the parameters K and K' (see
>     http://en.wikipedia.org/wiki/Birch-Murnaghan_equation_of_state ).
>     P(V)
>     can then be calculated from the chosen E(V) (and the fitted
>     parameters)
>     as P(V)=-dE(V)/dV .
>
>     Notice that the P(V) calculated form the EOS with the fitted
>     parameters
>     may be slightly different with respect to the one calculated by
>     pw.x at
>     the volumes where you did your pw.x calculations. But this is another
>     story (related to
>     http://www.quantum-espresso.org/wiki/index.php/Methodological_Background#Stress
>
>     ).
>
>     So, coming to your question, K' is not obtained by finite
>     differences,
>     but rather directly as a result of the E(V) fit.
>
>     Sandro
>
>
>     Bertrand SITAMTZE wrote:
>     >
>     >
>     > --- En date de : *Mar 2.2.10, Bertrand SITAMTZE
>     /<siyouber at yahoo.fr </mc/compose?to=siyouber at yahoo.fr>>/*
>     > a ?crit :
>     >
>     >
>     >     De: Bertrand SITAMTZE <siyouber at yahoo.fr
>     </mc/compose?to=siyouber at yahoo.fr>>
>     >     Objet: ev.x procedures
>     >     ?: "pw code" <pw_forum at pwscf.org
>     </mc/compose?to=pw_forum at pwscf.org>>
>     >     Date: Mardi 2 F?vrier 2010, 11h04
>     >
>     >     (SORRY, THERE WAS A SMALL MISTAKE IN MY PREVIOUS MESSAGE)
>     >
>     >
>     >     Dear all,
>     >
>     >     As I know, scf and nscf in pw.x are with zero pressure (please
>     >     correct me if I am wrong). Thus, when evaluating the EOS
>     >     parameters with ev.x, the code uses the E vs VOLUME data to
>     >     evaluate the bulk modulus throught the second derivative.
>     But, how
>     >     does the code proceed in order to evaluate the pressure
>     derivative
>     >     of the bulk modulus K', without varing the pressure? If
>     otherwise,
>     >     can somebody tell me the range of pressure used to evaluate K'?
>     >
>     >     Please, note that K' is defined as K'=(dK/dP) at P=0.
>     >
>     >
>     >     Thanks very much for your answers.
>     >
>     >
>     >
>     >     ***************************************
>     >     Bertrand SITAMTZE YOUMBI
>     >     Laboratory of Material Sciences
>     >     University of Yaounde I-Cameroon
>     >     *************************************
>     >
>     >
>     >
>     >
>     ------------------------------------------------------------------------
>     >
>     > _______________________________________________
>     > Pw_forum mailing list
>     > Pw_forum at pwscf.org </mc/compose?to=Pw_forum at pwscf.org>
>     > http://www.democritos.it/mailman/listinfo/pw_forum
>     >   
>
>     -- 
>     Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo
>     <http://www.ictp.it/%7Escandolo>
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org </mc/compose?to=Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

-- 
Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo


From kirtinandan07 at gmail.com  Thu Feb  4 05:15:55 2010
From: kirtinandan07 at gmail.com (vicky singh)
Date: Thu, 4 Feb 2010 09:45:55 +0530
Subject: [Pw_forum] how to conver to unit of eV/atom in supercell?
In-Reply-To: <f9a44fd31002030759t1e0be5c4q3e9dd96e90aa9960@mail.gmail.com>
References: <f9a44fd31002030759t1e0be5c4q3e9dd96e90aa9960@mail.gmail.com>
Message-ID: <62568ed71002032015n4040df14sd84a22d729bf83f@mail.gmail.com>

hi
there is a simple convertion factor of    1 Rydberg (Ry ) = 13.6056981 eV
and 1 eV =1.60217733 x 10-19 Joules. use it

kaushal

On Wed, Feb 3, 2010 at 9:29 PM, Wong Kelvin <wongkc81 at gmail.com> wrote:

> Dear all
>
> when i calculate a single atomc Cu primitive cell, the energy is ~ -87 Ry.
> How to convert it to the eV/atom which normally is around -3.7 eV?
>
> Thanks
> Wong
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100204/48078f4a/attachment.htm 

From vtmtrinh at caltech.edu  Thu Feb  4 06:54:23 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Wed, 3 Feb 2010 21:54:23 -0800 (PST)
Subject: [Pw_forum] Kponts generation from kpoint.x
Message-ID: <49307.66.215.89.65.1265262863.squirrel@webmail.caltech.edu>

Dear Pwscf,

I run a nscf calculation with k-point grid of 12x12x12 (automatic).  From
the output of pw.x, I saw 163 kpoints were generated and computed.  Since
I would like to get the whole 3D-band structure, I run kpoint.x to get
other kpoints.  A number of kpoints generated by pw.x (for the nscf
calcultion) could be found te coincide with those generated by kpoint.x. 
However, there many kpoints generated by pw.x could not found in the
output of kpoint.x.  I am not sure about the reason why there is the
difference here: Is it due to reverse symmetry or something else?   I
appreciate very much if you could tell me why.

Best,

Trinh Vo

JPL/CalTech




From vtmtrinh at caltech.edu  Thu Feb  4 07:35:54 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Wed, 3 Feb 2010 22:35:54 -0800 (PST)
Subject: [Pw_forum] Kponts generation from kpoint.x
In-Reply-To: <49307.66.215.89.65.1265262863.squirrel@webmail.caltech.edu>
References: <49307.66.215.89.65.1265262863.squirrel@webmail.caltech.edu>
Message-ID: <49394.66.215.89.65.1265265354.squirrel@webmail.caltech.edu>

I am sorry.  I had a mistake in the previous email.  I meant "inverse
symmetry."

Trinh

Dear Pwscf,
>
> I run a nscf calculation with k-point grid of 12x12x12 (automatic).  From
> the output of pw.x, I saw 163 kpoints were generated and computed.  Since
> I would like to get the whole 3D-band structure, I run kpoint.x to get
> other kpoints.  A number of kpoints generated by pw.x (for the nscf
> calcultion) could be found te coincide with those generated by kpoint.x.
> However, there many kpoints generated by pw.x could not found in the
> output of kpoint.x.  I am not sure about the reason why there is the
> difference here: Is it due to reverse symmetry or something else?   I
> appreciate very much if you could tell me why.
>
> Best,
>
> Trinh Vo
>
> JPL/CalTech
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From vtmtrinh at caltech.edu  Thu Feb  4 07:49:01 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Wed, 3 Feb 2010 22:49:01 -0800 (PST)
Subject: [Pw_forum] Kponts generation from kpoint.x
In-Reply-To: <49307.66.215.89.65.1265262863.squirrel@webmail.caltech.edu>
References: <49307.66.215.89.65.1265262863.squirrel@webmail.caltech.edu>
Message-ID: <49417.66.215.89.65.1265266141.squirrel@webmail.caltech.edu>

Dear PWSCF Users,

I also checked prevoius discussions in PWSCF forum.  pw.x also takes into
consideration of the crystal symmetry, while kpoint.x uses lattice
symmetry.  (My studied system is body-cntered tetragonal cell). It seems
that I could not use the kpoints list given by kpoint.x.   If I would like
to obtain a whole list of kpoints (consistent with those generated by
pw.x), how could I do so?

Thank you,

Trinh

> Dear Pwscf,
>
> I run a nscf calculation with k-point grid of 12x12x12 (automatic).  From
> the output of pw.x, I saw 163 kpoints were generated and computed.  Since
> I would like to get the whole 3D-band structure, I run kpoint.x to get
> other kpoints.  A number of kpoints generated by pw.x (for the nscf
> calcultion) could be found te coincide with those generated by kpoint.x.
> However, there many kpoints generated by pw.x could not found in the
> output of kpoint.x.  I am not sure about the reason why there is the
> difference here: Is it due to reverse symmetry or something else?   I
> appreciate very much if you could tell me why.
>
> Best,
>
> Trinh Vo
>
> JPL/CalTech
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From giannozz at democritos.it  Thu Feb  4 08:48:38 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 4 Feb 2010 08:48:38 +0100
Subject: [Pw_forum] Kponts generation from kpoint.x
In-Reply-To: <49417.66.215.89.65.1265266141.squirrel@webmail.caltech.edu>
References: <49307.66.215.89.65.1265262863.squirrel@webmail.caltech.edu>
	<49417.66.215.89.65.1265266141.squirrel@webmail.caltech.edu>
Message-ID: <680AB988-245A-47ED-8517-BD239D213990@democritos.it>


On Feb 4, 2010, at 7:49 , vtmtrinh at caltech.edu wrote:

> If I would like to obtain a whole list of kpoints (consistent with  
> those
> generated by pw.x), how could I do so?

what do you mean by "a whole list of k-points"? one that covers the  
entire
BZ ?  there is an option in kpoints.x . You can also use option "nosym"
in pw.x.

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From sclauzer at sissa.it  Thu Feb  4 09:02:45 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Thu, 04 Feb 2010 09:02:45 +0100
Subject: [Pw_forum] Kponts generation from kpoint.x
In-Reply-To: <49417.66.215.89.65.1265266141.squirrel@webmail.caltech.edu>
References: <49307.66.215.89.65.1265262863.squirrel@webmail.caltech.edu>
	<49417.66.215.89.65.1265266141.squirrel@webmail.caltech.edu>
Message-ID: <4B6A7F25.4010806@sissa.it>



vtmtrinh at caltech.edu wrote:
> Dear PWSCF Users,
> 
> I also checked prevoius discussions in PWSCF forum.  pw.x also takes into
> consideration of the crystal symmetry, while kpoint.x uses lattice
> symmetry.  (My studied system is body-cntered tetragonal cell). It seems
> that I could not use the kpoints list given by kpoint.x.   If I would like

You got the point!

> to obtain a whole list of kpoints (consistent with those generated by
> pw.x), how could I do so?

I'm not sure that your request is totally clear to me. If you want the full list of 
k-points, without any symmetry reduction, you can use kpoints.x: it has an option which 
prints on output the full list, together with an index which tells you if there is in the 
list another k-point which is equivalent by symmetry.
I think you could even generate the mesh "by hand" in crystal coordinates: it is a 
regularly spaced grid in a three dimensional cube, possibly shifted from the origin.
Give a look inside PW/kpoint_grid.f90:

   do i=1,nk1
      do j=1,nk2
         do k=1,nk3
            !  this is nothing but consecutive ordering
            n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1
            !  xkg are the components of the complete grid in crystal axis
            xkg(1,n) = DBLE(i-1)/nk1 + DBLE(k1)/2/nk1
            xkg(2,n) = DBLE(j-1)/nk2 + DBLE(k2)/2/nk2
            xkg(3,n) = DBLE(k-1)/nk3 + DBLE(k3)/2/nk3
         end do
      end do
   end do

However maybe there is no need to do this if you simply want to run a nscf calculation on 
a full 3D grid of k-point; try with

nosym=.TRUE.
noinv=.TRUE.

It should disable any symmetry reduction in the generation of the k-point list (but also 
symmetrization of charge).



HTH

GS



> 
> Thank you,
> 
> Trinh
> 
>> Dear Pwscf,
>>
>> I run a nscf calculation with k-point grid of 12x12x12 (automatic).  From
>> the output of pw.x, I saw 163 kpoints were generated and computed.  Since
>> I would like to get the whole 3D-band structure, I run kpoint.x to get
>> other kpoints.  A number of kpoints generated by pw.x (for the nscf
>> calcultion) could be found te coincide with those generated by kpoint.x.
>> However, there many kpoints generated by pw.x could not found in the
>> output of kpoint.x.  I am not sure about the reason why there is the
>> difference here: Is it due to reverse symmetry or something else?   I
>> appreciate very much if you could tell me why.
>>
>> Best,
>>
>> Trinh Vo
>>
>> JPL/CalTech
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From sclauzer at sissa.it  Thu Feb  4 09:08:41 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Thu, 04 Feb 2010 09:08:41 +0100
Subject: [Pw_forum] how to conver to unit of eV/atom in supercell?
In-Reply-To: <f9a44fd31002030759t1e0be5c4q3e9dd96e90aa9960@mail.gmail.com>
References: <f9a44fd31002030759t1e0be5c4q3e9dd96e90aa9960@mail.gmail.com>
Message-ID: <4B6A8089.9080009@sissa.it>



Wong Kelvin wrote:
> Dear all
>  
> when i calculate a single atomc Cu primitive cell, the energy is ~ -87 

What are you trying to compute? An isolated atom or a bulk phase? In any case, if you are 
using pseudopotentials the total energy has not any physical meaning by itself. What is 
physically relevant are energy differences.

> Ry. How to convert it to the eV/atom which normally is around -3.7 eV?

Where did you get this value of -3.7 and what does it actually refer to? I mean, to which 
physical quantity?


GS


>  
> Thanks
> Wong
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From Trinh.Vo at jpl.nasa.gov  Thu Feb  4 09:11:43 2010
From: Trinh.Vo at jpl.nasa.gov (Vo, Trinh (388C))
Date: Thu, 4 Feb 2010 00:11:43 -0800
Subject: [Pw_forum] Kponts generation from kpoint.x
In-Reply-To: <4B6A7F25.4010806@sissa.it>
Message-ID: <C78FC13F.128B%Trinh.Vo@jpl.nasa.gov>

Hi Paol and Gabriele,

Thank you very much for reply.

Yes, I need kpoints for entire BZ.  Yes, I used that option (kpoint.x) to
print out all kpoints. I then found that a number of kpoints from pw.x did
not in the list of kpoints generated by kpoint.x, so I was confused.  I have
just made further checks, I saw that they are actually equivalent within a
reciprocal vector.  Thus it is fine now.  :-).

Thank you 


On 2/4/10 12:02 AM, "Gabriele Sclauzero" <sclauzer at sissa.it> wrote:

> 
> 
> vtmtrinh at caltech.edu wrote:
>> Dear PWSCF Users,
>> 
>> I also checked prevoius discussions in PWSCF forum.  pw.x also takes into
>> consideration of the crystal symmetry, while kpoint.x uses lattice
>> symmetry.  (My studied system is body-cntered tetragonal cell). It seems
>> that I could not use the kpoints list given by kpoint.x.   If I would like
> 
> You got the point!
> 
>> to obtain a whole list of kpoints (consistent with those generated by
>> pw.x), how could I do so?
> 
> I'm not sure that your request is totally clear to me. If you want the full
> list of 
> k-points, without any symmetry reduction, you can use kpoints.x: it has an
> option which 
> prints on output the full list, together with an index which tells you if
> there is in the 
> list another k-point which is equivalent by symmetry.
> I think you could even generate the mesh "by hand" in crystal coordinates: it
> is a 
> regularly spaced grid in a three dimensional cube, possibly shifted from the
> origin.
> Give a look inside PW/kpoint_grid.f90:
> 
>    do i=1,nk1
>       do j=1,nk2
>          do k=1,nk3
>             !  this is nothing but consecutive ordering
>             n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1
>             !  xkg are the components of the complete grid in crystal axis
>             xkg(1,n) = DBLE(i-1)/nk1 + DBLE(k1)/2/nk1
>             xkg(2,n) = DBLE(j-1)/nk2 + DBLE(k2)/2/nk2
>             xkg(3,n) = DBLE(k-1)/nk3 + DBLE(k3)/2/nk3
>          end do
>       end do
>    end do
> 
> However maybe there is no need to do this if you simply want to run a nscf
> calculation on 
> a full 3D grid of k-point; try with
> 
> nosym=.TRUE.
> noinv=.TRUE.
> 
> It should disable any symmetry reduction in the generation of the k-point list
> (but also 
> symmetrization of charge).
> 
> 
> 
> HTH
> 
> GS
> 
> 
> 
>> 
>> Thank you,
>> 
>> Trinh
>> 
>>> Dear Pwscf,
>>> 
>>> I run a nscf calculation with k-point grid of 12x12x12 (automatic).  From
>>> the output of pw.x, I saw 163 kpoints were generated and computed.  Since
>>> I would like to get the whole 3D-band structure, I run kpoint.x to get
>>> other kpoints.  A number of kpoints generated by pw.x (for the nscf
>>> calcultion) could be found te coincide with those generated by kpoint.x.
>>> However, there many kpoints generated by pw.x could not found in the
>>> output of kpoint.x.  I am not sure about the reason why there is the
>>> difference here: Is it due to reverse symmetry or something else?   I
>>> appreciate very much if you could tell me why.
>>> 
>>> Best,
>>> 
>>> Trinh Vo
>>> 
>>> JPL/CalTech
>>> 
>>> 
>>> 
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>> 
>> 
>> 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 


From julen.azpiroz at gmail.com  Thu Feb  4 10:17:58 2010
From: julen.azpiroz at gmail.com (Julen Ibanez Azpiroz)
Date: Thu, 4 Feb 2010 10:17:58 +0100
Subject: [Pw_forum] (no subject)
Message-ID: <d6e008d81002040117n78aeb534i3d4f280147ab3d82@mail.gmail.com>

Hello

I am trying to relax a system with unit cell made of 24 silicon atoms and 2
talium atoms, one in each edge. I wish the system to be a surface, so the
unit cell has vacuum between the talium atoms so that they do not "see" each
other. I tried to relax it following the Example03 of Quantum Espresso which
is a surface of  "al001". In the example there are two methods, I followed
the first one, the one of the "bfgs" method. When I use Scalar_Relativistic
pseudopotentials (for both atoms) it is Ok, after some trials the system
relaxes. However, when I use Relativistic pseudopotentials (for both atoms)
the system cannot relax, after many trials the system repeats the atomic
configuration and stops. I have tried both, to let all the atoms move and to
let move just a few of the surface, keeping the other fixed, but it does not
work anyway. The most I can get is that the force in every atom is smaller
than 0.01Ry/au. Both pseudopotentials work allright in simpler models. I
would appreciate any suggestion. Thank you very much

Julen

UPV/EHU, Fisica de la Matertia Condensada
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100204/57c4cdcb/attachment.htm 

From sclauzer at sissa.it  Thu Feb  4 11:28:17 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Thu, 04 Feb 2010 11:28:17 +0100
Subject: [Pw_forum] (no subject)
In-Reply-To: <d6e008d81002040117n78aeb534i3d4f280147ab3d82@mail.gmail.com>
References: <d6e008d81002040117n78aeb534i3d4f280147ab3d82@mail.gmail.com>
Message-ID: <4B6AA141.4090004@sissa.it>


My "semi-empirical" suggestion is to restart with ion_dynamics='damp' and see if the 
problem persist. Maybe you can do a few steps of damped dynamics and then restart again 
with BFGS. Probably this will not solve your problem, but you can give a try ;-)

HTH

GS


PS: you should chose better the subject of your posts next time...


Julen Ibanez Azpiroz wrote:
> Hello
> 
> I am trying to relax a system with unit cell made of 24 silicon atoms 
> and 2 talium atoms, one in each edge. I wish the system to be a surface, 
> so the unit cell has vacuum between the talium atoms so that they do not 
> "see" each other. I tried to relax it following the Example03 of Quantum 
> Espresso which is a surface of  "al001". In the example there are two 
> methods, I followed the first one, the one of the "bfgs" method. When I 
> use Scalar_Relativistic pseudopotentials (for both atoms) it is Ok, 
> after some trials the system relaxes. However, when I use Relativistic 
> pseudopotentials (for both atoms) the system cannot relax, after many 
> trials the system repeats the atomic configuration and stops. I have 
> tried both, to let all the atoms move and to let move just a few of the 
> surface, keeping the other fixed, but it does not work anyway. The most 
> I can get is that the force in every atom is smaller than 0.01Ry/au. 
> Both pseudopotentials work allright in simpler models. I would 
> appreciate any suggestion. Thank you very much
> 
> Julen
> 
> UPV/EHU, Fisica de la Matertia Condensada
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From sclauzer at sissa.it  Thu Feb  4 11:32:34 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Thu, 04 Feb 2010 11:32:34 +0100
Subject: [Pw_forum] (no subject)
In-Reply-To: <4B6AA141.4090004@sissa.it>
References: <d6e008d81002040117n78aeb534i3d4f280147ab3d82@mail.gmail.com>
	<4B6AA141.4090004@sissa.it>
Message-ID: <4B6AA242.1020807@sissa.it>


On top of what I said (assuming that your PPs are good): maybe you should also try to 
increase cutoffs of wavefunctions or charge density. You can first do a convergence test 
on the forces computed after a simple scf run (remember that forces are harder to converge 
than total energy).

GS

Gabriele Sclauzero wrote:
> My "semi-empirical" suggestion is to restart with ion_dynamics='damp' and see if the 
> problem persist. Maybe you can do a few steps of damped dynamics and then restart again 
> with BFGS. Probably this will not solve your problem, but you can give a try ;-)
> 
> HTH
> 
> GS
> 
> 
> PS: you should chose better the subject of your posts next time...
> 
> 
> Julen Ibanez Azpiroz wrote:
>> Hello
>>
>> I am trying to relax a system with unit cell made of 24 silicon atoms 
>> and 2 talium atoms, one in each edge. I wish the system to be a surface, 
>> so the unit cell has vacuum between the talium atoms so that they do not 
>> "see" each other. I tried to relax it following the Example03 of Quantum 
>> Espresso which is a surface of  "al001". In the example there are two 
>> methods, I followed the first one, the one of the "bfgs" method. When I 
>> use Scalar_Relativistic pseudopotentials (for both atoms) it is Ok, 
>> after some trials the system relaxes. However, when I use Relativistic 
>> pseudopotentials (for both atoms) the system cannot relax, after many 
>> trials the system repeats the atomic configuration and stops. I have 
>> tried both, to let all the atoms move and to let move just a few of the 
>> surface, keeping the other fixed, but it does not work anyway. The most 
>> I can get is that the force in every atom is smaller than 0.01Ry/au. 
>> Both pseudopotentials work allright in simpler models. I would 
>> appreciate any suggestion. Thank you very much
>>
>> Julen
>>
>> UPV/EHU, Fisica de la Matertia Condensada
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From glapenna at iccom.cnr.it  Thu Feb  4 11:40:38 2010
From: glapenna at iccom.cnr.it (Giovanni La Penna)
Date: Thu, 4 Feb 2010 11:40:38 +0100 (CET)
Subject: [Pw_forum] Problems with CP when multiplicity>1
Message-ID: <alpine.LNX.2.00.1002041133320.6186@biurca.iccom.cnr.it>


When running cp (QE-4.1) with nelup>neldw (or equivalently
with multiplicity>1) in parallel environment
the program cp.x stops with the error:

from  redist_row2col  : error #         1
inconsistent size n

given by the call of redist_row2col in CPV/ortho.f90.

I made the following change in CPV/ortho.f90:

!old code
!            CALL redist_row2col( nupdwn(1), bephi(1,nlax+1), &
  bephi_c(1,nlax+1), nkbx, nlax, descla(1,2) )
!new code
             CALL redist_row2col( nupdwn(1), bephi(1,nlax+1), &
  bephi_c(1,nlax+1), nkbx, nlax, descla(1,1) )

And the program continues. Please, tell me if results
are reliable.
Thank you,
            Giovanni La Penna
============================================================
Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
tel.: +39 055 522-5264, fax: +39 055 522-5203
e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
skype: giovannilapenna
============================================================

From giannozz at democritos.it  Thu Feb  4 11:50:29 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 04 Feb 2010 11:50:29 +0100
Subject: [Pw_forum] Problems with CP when multiplicity>1
In-Reply-To: <alpine.LNX.2.00.1002041133320.6186@biurca.iccom.cnr.it>
References: <alpine.LNX.2.00.1002041133320.6186@biurca.iccom.cnr.it>
Message-ID: <4B6AA675.7090409@democritos.it>

Giovanni La Penna wrote:

> When running cp (QE-4.1) with nelup>neldw (...) in parallel
> environment the program cp.x stops with the error  [...]

the error you mention should have been fixed in v. 4.1.1.
The correct fix is this one:
http://qe-forge.org/cgi-bin/cvstrac/q-e/filediff?f=espresso/CPV/ortho.f90&v1=1.40&v2=1.41
that is, replace line marked with "-" with the one marked with "+":
           ALLOCATE( bephi_c ( nkbx, nlax*nspin ) )
           CALL redist_row2col( nupdwn(1), bephi, bephi_c, nkbx, nlax, 
descla(1,1) )
           IF( nspin == 2 ) THEN
-            CALL redist_row2col( nupdwn(1), bephi(1,nlax+1), 
bephi_c(1,nlax+1), nkbx, nlax, descla(1,2) )
+            CALL redist_row2col( nupdwn(2), bephi(1,nlax+1), 
bephi_c(1,nlax+1), nkbx, nlax, descla(1,2) )
           END IF
        END IF


P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From ismotochi at gmail.com  Thu Feb  4 13:47:48 2010
From: ismotochi at gmail.com (isaac motochi)
Date: Thu, 4 Feb 2010 15:47:48 +0300
Subject: [Pw_forum] s and p states
Message-ID: <9d6ea92e1002040447u1fcc58dx403bfda60de1d014@mail.gmail.com>

Hi all,

I have done a DOS calculation for diamond surface adsorbed with some
elements like Hydrogen and oxygen. From my DOS curves I can't get the
information on s and p peaks. Can anybody tell me how I can get a DOS curve
which has both the s and p orbital details apart from the total DOS envelope
alone. One of my sample DOS file is here attached.
Regards

Motochi
Moi University-Kenya
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100204/df63239e/attachment.htm 

From nnlinh at sissa.it  Thu Feb  4 14:07:42 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Thu, 04 Feb 2010 14:07:42 +0100
Subject: [Pw_forum] s and p states
In-Reply-To: <9d6ea92e1002040447u1fcc58dx403bfda60de1d014@mail.gmail.com>
References: <9d6ea92e1002040447u1fcc58dx403bfda60de1d014@mail.gmail.com>
Message-ID: <4B6AC69E.4090404@sissa.it>

isaac motochi wrote:
> I have done a DOS calculation for diamond surface adsorbed with some 
> elements like Hydrogen and oxygen. From my DOS curves I can't get the 
> information on s and p peaks.
As I understand, you want to obtain the DOS of s or p orbitals of the 
adsorbate, i.e. Hydrogen or Oxygen atom. Those can be seen in PDOS 
(projected density of states) files.

> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From ismotochi at gmail.com  Thu Feb  4 14:21:24 2010
From: ismotochi at gmail.com (isaac motochi)
Date: Thu, 4 Feb 2010 16:21:24 +0300
Subject: [Pw_forum] s and p states
In-Reply-To: <4B6AC69E.4090404@sissa.it>
References: <9d6ea92e1002040447u1fcc58dx403bfda60de1d014@mail.gmail.com>
	<4B6AC69E.4090404@sissa.it>
Message-ID: <9d6ea92e1002040521r7de3df97j6303c9a38b71b4f0@mail.gmail.com>

Hi Ngoc Linh Nguyen

Thanks for your quick response sir. I have done the PDOS too. Please help me
know how to read the Pdos files or incorporate the s and p curves into my
dos curve.

Best regards
Motochi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100204/b156f0b6/attachment.htm 

From wongkc81 at gmail.com  Thu Feb  4 14:22:00 2010
From: wongkc81 at gmail.com (Wong Kelvin)
Date: Thu, 4 Feb 2010 21:22:00 +0800
Subject: [Pw_forum] how to convert to unit of eV/atom in supercell?
Message-ID: <f9a44fd31002040522k48ec6dcbh8a092efcc2c8172a@mail.gmail.com>

On Thu, Feb 4, 2010 at 4:18 PM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>        pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>        pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. Re: Kponts generation from kpoint.x (vtmtrinh at caltech.edu)
>   2. Re: Kponts generation from kpoint.x (Paolo Giannozzi)
>   3. Re: Kponts generation from kpoint.x (Gabriele Sclauzero)
>   4. Re: how to conver to unit of eV/atom in supercell?
>      (Gabriele Sclauzero)
>   5. Re: Kponts generation from kpoint.x (Vo, Trinh (388C))
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 3 Feb 2010 22:49:01 -0800 (PST)
> From: vtmtrinh at caltech.edu
> Subject: Re: [Pw_forum] Kponts generation from kpoint.x
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID:
>        <49417.66.215.89.65.1265266141.squirrel at webmail.caltech.edu>
> Content-Type: text/plain;charset=iso-8859-1
>
> Dear PWSCF Users,
>
> I also checked prevoius discussions in PWSCF forum.  pw.x also takes into
> consideration of the crystal symmetry, while kpoint.x uses lattice
> symmetry.  (My studied system is body-cntered tetragonal cell). It seems
> that I could not use the kpoints list given by kpoint.x.   If I would like
> to obtain a whole list of kpoints (consistent with those generated by
> pw.x), how could I do so?
>
> Thank you,
>
> Trinh
>
> > Dear Pwscf,
> >
> > I run a nscf calculation with k-point grid of 12x12x12 (automatic).  From
> > the output of pw.x, I saw 163 kpoints were generated and computed.  Since
> > I would like to get the whole 3D-band structure, I run kpoint.x to get
> > other kpoints.  A number of kpoints generated by pw.x (for the nscf
> > calcultion) could be found te coincide with those generated by kpoint.x.
> > However, there many kpoints generated by pw.x could not found in the
> > output of kpoint.x.  I am not sure about the reason why there is the
> > difference here: Is it due to reverse symmetry or something else?   I
> > appreciate very much if you could tell me why.
> >
> > Best,
> >
> > Trinh Vo
> >
> > JPL/CalTech
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Thu, 4 Feb 2010 08:48:38 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Kponts generation from kpoint.x
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <680AB988-245A-47ED-8517-BD239D213990 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
>
>
> On Feb 4, 2010, at 7:49 , vtmtrinh at caltech.edu wrote:
>
> > If I would like to obtain a whole list of kpoints (consistent with
> > those
> > generated by pw.x), how could I do so?
>
> what do you mean by "a whole list of k-points"? one that covers the
> entire
> BZ ?  there is an option in kpoints.x . You can also use option "nosym"
> in pw.x.
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Thu, 04 Feb 2010 09:02:45 +0100
> From: Gabriele Sclauzero <sclauzer at sissa.it>
> Subject: Re: [Pw_forum] Kponts generation from kpoint.x
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B6A7F25.4010806 at sissa.it>
> Content-Type: text/plain; charset=us-ascii; format=flowed
>
>
>
> vtmtrinh at caltech.edu wrote:
> > Dear PWSCF Users,
> >
> > I also checked prevoius discussions in PWSCF forum.  pw.x also takes into
> > consideration of the crystal symmetry, while kpoint.x uses lattice
> > symmetry.  (My studied system is body-cntered tetragonal cell). It seems
> > that I could not use the kpoints list given by kpoint.x.   If I would
> like
>
> You got the point!
>
> > to obtain a whole list of kpoints (consistent with those generated by
> > pw.x), how could I do so?
>
> I'm not sure that your request is totally clear to me. If you want the full
> list of
> k-points, without any symmetry reduction, you can use kpoints.x: it has an
> option which
> prints on output the full list, together with an index which tells you if
> there is in the
> list another k-point which is equivalent by symmetry.
> I think you could even generate the mesh "by hand" in crystal coordinates:
> it is a
> regularly spaced grid in a three dimensional cube, possibly shifted from
> the origin.
> Give a look inside PW/kpoint_grid.f90:
>
>   do i=1,nk1
>      do j=1,nk2
>         do k=1,nk3
>            !  this is nothing but consecutive ordering
>            n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1
>            !  xkg are the components of the complete grid in crystal axis
>            xkg(1,n) = DBLE(i-1)/nk1 + DBLE(k1)/2/nk1
>            xkg(2,n) = DBLE(j-1)/nk2 + DBLE(k2)/2/nk2
>            xkg(3,n) = DBLE(k-1)/nk3 + DBLE(k3)/2/nk3
>         end do
>      end do
>   end do
>
> However maybe there is no need to do this if you simply want to run a nscf
> calculation on
> a full 3D grid of k-point; try with
>
> nosym=.TRUE.
> noinv=.TRUE.
>
> It should disable any symmetry reduction in the generation of the k-point
> list (but also
> symmetrization of charge).
>
>
>
> HTH
>
> GS
>
>
>
> >
> > Thank you,
> >
> > Trinh
> >
> >> Dear Pwscf,
> >>
> >> I run a nscf calculation with k-point grid of 12x12x12 (automatic).
>  From
> >> the output of pw.x, I saw 163 kpoints were generated and computed.
>  Since
> >> I would like to get the whole 3D-band structure, I run kpoint.x to get
> >> other kpoints.  A number of kpoints generated by pw.x (for the nscf
> >> calcultion) could be found te coincide with those generated by kpoint.x.
> >> However, there many kpoints generated by pw.x could not found in the
> >> output of kpoint.x.  I am not sure about the reason why there is the
> >> difference here: Is it due to reverse symmetry or something else?   I
> >> appreciate very much if you could tell me why.
> >>
> >> Best,
> >>
> >> Trinh Vo
> >>
> >> JPL/CalTech
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
>
>
> ------------------------------
>
> Message: 4
> Date: Thu, 04 Feb 2010 09:08:41 +0100
> From: Gabriele Sclauzero <sclauzer at sissa.it>
> Subject: Re: [Pw_forum] how to conver to unit of eV/atom in supercell?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B6A8089.9080009 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> Wong Kelvin wrote:
> > Dear all
> >
> > when i calculate a single atomc Cu primitive cell, the energy is ~ -87
>
> What are you trying to compute? An isolated atom or a bulk phase? In any
> case, if you are
> using pseudopotentials the total energy has not any physical meaning by
> itself. What is
> physically relevant are energy differences.
>
> > Ry. How to convert it to the eV/atom which normally is around -3.7 eV?
>
> Where did you get this value of -3.7 and what does it actually refer to? I
> mean, to which
> physical quantity?
>
>
> GS
> > Thanks
> > Wong
> >
> >
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
>
> Dear Gabriele
Thanks for reply!

I am trying to calculate the grain and twin boundary energies in metals. I
partially understand that absolute energy in pseudopotential calculation
does not provide meaningful interpretation.
The reported energies in literature for copper with PP calculations use to
be around -3.7 eV/atom. Is there anything significant abt this figure? and i
do not understand how to get it. simple by diving the total energy
calculated by number of atom in supercell? if it is so, the value (~3.7) is
way too small as compare to the 87 Ry for one copper atom primitive cell.

regards
Kelvin




> ------------------------------
>
> Message: 5
> Date: Thu, 4 Feb 2010 00:11:43 -0800
> From: "Vo, Trinh (388C)" <Trinh.Vo at jpl.nasa.gov>
> Subject: Re: [Pw_forum] Kponts generation from kpoint.x
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <C78FC13F.128B%Trinh.Vo at jpl.nasa.gov<C78FC13F.128B%25Trinh.Vo at jpl.nasa.gov>
> >
> Content-Type: text/plain; charset="us-ascii"
>
> Hi Paol and Gabriele,
>
> Thank you very much for reply.
>
> Yes, I need kpoints for entire BZ.  Yes, I used that option (kpoint.x) to
> print out all kpoints. I then found that a number of kpoints from pw.x did
> not in the list of kpoints generated by kpoint.x, so I was confused.  I
> have
> just made further checks, I saw that they are actually equivalent within a
> reciprocal vector.  Thus it is fine now.  :-).
>
> Thank you
>
>
> On 2/4/10 12:02 AM, "Gabriele Sclauzero" <sclauzer at sissa.it> wrote:
>
> >
> >
> > vtmtrinh at caltech.edu wrote:
> >> Dear PWSCF Users,
> >>
> >> I also checked prevoius discussions in PWSCF forum.  pw.x also takes
> into
> >> consideration of the crystal symmetry, while kpoint.x uses lattice
> >> symmetry.  (My studied system is body-cntered tetragonal cell). It seems
> >> that I could not use the kpoints list given by kpoint.x.   If I would
> like
> >
> > You got the point!
> >
> >> to obtain a whole list of kpoints (consistent with those generated by
> >> pw.x), how could I do so?
> >
> > I'm not sure that your request is totally clear to me. If you want the
> full
> > list of
> > k-points, without any symmetry reduction, you can use kpoints.x: it has
> an
> > option which
> > prints on output the full list, together with an index which tells you if
> > there is in the
> > list another k-point which is equivalent by symmetry.
> > I think you could even generate the mesh "by hand" in crystal
> coordinates: it
> > is a
> > regularly spaced grid in a three dimensional cube, possibly shifted from
> the
> > origin.
> > Give a look inside PW/kpoint_grid.f90:
> >
> >    do i=1,nk1
> >       do j=1,nk2
> >          do k=1,nk3
> >             !  this is nothing but consecutive ordering
> >             n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1
> >             !  xkg are the components of the complete grid in crystal
> axis
> >             xkg(1,n) = DBLE(i-1)/nk1 + DBLE(k1)/2/nk1
> >             xkg(2,n) = DBLE(j-1)/nk2 + DBLE(k2)/2/nk2
> >             xkg(3,n) = DBLE(k-1)/nk3 + DBLE(k3)/2/nk3
> >          end do
> >       end do
> >    end do
> >
> > However maybe there is no need to do this if you simply want to run a
> nscf
> > calculation on
> > a full 3D grid of k-point; try with
> >
> > nosym=.TRUE.
> > noinv=.TRUE.
> >
> > It should disable any symmetry reduction in the generation of the k-point
> list
> > (but also
> > symmetrization of charge).
> >
> >
> >
> > HTH
> >
> > GS
> >
> >
> >
> >>
> >> Thank you,
> >>
> >> Trinh
> >>
> >>> Dear Pwscf,
> >>>
> >>> I run a nscf calculation with k-point grid of 12x12x12 (automatic).
>  From
> >>> the output of pw.x, I saw 163 kpoints were generated and computed.
>  Since
> >>> I would like to get the whole 3D-band structure, I run kpoint.x to get
> >>> other kpoints.  A number of kpoints generated by pw.x (for the nscf
> >>> calcultion) could be found te coincide with those generated by
> kpoint.x.
> >>> However, there many kpoints generated by pw.x could not found in the
> >>> output of kpoint.x.  I am not sure about the reason why there is the
> >>> difference here: Is it due to reverse symmetry or something else?   I
> >>> appreciate very much if you could tell me why.
> >>>
> >>> Best,
> >>>
> >>> Trinh Vo
> >>>
> >>> JPL/CalTech
> >>>
> >>>
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://www.democritos.it/mailman/listinfo/pw_forum
> >>>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 32, Issue 7
> ***************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100204/affaf4bc/attachment-0001.htm 

From nnlinh at sissa.it  Thu Feb  4 14:30:41 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Thu, 04 Feb 2010 14:30:41 +0100
Subject: [Pw_forum] s and p states
In-Reply-To: <9d6ea92e1002040521r7de3df97j6303c9a38b71b4f0@mail.gmail.com>
References: <9d6ea92e1002040447u1fcc58dx403bfda60de1d014@mail.gmail.com>	<4B6AC69E.4090404@sissa.it>
	<9d6ea92e1002040521r7de3df97j6303c9a38b71b4f0@mail.gmail.com>
Message-ID: <4B6ACC01.4080704@sissa.it>

isaac motochi wrote:
> Hi Ngoc Linh Nguyen
>
> Thanks for your quick response sir. I have done the PDOS too. Please 
> help me know how to read the Pdos files or incorporate the s and p 
> curves into my dos curve.
In order to understand distributions of PDOS output files, you should 
read the constructions in:
http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html#id689269

In order to present the curves, you can use gnuplot or any other 
programs read from these output files.

> Best regards
> Motochi
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From sclauzer at sissa.it  Thu Feb  4 14:53:27 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Thu, 04 Feb 2010 14:53:27 +0100
Subject: [Pw_forum] how to convert to unit of eV/atom in supercell?
In-Reply-To: <f9a44fd31002040522k48ec6dcbh8a092efcc2c8172a@mail.gmail.com>
References: <f9a44fd31002040522k48ec6dcbh8a092efcc2c8172a@mail.gmail.com>
Message-ID: <4B6AD157.5050108@sissa.it>

Dear Kelvin,

   please make a serious effort to include in your responses only relevant emails: 
replying to digests is quite not a good idea... I had to scroll hundreds of lines before 
getting to the right point.


>     Message: 4
>     Date: Thu, 04 Feb 2010 09:08:41 +0100
>     From: Gabriele Sclauzero <sclauzer at sissa.it <mailto:sclauzer at sissa.it>>
>     Subject: Re: [Pw_forum] how to conver to unit of eV/atom in supercell?
>     To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
>     Message-ID: <4B6A8089.9080009 at sissa.it
>     <mailto:4B6A8089.9080009 at sissa.it>>
>     Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
> 
> 
>     Wong Kelvin wrote:
>      > Dear all
>      >
>      > when i calculate a single atomc Cu primitive cell, the energy is
>     ~ -87
> 
>     What are you trying to compute? An isolated atom or a bulk phase? In
>     any case, if you are
>     using pseudopotentials the total energy has not any physical meaning
>     by itself. What is
>     physically relevant are energy differences.
> 
>      > Ry. How to convert it to the eV/atom which normally is around
>     -3.7 eV?
> 
>     Where did you get this value of -3.7 and what does it actually refer
>     to? I mean, to which
>     physical quantity?
> 
> 
>     GS
>      > Thanks
>      > Wong
>      >
>      >
>     o ------------------------------------------------ o
>     | Gabriele Sclauzero, PhD Student                  |
>     | c/o:   SISSA & CNR-INFM Democritos,              |
>     |        via Beirut 2-4, 34014 Trieste (Italy)     |
>     | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>              
>               |
>     | phone: +39 040 3787 511                          |
>     | skype: gurlonotturno                             |
>     o ------------------------------------------------ o
> 
> Dear Gabriele
> Thanks for reply!
>  
> I am trying to calculate the grain and twin boundary energies in metals. 

I don't think that any code can give this energies with a single total energy calculation. 
You have first to learn the general methodology to build these quantities.

> I partially understand that absolute energy in pseudopotential 
> calculation does not provide meaningful interpretation. 

If you are dealing with a bulk phase it's not only a matter of pseudopotential, since you 
are considering an infinitely extended solid.
On the other hand, all electron energies of an isolated atom, if studied in a large enough 
supercell, I think they would have a physical meaning.

> The reported energies in literature for copper with PP calculations use 
> to be around -3.7 eV/atom. Is there anything significant abt this 
> figure? and i do not understand how to get it. simple by diving the 
> total energy calculated by number of atom in supercell? if it is so, the 

Although I never did such kind of calculations, I don't believe that it's so simple to get 
that number. You should learn this from some textbook or lecture notes, rather than from 
this forum (which should treat more technical issues). Maybe if you are lucky some user 
with more experience on this will give you advice.


GS

> value (~3.7) is way too small as compare to the 87 Ry for one copper 
> atom primitive cell.
>  
> regards
> Kelvin 
>  

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From ttduyle at gmail.com  Thu Feb  4 15:15:03 2010
From: ttduyle at gmail.com (Duy Le)
Date: Thu, 4 Feb 2010 09:15:03 -0500
Subject: [Pw_forum] how to convert to unit of eV/atom in supercell?
In-Reply-To: <4B6AD157.5050108@sissa.it>
References: <f9a44fd31002040522k48ec6dcbh8a092efcc2c8172a@mail.gmail.com>
	<4B6AD157.5050108@sissa.it>
Message-ID: <8974d3b21002040615o2f585184l1f4f3c8015f70101@mail.gmail.com>

Perhaps Kenvin refers to cohesive energy.

If you know exactly what you want to calculate, you will be able to
calculate.  So please make sure you understand the quantity.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Thu, Feb 4, 2010 at 8:53 AM, Gabriele Sclauzero <sclauzer at sissa.it> wrote:
> Dear Kelvin,
>
> ? please make a serious effort to include in your responses only relevant emails:
> replying to digests is quite not a good idea... I had to scroll hundreds of lines before
> getting to the right point.
>
>
>> ? ? Message: 4
>> ? ? Date: Thu, 04 Feb 2010 09:08:41 +0100
>> ? ? From: Gabriele Sclauzero <sclauzer at sissa.it <mailto:sclauzer at sissa.it>>
>> ? ? Subject: Re: [Pw_forum] how to conver to unit of eV/atom in supercell?
>> ? ? To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
>> ? ? Message-ID: <4B6A8089.9080009 at sissa.it
>> ? ? <mailto:4B6A8089.9080009 at sissa.it>>
>> ? ? Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>>
>>
>>
>> ? ? Wong Kelvin wrote:
>> ? ? ?> Dear all
>> ? ? ?>
>> ? ? ?> when i calculate a single atomc Cu primitive cell, the energy is
>> ? ? ~ -87
>>
>> ? ? What are you trying to compute? An isolated atom or a bulk phase? In
>> ? ? any case, if you are
>> ? ? using pseudopotentials the total energy has not any physical meaning
>> ? ? by itself. What is
>> ? ? physically relevant are energy differences.
>>
>> ? ? ?> Ry. How to convert it to the eV/atom which normally is around
>> ? ? -3.7 eV?
>>
>> ? ? Where did you get this value of -3.7 and what does it actually refer
>> ? ? to? I mean, to which
>> ? ? physical quantity?
>>
>>
>> ? ? GS
>> ? ? ?> Thanks
>> ? ? ?> Wong
>> ? ? ?>
>> ? ? ?>
>> ? ? o ------------------------------------------------ o
>> ? ? | Gabriele Sclauzero, PhD Student ? ? ? ? ? ? ? ? ?|
>> ? ? | c/o: ? SISSA & CNR-INFM Democritos, ? ? ? ? ? ? ?|
>> ? ? | ? ? ? ?via Beirut 2-4, 34014 Trieste (Italy) ? ? |
>> ? ? | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>
>> ? ? ? ? ? ? ? |
>> ? ? | phone: +39 040 3787 511 ? ? ? ? ? ? ? ? ? ? ? ? ?|
>> ? ? | skype: gurlonotturno ? ? ? ? ? ? ? ? ? ? ? ? ? ? |
>> ? ? o ------------------------------------------------ o
>>
>> Dear Gabriele
>> Thanks for reply!
>>
>> I am trying to calculate the grain and twin boundary energies in metals.
>
> I don't think that any code can give this energies with a single total energy calculation.
> You have first to learn the general methodology to build these quantities.
>
>> I partially understand that absolute energy in pseudopotential
>> calculation does not provide meaningful interpretation.
>
> If you are dealing with a bulk phase it's not only a matter of pseudopotential, since you
> are considering an infinitely extended solid.
> On the other hand, all electron energies of an isolated atom, if studied in a large enough
> supercell, I think they would have a physical meaning.
>
>> The reported energies in literature for copper with PP calculations use
>> to be around -3.7 eV/atom. Is there anything significant abt this
>> figure? and i do not understand how to get it. simple by diving the
>> total energy calculated by number of atom in supercell? if it is so, the
>
> Although I never did such kind of calculations, I don't believe that it's so simple to get
> that number. You should learn this from some textbook or lecture notes, rather than from
> this forum (which should treat more technical issues). Maybe if you are lucky some user
> with more experience on this will give you advice.
>
>
> GS
>
>> value (~3.7) is way too small as compare to the 87 Ry for one copper
>> atom primitive cell.
>>
>> regards
>> Kelvin
>>
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student ? ? ? ? ? ? ? ? ?|
> | c/o: ? SISSA & CNR-INFM Democritos, ? ? ? ? ? ? ?|
> | ? ? ? ?via Beirut 2-4, 34014 Trieste (Italy) ? ? |
> | email: sclauzer at sissa.it ? ? ? ? ? ? ? ? ? ? ? ? |
> | phone: +39 040 3787 511 ? ? ? ? ? ? ? ? ? ? ? ? ?|
> | skype: gurlonotturno ? ? ? ? ? ? ? ? ? ? ? ? ? ? |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From ismotochi at gmail.com  Fri Feb  5 07:53:37 2010
From: ismotochi at gmail.com (isaac motochi)
Date: Fri, 5 Feb 2010 06:53:37 +0000
Subject: [Pw_forum] s and p states
In-Reply-To: <4B6ACC01.4080704@sissa.it>
References: <9d6ea92e1002040447u1fcc58dx403bfda60de1d014@mail.gmail.com>
	<4B6AC69E.4090404@sissa.it>
	<9d6ea92e1002040521r7de3df97j6303c9a38b71b4f0@mail.gmail.com>
	<4B6ACC01.4080704@sissa.it>
Message-ID: <9d6ea92e1002042253m1ab521d8h617121427a56e7e@mail.gmail.com>

Hi Ngoc Linh Nguyen

> Thanks sir for the good work. I will work on it and keep you updated
>


> Best regards



> Motochi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100205/6ea79cf1/attachment.htm 

From dimeo at democritos.it  Fri Feb  5 12:33:33 2010
From: dimeo at democritos.it (Riccardo Di Meo)
Date: Fri, 05 Feb 2010 12:33:33 +0100
Subject: [Pw_forum] Inconsistent behaviour of check_stop_init
Message-ID: <4B6C020D.10702@democritos.it>

** I apologize in advance if this mail will been received twice.

Dear all,

while using PWscf I noticed that some of the "<prefix>.EXIT"  files I
issued where ignored.

Investigating the problem, I found out that the issue is the result of
two actions:

a) the routine check_stop_init is not called at the very start of the
main program in pwscf.f90
b) if a "killfile" is found, the routine silently removes it.

This causes the program to have a rather large window, at the start of
the execution, where an"EXIT" command is ignored completely by PWscf,
which although it is a minor problem for normal users (it can still be
puzzling though), it is particularly annoying when the code is to be
inserted in an automated script (e.g. for the execution within a portal).

Here is a list of 2 possible solutions, in the order I think they should
be more preferable

a) exit if an "EXIT" file is found, even at the very start of the
execution. I think this is the expected behaviour and I would strongly
encourage to follow this course of action, if possible.

To implement this solution it is sufficient to exit from the program
after the next CLOSE in check_stop.f90:

          IF ( tex ) THEN
             !
             OPEN( stopunit, FILE = TRIM( exit_file ), STATUS = 'OLD' )
             CLOSE( stopunit, STATUS = 'DELETE' )
             EXIT   !!!!! <---
             !
          END IF


b) remove the file at the _very_ start of the execution, with a message.
Not an expected behavior, in my opinion, since if a file is present in
the dir. it's purpose should still be respected (regardless if it's
there by mistake or not: the program should not discriminate about
that...), and this solution still leaves a window in which PW is not
responsive.

Can be done moving "check_stop_init" the very beginning of the pwscf.f90
main routine (the sooner it gets executed, the better), a similar
measure should be probably taken in each code employing the routine.

I hope this can be of some help, thank you for your attention

Riccardo Di Meo
(SISSA, MS2 project)


From paulatto at sissa.it  Fri Feb  5 12:56:13 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Fri, 05 Feb 2010 12:56:13 +0100
Subject: [Pw_forum] Inconsistent behaviour of check_stop_init
In-Reply-To: <4B6C020D.10702@democritos.it>
References: <4B6C020D.10702@democritos.it>
Message-ID: <op.u7nkrz0ra8x26q@vanoxite.impmc.jussieu.fr>

On Fri, 05 Feb 2010 12:33:33 +0100, Riccardo Di Meo <dimeo at democritos.it>  
wrote:
> it is particularly annoying when the code is to be
> inserted in an automated script (e.g. for the execution within a portal).

Hi Riccardo,
I think your solution (a) is more consistent, however it is not up to me  
to decide. If you are interested, a few months ago, I used the  
long-abandoned-but-still-working posix90 library to implement signal  
handling in a private version of QE. This allowed for a "clean" stop of  
the code (i.e. at the next save point) by simply sending a signal to the  
program; something like pkill -USR1 pw.x or even pressing CTRL-C if  
running interactively.

My primary aim was to avoid the use of max_seconds (which I always forget  
to set properly) configuring instead the queue system to send a SIGTERM a  
few minutes before the time is up. Unluckily signal handling does not go  
along very well with mpi, so I've never committed the changes, but I  
should still have a working copy somewhere, if anybody is interested.

regards


-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From degironc at sissa.it  Fri Feb  5 13:00:44 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Fri, 05 Feb 2010 13:00:44 +0100
Subject: [Pw_forum] Inconsistent behaviour of check_stop_init
In-Reply-To: <op.u7nkrz0ra8x26q@vanoxite.impmc.jussieu.fr>
References: <4B6C020D.10702@democritos.it>
	<op.u7nkrz0ra8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B6C086C.6080706@sissa.it>

Dear Riccardo and Lorenzo,
  I also agree that solution (a) is to be preferred.
  stefano

Lorenzo Paulatto wrote:
> On Fri, 05 Feb 2010 12:33:33 +0100, Riccardo Di Meo <dimeo at democritos.it>  
> wrote:
>   
>> it is particularly annoying when the code is to be
>> inserted in an automated script (e.g. for the execution within a portal).
>>     
>
> Hi Riccardo,
> I think your solution (a) is more consistent, however it is not up to me  
> to decide. If you are interested, a few months ago, I used the  
> long-abandoned-but-still-working posix90 library to implement signal  
> handling in a private version of QE. This allowed for a "clean" stop of  
> the code (i.e. at the next save point) by simply sending a signal to the  
> program; something like pkill -USR1 pw.x or even pressing CTRL-C if  
> running interactively.
>
> My primary aim was to avoid the use of max_seconds (which I always forget  
> to set properly) configuring instead the queue system to send a SIGTERM a  
> few minutes before the time is up. Unluckily signal handling does not go  
> along very well with mpi, so I've never committed the changes, but I  
> should still have a working copy somewhere, if anybody is interested.
>
> regards
>
>
>   


From dimeo at democritos.it  Fri Feb  5 13:21:48 2010
From: dimeo at democritos.it (Riccardo Di Meo)
Date: Fri, 05 Feb 2010 13:21:48 +0100
Subject: [Pw_forum] Inconsistent behaviour of check_stop_init
In-Reply-To: <op.u7nkrz0ra8x26q@vanoxite.impmc.jussieu.fr>
References: <4B6C020D.10702@democritos.it>
	<op.u7nkrz0ra8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B6C0D5C.4070102@democritos.it>

Lorenzo Paulatto wrote:
> On Fri, 05 Feb 2010 12:33:33 +0100, Riccardo Di Meo <dimeo at democritos.it>  
> wrote:
>   
>> it is particularly annoying when the code is to be
>> inserted in an automated script (e.g. for the execution within a portal).
>>     
> Hi Riccardo,
> I think your solution (a) is more consistent, however it is not up to me  
> to decide. If you are interested, a few months ago, I used the  
> long-abandoned-but-still-working posix90 library to implement signal  
> handling in a private version of QE. This allowed for a "clean" stop of  
> the code (i.e. at the next save point) by simply sending a signal to the  
> program; something like pkill -USR1 pw.x or even pressing CTRL-C if  
> running interactively.
>   

Signal trapping would be a really nice addition imo, and I'm wondering 
if there's a "de facto" standard library to make Fortran codes signal 
aware (gfortran implements such feature, but what about other 
compilers?); sadly due to the fact that your patch uses an abandoned 
library, I cannot use it on my project...

> My primary aim was to avoid the use of max_seconds (which I always forget  
> to set properly) configuring instead the queue system to send a SIGTERM a  
> few minutes before the time is up. Unluckily signal handling does not go  
> along very well with mpi, so I've never committed the changes, but I  
>   
> should still have a working copy somewhere, if anybody is interested.
>   

this is a bit strange... I mean: the fact that MPI doesn't appreciate 
signals being thrown at it, is understandable, however I wonder if this 
problem can be worked out... If I'll find the aforementioned signal 
trapping library, I'll maybe give it a look.

As far as I have understood, It would just requires an upgrade of the 
check_stop module.


Cheers,
Riccardo



From giannozz at democritos.it  Fri Feb  5 15:14:57 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 5 Feb 2010 15:14:57 +0100
Subject: [Pw_forum] Inconsistent behaviour of check_stop_init
In-Reply-To: <4B6C020D.10702@democritos.it>
References: <4B6C020D.10702@democritos.it>
Message-ID: <81D2C501-3E6F-4F5E-A5B4-0119487C2FF9@democritos.it>


On Feb 5, 2010, at 12:33 , Riccardo Di Meo wrote:

> a) exit if an "EXIT" file is found, even at the very start of the  
> execution.
> I think this is the expected behaviour and I would strongly  
> encourage to
> follow this course of action, if possible.

not sure which behavior should be expected, but this is a sensible  
solution.
The removal of the EXIT file is hardly needed: the code removes it  
anyway
before stopping, so the likelihood that a leftover EXIT file may  
cause an
unexpected stop is quite small.

About sending signal to the code: good in theory, a portability hell  
in practice.
The EXIT file is not elegant but it always works (sort of)

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From kazempoor at ph.iut.ac.ir  Fri Feb  5 15:19:24 2010
From: kazempoor at ph.iut.ac.ir (kazempoor at ph.iut.ac.ir)
Date: Fri, 5 Feb 2010 17:49:24 +0330 (IRST)
Subject: [Pw_forum] slater transition state
Message-ID: <461468482.17602.1265379564791.JavaMail.root@mta.iut.ac.ir>

Dear all
Can I do slater model calculation to coorect tha gap of some semiconductor in pwscf?I mean can I remove fractional electron from VBM and put in CBM or higher?
thanks a lot

Ali Kazempour
Physics Department, Isfahn University of Technology

From dimeo at democritos.it  Sat Feb  6 17:03:38 2010
From: dimeo at democritos.it (Riccardo Di Meo)
Date: Sat, 06 Feb 2010 17:03:38 +0100
Subject: [Pw_forum] Patch to enable signal trapping in PWscf
Message-ID: <4B6D92DA.5080402@democritos.it>

An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100206/9066cc50/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: check_stop.f90
Type: text/x-fortran
Size: 5180 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100206/9066cc50/attachment-0002.bin 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: customize_signals.c
Type: text/x-csrc
Size: 537 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100206/9066cc50/attachment-0001.c 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: customize_signals.h
Type: text/x-chdr
Size: 168 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100206/9066cc50/attachment-0001.h 
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: make.depend
Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100206/9066cc50/attachment-0002.txt 
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: Makefile
Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100206/9066cc50/attachment-0001.asc 
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: Makefile.pw
Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100206/9066cc50/attachment-0003.txt 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: set_signal.f90
Type: text/x-fortran
Size: 3490 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100206/9066cc50/attachment-0003.bin 

From dimeo at democritos.it  Sat Feb  6 17:52:00 2010
From: dimeo at democritos.it (Riccardo Di Meo)
Date: Sat, 06 Feb 2010 17:52:00 +0100
Subject: [Pw_forum] Excess of "Modules" references in the Makefiles
Message-ID: <4B6D9E30.6080305@democritos.it>

Dear all,

while looking around in the QE directories, I noticed that a *lot* of 
Makefiles link the objects in the Modules directory by pointing at each 
one of them directly, and therefore they require a lot of (probably 
*very* annoying and error-prone) work to be maintained.

Just to give an idea, this is the confirmed list of Makefiles that link 
directly to Modules objects:

upftools/Makefile
GWW/gww/Makefile
pwtools/Makefile
EE/Makefile
atomic/Makefile
VdW/Makefile
D3/Makefile
XSpectra/Makefile
PWCOND/Makefile
PP/Makefile
Gamma/Makefile
GIPAW/Makefile
GWW/head/Makefile
GWW/pw4gww/Makefile
PH/Makefile
PW/Makefile
CPV/Makefile

I would suggest to turn the Modules objects into a static library (as 
for the libpw.a library), and link all applications against it instead: 
this would simplify a lot the maintaining of the software and wouldn't 
require to modify N files every time a module in Modules is changed 
(e.g. renamed) and wouldn't increase the size of the resulting binaries.

The only drawback of this approach (actually not a drawback at all 
imo...) is that all Modules would have to be compiled beforehand, in 
order to compile any executable depending on them, however this would 
simplify *a_lot* the development of QE.

I can personally look into it, if the idea will be considered 
interesting by the developers.

Cheers,
Riccardo



From merlin.meheut at gmail.com  Sat Feb  6 18:22:01 2010
From: merlin.meheut at gmail.com (merlin meheut)
Date: Sat, 6 Feb 2010 18:22:01 +0100
Subject: [Pw_forum] CONSTRAINTS card
Message-ID: <5ddbe97c1002060922o1d1db7c0wd749cdfbdb595612@mail.gmail.com>

Dear PWSCF users,

I am trying the CONSTRAINTS card, and I am not sure that I am understanding
it, because it does not do what I would like: I would like the distance
between an O atom and an H atom not to move more than 0.05 angstrom form its
initial position, during a relaxation. In particular, I am not sure of the
unit of the {constr_tol } variable: is that in ao, a.u., angstrom?

When I am relaxing the structure, the O-H distance changes from 1.001 to 1.6
angstrom, which is obviously not what I thought I asked.

Thank you very much,

Merlin Meheut
LMTG, University Paul Sabatier, Toulouse III


My input file is:

&control
      calculation = 'relax',
    restart_mode = 'from_scratch' ,
           prefix = 'SIDIS',
          disk_io = 'default' ,
   pseudo_dir     = './',
   outdir         = '*/workdir/lmtg_mm/*',
   tprnfor        = .true.,
   tstress        = .true.,
          nstep   =  300,
             dt   =  30,
/&end
&system
   ibrav=0, celldm(1)=9.0,
   nat =33 ,ntyp = 3, ecutwfc =80.0
/&end
&electrons
  electron_maxstep = 30,
         conv_thr = 1.d-7,
      mixing_mode = 'plain',
      startingwfc = 'atomic',
      mixing_beta = 0.5,
/&end
&ions
/&end
&cell
cell_dynamics='damp-w',
wmass=0.01,
press_conv_thr=0.5
/&end
ATOMIC_SPECIES
 Si   27.9769   Si.pbe2
 O    15.9949   O.pbe
 H     1.0079   H.pbe2
ATOMIC_POSITIONS (angstrom)
Si      -0.055773130   0.063041141  -0.019456368
O       -0.928244325   1.220211626   0.742585740
H       -1.918437433   2.227264952  -0.121748599     ----> H atom considered

O        0.837697042   0.834495021  -1.203452886
H        1.419897286   0.214362348  -1.779582316
O       -0.976442964  -1.062017620  -0.815312763
H       -1.443585392  -1.793543819  -0.202321297
O        0.875026714  -0.699563815   1.082530768
H        1.374593316  -0.129758653   1.783289887
O       -2.523030520   2.842152567  -0.649494713
H        1.374593316  -0.129758653   1.783289887
O       -2.523030520   2.842152567  -0.649494713     -----> O atom
considered
H       -2.000610052   2.862502362  -1.508268947
H       -3.359011200   2.320632097  -0.803429871
O        2.374744823  -0.730427393  -2.657582377
H        1.812420975  -1.562743814  -2.724298789
H        3.173301447  -0.956959091  -2.100529884
O       -2.070437190  -2.843623143   0.640995839
H       -1.458242605  -2.949201319   1.425483033
H       -2.082587534  -3.726595208   0.175359266
O        2.029869676   0.759161627   2.917796227
H        1.376285560   1.496846308   3.072591712
H        2.123890300   0.271489220   3.776502975
O       -0.600561577   2.848486026  -2.538060604
H       -0.028982929   2.172971372  -2.080997503
H       -0.483819412   2.639939930  -3.523840473
O        0.401910995  -2.565855954  -2.787840675
H       -0.163488513  -2.095198648  -2.115540255
H        0.335609978  -3.545849462  -2.578258595
O       -0.034585701  -2.892730661   2.496352697
H        0.438090880  -2.165237892   1.997625690
H       -0.094987807  -2.591742169   3.444279646
O       -0.095253507   2.562096056   2.989386942
H       -0.548456386   2.057212509   2.255240882
H       -0.098954519   3.521303327   2.696580855
K_POINTS {automatic}
2 2 2 1 1 1
CELL_PARAMETERS
  1.156195179  -0.063234679  -0.030584446
 -0.111384909   1.702090338   0.009939799
 -0.055084797   0.010055538   1.690706987
CONSTRAINTS
1 0.05
distance   3    10


-
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100206/31ff6ecb/attachment.htm 

From giannozz at democritos.it  Sat Feb  6 21:03:29 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sat, 6 Feb 2010 21:03:29 +0100
Subject: [Pw_forum] Excess of "Modules" references in the Makefiles
In-Reply-To: <4B6D9E30.6080305@democritos.it>
References: <4B6D9E30.6080305@democritos.it>
Message-ID: <BD396D01-6966-4B93-9C24-B1F8CED01C97@democritos.it>


On Feb 6, 2010, at 17:52 , Riccardo

> I would suggest to turn the Modules objects into a static library (as
> for the libpw.a library), and link all applications against it instead

good suggestion, but it was already tried, several years ago, and
at least one compiler didn't like it. It took several attempts before
converging to a satisfactory installation mechanism that was
working on even the most exotic machines.

Maybe it is no longer a problem: a lot of hardware that used to be
important in scientific computing (dec alpha, cray, sgi, hp, ...)
either no longer exists or it has  moved to "standard", so to speak,
hardware and software. So, it is worth to try again, but it has to be
tried for:
- ifort
- pgi
- gfortran
- g95
- xlf (including bluegene machines)
- ftn (cray)
- nec sx* machines
- sun machines
- any more important case I have forgotten.

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From giannozz at democritos.it  Sun Feb  7 11:14:40 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 7 Feb 2010 11:14:40 +0100
Subject: [Pw_forum] CONSTRAINTS card
In-Reply-To: <5ddbe97c1002060922o1d1db7c0wd749cdfbdb595612@mail.gmail.com>
References: <5ddbe97c1002060922o1d1db7c0wd749cdfbdb595612@mail.gmail.com>
Message-ID: <76DC321A-659D-48AA-AEE6-E5B7DEB5CC77@democritos.it>


On Feb 6, 2010, at 18:22 , merlin meheut wrote:

>       calculation = 'relax'

fixed-cell optimization

> &cell
> cell_dynamics='damp-w',
> wmass=0.01,
> press_conv_thr=0.5
> /

this section will be ignored

> CONSTRAINTS
> 1 0.05
> distance   3    10


I am afraid that contraints work only for molecular dynamics
(ion_dynamics='damp' in this case). The documentation is
far from clear on this point

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From dimeo at democritos.it  Sun Feb  7 12:01:18 2010
From: dimeo at democritos.it (Riccardo Di Meo)
Date: Sun, 07 Feb 2010 12:01:18 +0100
Subject: [Pw_forum] Excess of "Modules" references in the Makefiles
In-Reply-To: <BD396D01-6966-4B93-9C24-B1F8CED01C97@democritos.it>
References: <4B6D9E30.6080305@democritos.it>
	<BD396D01-6966-4B93-9C24-B1F8CED01C97@democritos.it>
Message-ID: <4B6E9D7E.6020903@democritos.it>

Paolo Giannozzi wrote:
> On Feb 6, 2010, at 17:52 , Riccardo
>
>   
>> I would suggest to turn the Modules objects into a static library (as
>> for the libpw.a library), and link all applications against it instead
>>     
>
> good suggestion, but it was already tried, several years ago, and
> at least one compiler didn't like it. It took several attempts before
> converging to a satisfactory installation mechanism that was
> working on even the most exotic machines.
>   
Mmmh, I understand why this is a problem, however I thought that this 
approach would have been feasible, since the pw.x compilation seems to 
require it anyway (pw.x gets build from libpw.a), so I don't understand 
why the same mechanism shouldn't apply to Modules objects too.

> Maybe it is no longer a problem: a lot of hardware that used to be
> important in scientific computing (dec alpha, cray, sgi, hp, ...)
> either no longer exists or it has  moved to "standard", so to speak,
> hardware and software. So, it is worth to try again, but it has to be
> tried for:
> - ifort
> - pgi
> - gfortran
> - g95
> - xlf (including bluegene machines)
> - ftn (cray)
> - nec sx* machines
> - sun machines
> - any more important case I have forgotten.
>
> P.
>   

I'd like to contribute on that, however I don't have a way to put my 
hand on at least 1/3 of the architectures/compilers you mentioned (some 
of them in fact I have never heard of: I admit I'm quite impressed :-) ).

As an "academical" discussion, is there a point to provide 
_installation_ support for such a large number of architectures?

Notwithstanding that it _is_ admirable to do so, and that it would ease 
the installation on more exotic (and probably powerful) machines, I 
think that local administrators and users should be able to fix the 
minor incompatibilities themselves (moreover because if a code can't 
link to a static library in a set architecture, the local 
users/administrator probably encountered the issue many times and know 
already how to break the .a file into objects or to change the makefile 
and fix the installation).

As for my personal point of view, I think that a software like QE should 
strive as much as possible to keep source code compatibility (e.g. not 
introduce GCCisms, Ifortism and so on), but leave the 
installation/compilation minor issues to the administrators, on the 
ground that it spares them only some little "nuisances" but is a 
maintenance nightmare for you.... Just my personal opionion anyway.

Cheers (and thanks for the attention)
Riccardo






From marsamos at democritos.it  Sun Feb  7 17:39:32 2010
From: marsamos at democritos.it (marsamos at democritos.it)
Date: Sun, 07 Feb 2010 17:39:32 +0100
Subject: [Pw_forum] Excess of "Modules" references in the Makefiles
In-Reply-To: <4B6E9D7E.6020903@democritos.it>
References: <4B6D9E30.6080305@democritos.it>
	<BD396D01-6966-4B93-9C24-B1F8CED01C97@democritos.it>
	<4B6E9D7E.6020903@democritos.it>
Message-ID: <20100207173932.8bfq7ioa8sks8wk0@mail.democritos.it>

Inter-cross (and excess) dependencies  is one of the problems that we 
should "solve", in some way, for simplifying the maintainance and 
future developments .... suggestions are wellcome as well as "hands".

thank you Riccardo

Layla
   Quoting Riccardo Di Meo <dimeo at democritos.it>:

> Paolo Giannozzi wrote:
>> On Feb 6, 2010, at 17:52 , Riccardo
>>
>>
>>> I would suggest to turn the Modules objects into a static library (as
>>> for the libpw.a library), and link all applications against it instead
>>>
>>
>> good suggestion, but it was already tried, several years ago, and
>> at least one compiler didn't like it. It took several attempts before
>> converging to a satisfactory installation mechanism that was
>> working on even the most exotic machines.
>>
> Mmmh, I understand why this is a problem, however I thought that this
> approach would have been feasible, since the pw.x compilation seems to
> require it anyway (pw.x gets build from libpw.a), so I don't understand
> why the same mechanism shouldn't apply to Modules objects too.
>
>> Maybe it is no longer a problem: a lot of hardware that used to be
>> important in scientific computing (dec alpha, cray, sgi, hp, ...)
>> either no longer exists or it has  moved to "standard", so to speak,
>> hardware and software. So, it is worth to try again, but it has to be
>> tried for:
>> - ifort
>> - pgi
>> - gfortran
>> - g95
>> - xlf (including bluegene machines)
>> - ftn (cray)
>> - nec sx* machines
>> - sun machines
>> - any more important case I have forgotten.
>>
>> P.
>>
>
> I'd like to contribute on that, however I don't have a way to put my
> hand on at least 1/3 of the architectures/compilers you mentioned (some
> of them in fact I have never heard of: I admit I'm quite impressed :-) ).
>
> As an "academical" discussion, is there a point to provide
> _installation_ support for such a large number of architectures?
>
> Notwithstanding that it _is_ admirable to do so, and that it would ease
> the installation on more exotic (and probably powerful) machines, I
> think that local administrators and users should be able to fix the
> minor incompatibilities themselves (moreover because if a code can't
> link to a static library in a set architecture, the local
> users/administrator probably encountered the issue many times and know
> already how to break the .a file into objects or to change the makefile
> and fix the installation).
>
> As for my personal point of view, I think that a software like QE should
> strive as much as possible to keep source code compatibility (e.g. not
> introduce GCCisms, Ifortism and so on), but leave the
> installation/compilation minor issues to the administrators, on the
> ground that it spares them only some little "nuisances" but is a
> maintenance nightmare for you.... Just my personal opionion anyway.
>
> Cheers (and thanks for the attention)
> Riccardo
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Dr. L. Martin-Samos
tel. +39 040 3787 429
CNR-DEMOCRITOS and
International School for Advanced Studies (ISAS-SISSA)
via Beirut 2-4
34151 Trieste Italy

----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.


From rezaebraahimi at yahoo.com  Sun Feb  7 18:02:27 2010
From: rezaebraahimi at yahoo.com (Reza Ebraahimi)
Date: Sun, 7 Feb 2010 09:02:27 -0800 (PST)
Subject: [Pw_forum] LO-TO splitting
Message-ID: <596139.76110.qm@web59410.mail.ac4.yahoo.com>

Hello everyone
i have a question about the LO-TO splitting. Imagine an insulator or semiconducting bulk material that has no degenerate phonon mode at Gamma point (no "E" or "T" species after diagonalizing the Dynamical matrix). Should this bulk exhibit LO-TO splitting? Cause in this case, the # of the optical modes becomes more than 3N-3, right?
Thank You in Advance

R. Ebraahimi
Graduate Student- Tehran University



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100207/ff2c6e9a/attachment.htm 

From degironc at sissa.it  Sun Feb  7 18:23:00 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sun, 07 Feb 2010 18:23:00 +0100
Subject: [Pw_forum] LO-TO splitting
In-Reply-To: <596139.76110.qm@web59410.mail.ac4.yahoo.com>
References: <596139.76110.qm@web59410.mail.ac4.yahoo.com>
Message-ID: <4B6EF6F4.1090402@sissa.it>

LO-TO splitting is a general feature  of polar materials.
It means that the frequency of the (3N-3) optical modes at gamma  
depends  on  the direction you are approaching from.
for any given direction the number of optical modes is always 3N-3 but 
they are in general different in different directions.
In the particular case of elemental semiconductors with cubic symmetry 
the 3 optical modes are split in 2 TO and 1 LO modes whose eigenvalues 
do not depends on the direction BUT their eigenvectors DO depend on the 
direction ...
In general both the eigenvalues and the eigenvectors depend on the direction

stefano

Reza Ebraahimi wrote:
> Hello everyone
> i have a question about the LO-TO splitting. Imagine an insulator or semiconducting bulk material that has no degenerate phonon mode at Gamma point (no "E" or "T" species after diagonalizing the Dynamical matrix). Should this bulk exhibit LO-TO splitting? Cause in this case, the # of the optical modes becomes more than 3N-3, right?
> Thank You in Advance
>
> R. Ebraahimi
> Graduate Student- Tehran University
>
>
>
>       
>   
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From giannozz at democritos.it  Sun Feb  7 22:05:38 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 7 Feb 2010 22:05:38 +0100
Subject: [Pw_forum] slater transition state
In-Reply-To: <461468482.17602.1265379564791.JavaMail.root@mta.iut.ac.ir>
References: <461468482.17602.1265379564791.JavaMail.root@mta.iut.ac.ir>
Message-ID: <84D0D080-2CED-48BB-A427-80A6A3C82A20@democritos.it>


On Feb 5, 2010, at 15:19 , kazempoor at ph.iut.ac.ir wrote:

> can I remove fractional electron from VBM and put in CBM or higher?

not really: all you can do is to remove a fraction of an electron from
the VBM, or to add a fraction of an electron to the CBM

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From paulatto at sissa.it  Mon Feb  8 15:08:41 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Mon, 08 Feb 2010 15:08:41 +0100
Subject: [Pw_forum] Patch to enable signal trapping in PWscf
In-Reply-To: <4B6D92DA.5080402@democritos.it>
References: <4B6D92DA.5080402@democritos.it>
Message-ID: <op.u7tawrica8x26q@vanoxite.impmc.jussieu.fr>

On Sat, 06 Feb 2010 17:03:38 +0100, Riccardo Di Meo <dimeo at democritos.it>  
wrote:
> I understand that this approach (adding a C file into the QE  
> distribution) might be disliked, however I'd like to point out a couple  
> of reasons that might

Dear Riccardo,
there are plenty of .c files in the QE distribution, have a look at  
directory clib/. You could also use the macro F77_FUNC_ for the fortran-c  
interface, as the number of underscores added to function names by fortran  
compilers is compiler-dependent.

cheers

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From dimeo at democritos.it  Mon Feb  8 17:10:04 2010
From: dimeo at democritos.it (Riccardo Di Meo)
Date: Mon, 08 Feb 2010 17:10:04 +0100
Subject: [Pw_forum] Patch to enable signal trapping in PWscf
In-Reply-To: <op.u7tawrica8x26q@vanoxite.impmc.jussieu.fr>
References: <4B6D92DA.5080402@democritos.it>
	<op.u7tawrica8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B70375C.2010705@democritos.it>

Lorenzo Paulatto wrote:
> On Sat, 06 Feb 2010 17:03:38 +0100, Riccardo Di Meo <dimeo at democritos.it>  
> wrote:
>   
>> I understand that this approach (adding a C file into the QE  
>> distribution) might be disliked, however I'd like to point out a couple  
>> of reasons that might
>>     
>
> Dear Riccardo,
> there are plenty of .c files in the QE distribution, have a look at  
> directory clib/. You could also use the macro F77_FUNC_ for the fortran-c  
>   
I didn't notice that, thank you for the information!

> interface, as the number of underscores added to function names by fortran  
> compilers is compiler-dependent.
>   

yes, but this was for the old F77 interfaces I'm not using.

With the "new" Fortran 2003 standard, the compiler itself takes care of 
the name mangling during the linking process, if a proper interface is 
provided.

A big plus of this approach is also that the compiler can do type 
checking, as well that the usual juggling with pointers/values required 
when building and linking C code with F77 is not necessary anymore.

Cheers,
Riccardo

From giannozz at democritos.it  Mon Feb  8 17:27:24 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 8 Feb 2010 17:27:24 +0100
Subject: [Pw_forum] Patch to enable signal trapping in PWscf
In-Reply-To: <4B70375C.2010705@democritos.it>
References: <4B6D92DA.5080402@democritos.it>
	<op.u7tawrica8x26q@vanoxite.impmc.jussieu.fr>
	<4B70375C.2010705@democritos.it>
Message-ID: <2C1D2B27-CA78-40B0-AC7D-A67CD0DA8962@democritos.it>


On Feb 8, 2010, at 17:10 , Riccardo Di Meo wrote:

> With the "new" Fortran 2003 standard, the compiler itself takes  
> care of
> the name mangling during the linking process, if a proper interface is
> provided.

good to know, but I wouldn't be so confident that most compilers out
there enforce the fortran 2003 standard.

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From dimeo at democritos.it  Mon Feb  8 20:27:00 2010
From: dimeo at democritos.it (Riccardo Di Meo)
Date: Mon, 08 Feb 2010 20:27:00 +0100
Subject: [Pw_forum] Patch to enable signal trapping in PWscf
In-Reply-To: <2C1D2B27-CA78-40B0-AC7D-A67CD0DA8962@democritos.it>
References: <4B6D92DA.5080402@democritos.it>	<op.u7tawrica8x26q@vanoxite.impmc.jussieu.fr>	<4B70375C.2010705@democritos.it>
	<2C1D2B27-CA78-40B0-AC7D-A67CD0DA8962@democritos.it>
Message-ID: <4B706584.8070901@democritos.it>

Paolo Giannozzi wrote:
> On Feb 8, 2010, at 17:10 , Riccardo Di Meo wrote:
>
>   
>> With the "new" Fortran 2003 standard, the compiler itself takes  
>> care of
>> the name mangling during the linking process, if a proper interface is
>> provided.
>>     
>
> good to know, but I wouldn't be so confident that most compilers out
> there enforce the fortran 2003 standard.
>
>   
> P.
>   

I can confirm that Gfortran >=4.3, G95, Pgi and Intel (with bugs... but 
is there something ifort does which isn't crawling with them?) support 
the standard, however due to the nature of the patch (which is supposed 
to be an "extra", disabled by default), the ones that are still in the 
'90 shouldn't be a problem (if the option is disabled, the modules 
become pure F90/95 code).

An extra safety measure could be that of wrapping the C module with a 
#ifdef conditional to disable the "effective code", to ensure totalal 
compatibility: sorry, I forgot to do that on the files I have submitted.

Anyway, I guess that new versions of commercial fortran compilers should 
be compatible: if I where a Fortran compiler developer, I think I'd 
welcome the opportunity to implement a new standard as a change from my 
otherwise very boring professional career... :-)

RDM


> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From Priya_Johari at brown.edu  Mon Feb  8 22:00:24 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Mon, 8 Feb 2010 16:00:24 -0500
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu>

Hi,

For some post processing purpose I need to have plave wave coefficents and G+k vectors, which get stored e.g. outdir/*.save/K00001/evc.dat and outdir/*.save/K00001/gkvectors.dat. I got success in getting evc.dat file in ASCII format but could get gkvectors.dat file into ASCII. Can someone help by telling how to get 'gkvectors.dat' file into ASCII format, instead of BINARY?

Thanks in advance.

pj

From maaaxim at yahoo.com  Tue Feb  9 06:34:23 2010
From: maaaxim at yahoo.com (=?utf-8?B?0JzQsNC60YHQuNC8INCY0LLQsNC90L7Qsg==?=)
Date: Mon, 8 Feb 2010 21:34:23 -0800 (PST)
Subject: [Pw_forum] LDA or LSDA?
Message-ID: <718091.93500.qm@web56403.mail.re3.yahoo.com>



Dear all,

I have made
TDOS calculations for rutile-TiO2 with oxygen vacancy in the center of the
supercell with 96 atoms. I have used LSDA+U and LDA+U approaches. Non spin-polarized
calculations showed enlargement of the energy gap with slight shift of defect
level. Spin-polarized calculations didn?t give changes in the value of Eg,
however defect level appreciably went down. Experimental value of the gap is 3
eV, defect level is 2 eV above valence band top.

So, I have
a question: which of these two approaches give me true result?

?

Thanks in
advance,

Maxim


      ________________________________________________________
?? ??? ? Yahoo!? 
????????? ??????????? ? ??????????. Yahoo! ?????! http://ru.mail.yahoo.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100208/a8972790/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tio2.JPG
Type: image/jpeg
Size: 59613 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100208/a8972790/attachment-0001.jpeg 

From science35 at gmail.com  Tue Feb  9 08:33:33 2010
From: science35 at gmail.com (patriot pershing)
Date: Tue, 9 Feb 2010 08:33:33 +0100
Subject: [Pw_forum] about PW calculation of molecules
Message-ID: <9fdec6371002082333y79321153g2068c6b480cdbac0@mail.gmail.com>

dear please
i have using espresso code to calculate the electronic structure and
properties of COHmolecule and to do this work i have choose the free
lattice with alat of 100 au (bohr) and i have positionned the atoms in
the center of lattice and when i have run the pw calculations this
don't work.
in the same topics iw ould ask if it is possible with espresso to
determinate the binding energy between different molecules in ternairy
 molecules (3 atoms per molecule)
best regards

From degironc at sissa.it  Tue Feb  9 08:46:31 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Tue, 09 Feb 2010 08:46:31 +0100
Subject: [Pw_forum] LDA or LSDA?
In-Reply-To: <718091.93500.qm@web56403.mail.re3.yahoo.com>
References: <718091.93500.qm@web56403.mail.re3.yahoo.com>
Message-ID: <4B7112D7.5000709@sissa.it>

dear Maxim Ivanov,

    the LDA+U calculation is an LDSA+U calculation with the added 
constraint of having equal up- and down-spin levels.
  As such, I would say that the LSDA+U, providing additional variational 
freedom, should result in lower energy and be a better approximation to 
the real system. However L(S)DA+U may be tricky and your calculation 
might remain trapped in
local minima more easily than in ordinary LDA calculation. a few checks 
may be useful.
  is the energy of your LSDA+U calc lower than the one of the LDA+U one, 
as it should ?
  are you using the same U parameter in the two cases ? have you tried 
different guesses for the starting occupations.
  on which levels are you applyaing U ? the "defect w U and spin 
polarized" DOS is remarkably similar to the "perfect" case...
  are you sure you are really applying a +U correction in that case ?
  what would be the result of a plain LSDA (no +U) calculation  ? this, 
rather than LDA, should be your reference defective calculation.
 best,
   stefano

?????? ?????? wrote:
> Dear all,
>
> I have made
> TDOS calculations for rutile-TiO2 with oxygen vacancy in the center of the
> supercell with 96 atoms. I have used LSDA+U and LDA+U approaches. Non spin-polarized
> calculations showed enlargement of the energy gap with slight shift of defect
> level. Spin-polarized calculations didn?t give changes in the value of Eg,
> however defect level appreciably went down. Experimental value of the gap is 3
> eV, defect level is 2 eV above valence band top.
>
> So, I have
> a question: which of these two approaches give me true result?
>
>  
>
> Thanks in
> advance,
>
> Maxim
>
>
>       ________________________________________________________
> ?? ??? ? Yahoo!? 
> ????????? ??????????? ? ??????????. Yahoo! ?????! http://ru.mail.yahoo.com
>   
>
> ------------------------------------------------------------------------
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From julen.azpiroz at gmail.com  Tue Feb  9 09:07:33 2010
From: julen.azpiroz at gmail.com (Julen Ibanez Azpiroz)
Date: Tue, 9 Feb 2010 09:07:33 +0100
Subject: [Pw_forum] (no subject)
In-Reply-To: <4B6AA242.1020807@sissa.it>
References: <d6e008d81002040117n78aeb534i3d4f280147ab3d82@mail.gmail.com>
	<4B6AA141.4090004@sissa.it> <4B6AA242.1020807@sissa.it>
Message-ID: <d6e008d81002090007o5750dd93s26b1eadd026f9146@mail.gmail.com>

Hello

Thank you very much Gabriele for the suggestions, I have tried with the
"ion_dynamics='damp'" method, and after some trials finally it seems it is
relaxing (though very very slowly). However, I do not understand why the
"bfgs" method did not work in the relativistic case. Aniway, thank you very
much

Julen
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100209/cc25dca9/attachment.htm 

From paulatto at sissa.it  Tue Feb  9 09:56:23 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Tue, 09 Feb 2010 09:56:23 +0100
Subject: [Pw_forum] about PW calculation of molecules
In-Reply-To: <9fdec6371002082333y79321153g2068c6b480cdbac0@mail.gmail.com>
References: <9fdec6371002082333y79321153g2068c6b480cdbac0@mail.gmail.com>
Message-ID: <op.u7uq3911a8x26q@vanoxite.impmc.jussieu.fr>

On Tue, 09 Feb 2010 08:33:33 +0100, patriot pershing <science35 at gmail.com>  
wrote:
> i have using espresso code to calculate the electronic structure and
> properties of COHmolecule and to do this work i have choose the free
> lattice

Dear patriot,
when you specify ibrav=0 (free axis) you also have to specify the axis...  
which was your choice?

> with alat of 100 au (bohr) and i have positionned the atoms in
> the center of lattice and when i have run the pw calculations this
> don't work.

I would be surprised if it did, it's a good idea to leave some empty space  
between periodic copies of the molecule, but 100 bohr is HUGE, probably  
you've just run out of memory. Anyway, what do you mean be "it does not  
work" precisely? Please remember to always supply as much information as  
possible when asking for help, this way you will get the best help in the  
shortest time.

> in the same topics iw ould ask if it is possible with espresso to
> determinate the binding energy between different molecules in ternairy
>  molecules (3 atoms per molecule)

Yes, you have to compute the energy of each component separately, then  
compare the sum with the energy of the components together.

best regards


-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From ferretti at mit.edu  Tue Feb  9 12:27:33 2010
From: ferretti at mit.edu (Andrea Ferretti)
Date: Tue, 9 Feb 2010 11:27:33 +0000 (GMT)
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu>
Message-ID: <alpine.LNX.2.00.1002091114500.17686@grey.materials.ox.ac.uk>



Hi Priya,

in general you can convert all the .dat files from the $prefix.save
directory (or subdirectories) into xml using the iotk conversion tool
(which is linked in ~espresso/bin )

~espresso/bin/iotk convert  file.dat  file.xml

I think this utility is particularly useful to understand which 
and how are the data stored in the QE save directory.

Then, you can parse the xml file if you like.
My personal suggestion would be to do that only if you need this piece of 
information for a very simple postprocessing code, because parsing xml
from fortran, even if not impossible, is not simple...

Instead, I think the easiest way to go is to use the qexml library
(distributed with QE in ~espresso/PP/qexml.f90) which is exactly meant to 
provide tools to read (and in principles also write) QE datafiles...

The library must be initialized specifying the output directory, prefix, 
and few other informations, and then it directly provides routines to read
all the piece of data you need.
Some examples about how to use it are given in the WanT code
(www.wannier-transport.org); just grep qexml_ in the sources.

hope it helps
Andrea

>
> For some post processing purpose I need to have
> plave wave coefficents and G+k vectors, which get stored e.g. 
> outdir/*.save/K00001/evc.dat and outdir/*.save/K00001/gkvectors.dat. I 
> got success in getting evc.dat file in ASCII format but could get 
> gkvectors.dat file into ASCII. Can someone help by telling how to get 
> 'gkvectors.dat' file into ASCII format, instead of BINARY?
>
> Thanks in advance.
>
> pj
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

-- 
Andrea Ferretti
Oxford University, Department of Materials
Parks Road, Oxford OX1 3PH, UK
Tel: +44 (0)1865 612796;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html

From merlin.meheut at lmtg.obs-mip.fr  Tue Feb  9 15:08:33 2010
From: merlin.meheut at lmtg.obs-mip.fr (Merlin Meheut)
Date: Tue, 09 Feb 2010 15:08:33 +0100
Subject: [Pw_forum] CONSTRAINTS card
In-Reply-To: <76DC321A-659D-48AA-AEE6-E5B7DEB5CC77@democritos.it>
References: <5ddbe97c1002060922o1d1db7c0wd749cdfbdb595612@mail.gmail.com>
	<76DC321A-659D-48AA-AEE6-E5B7DEB5CC77@democritos.it>
Message-ID: <4B716C61.2080904@lmtg.obs-mip.fr>

Paolo Giannozzi a ?crit :
> On Feb 6, 2010, at 18:22 , merlin meheut wrote:
>
>   
>>       calculation = 'relax'
>>     
>
> fixed-cell optimization
>
>   
>> &cell
>> cell_dynamics='damp-w',
>> wmass=0.01,
>> press_conv_thr=0.5
>> /
>>     
>
> this section will be ignored
>
>   
>> CONSTRAINTS
>> 1 0.05
>> distance   3    10
>>     
>
>
> I am afraid that contraints work only for molecular dynamics
> (ion_dynamics='damp' in this case). The documentation is
> far from clear on this point
>
>   
Thanks a lot for this answer, it works quite well indeed. Would it be 
possible to realize a constrained 
variable cell optimization? I have quite an explicit message with " 
calculation = 'vc-relax' ":

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from move_ions : error #         1
     variable cell and constraints not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Is there a way to circumvent this difficulty?

Thanks in advance,

Merlin M?heut
Maitre de conf?rences 
LMTG- Universit? Paul Sabatier Toulouse 3
14 avenue Edouard Belin
31400 Toulouse
tel: (+33)5 61 33 26 21
Fax: (+33) 5 61 33 25 60

> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>   


-- 
Merlin M?heut
Maitre de conf?rences 
LMTG- Universit? Paul Sabatier Toulouse 3
14 avenue Edoaurd Belin
31400 Toulouse
tel: (+33)5 61 33 26 21
Fax: (+33) 5 61 33 25 60
Mobile: (+33) 6 34 67 57 02



From sh.shapt at gmail.com  Tue Feb  9 16:27:51 2010
From: sh.shapt at gmail.com (Shaptrishi Sharma)
Date: Tue, 9 Feb 2010 15:27:51 +0000
Subject: [Pw_forum] Density of states.
Message-ID: <a8a0c4081002090727o155563f4gb420b187400920a0@mail.gmail.com>

Hi QE users,

I would like to ask one very basic question, when we calculate the projected
density of states we get an out put file name as  "pdosout.pdos_tot " ,
inside this file we get two coulomn as dos (E) and pdos (E), will the dos
(E) will be the same as density of states calculated using the
inputDOS.html  as given in the manual? provided my system is same. if this
is so, then we can calculate our density of states from projected density of
states files.

Thanks!

SS

Pune University
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100209/81c06e37/attachment.htm 

From nkxirainbow at gmail.com  Tue Feb  9 16:28:46 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Tue, 9 Feb 2010 23:28:46 +0800
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
In-Reply-To: <alpine.LNX.2.00.1002091114500.17686@grey.materials.ox.ac.uk>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu> 
	<alpine.LNX.2.00.1002091114500.17686@grey.materials.ox.ac.uk>
Message-ID: <21fbc4791002090728v2c4f59f1n53a2614855c69295@mail.gmail.com>

Dear Andrea?
I have grepped qexml_in in WanT sources.
And it is found in "qexml_v3.1.1.f90", "qexml_v3.1.f90" and "qexml.f90"
under "\want-2.1.1\libs"
I also notice that the "qexml.f90" code is written by you.
As I did not use WanT, I do not know how to find examples to use "
~espresso/PP/qexml.f90".
Would you mind giving me more information?

On Tue, Feb 9, 2010 at 7:27 PM, Andrea Ferretti <ferretti at mit.edu> wrote:

> Instead, I think the easiest way to go is to use the qexml library
> (distributed with QE in ~espresso/PP/qexml.f90) which is exactly meant to
> provide tools to read (and in principles also write) QE datafiles...
>
> The library must be initialized specifying the output directory, prefix,
> and few other informations, and then it directly provides routines to read
> all the piece of data you need.
> Some examples about how to use it are given in the WanT code
> (www.wannier-transport.org); just grep qexml_ in the sources.
>
> hope it helps
> Andrea
> --
>

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100209/c64a2535/attachment.htm 

From nkxirainbow at gmail.com  Tue Feb  9 16:35:51 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Tue, 9 Feb 2010 23:35:51 +0800
Subject: [Pw_forum] Density of states.
In-Reply-To: <a8a0c4081002090727o155563f4gb420b187400920a0@mail.gmail.com>
References: <a8a0c4081002090727o155563f4gb420b187400920a0@mail.gmail.com>
Message-ID: <21fbc4791002090735p32615739oac0cd76c2bdcedcb@mail.gmail.com>

Dear Shaptrishi Sharma:
*For occupied states, I think you are right:)
*
On Tue, Feb 9, 2010 at 11:27 PM, Shaptrishi Sharma <sh.shapt at gmail.com>wrote:

> Hi QE users,
>
> I would like to ask one very basic question, when we calculate the
> projected density of states we get an out put file name as
> "pdosout.pdos_tot " , inside this file we get two coulomn as dos (E) and
> pdos (E), will the dos (E) will be the same as density of states calculated
> using the  inputDOS.html  as given in the manual? provided my system is
> same. if this is so, then we can calculate our density of states from
> projected density of states files.
>
>
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100209/e3fdd088/attachment.htm 

From giannozz at democritos.it  Tue Feb  9 18:38:26 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 09 Feb 2010 18:38:26 +0100
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu>
Message-ID: <4B719D92.1040708@democritos.it>

Johari, Priya wrote:

> I need to have plave wave coefficents and G+k vectors

one possibility is to get one of the many postprocessing
codes in PP and modify them to extract what you need. One
that is relatively simple to understand is pw2casino.f90

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at democritos.it  Tue Feb  9 18:41:08 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 09 Feb 2010 18:41:08 +0100
Subject: [Pw_forum] CONSTRAINTS card
In-Reply-To: <4B716C61.2080904@lmtg.obs-mip.fr>
References: <5ddbe97c1002060922o1d1db7c0wd749cdfbdb595612@mail.gmail.com>	<76DC321A-659D-48AA-AEE6-E5B7DEB5CC77@democritos.it>
	<4B716C61.2080904@lmtg.obs-mip.fr>
Message-ID: <4B719E34.1070403@democritos.it>

Merlin Meheut wrote:

> Would it be possible to realize a constrained variable cell optimization?

sure, but it has to be implemented.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From Priya_Johari at brown.edu  Tue Feb  9 18:44:57 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Tue, 9 Feb 2010 12:44:57 -0500
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
References: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu>
	<alpine.LNX.2.00.1002091114500.17686@grey.materials.ox.ac.uk>
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE62A@MAIL3.AD.Brown.Edu>


Thanks Andrea, it indeed proved very helpful for me to know this direct command to convert .dat files to .xml files. 
Previously, I had made BINARY = .FALSE. in ~espresso/PP/qexml.f90 file and thats how I could generate evc.dat, gvectors.dat 
and charge-density.dat files in ASCII format, but don't know why gkvectors was staying in binary format only.

Thanks again.

PJ.

-----Original Message-----
From: pw_forum-bounces at pwscf.org on behalf of Andrea Ferretti
Sent: Tue 2/9/2010 6:27 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] how to print G+k vectors file in ASCII format
 


Hi Priya,

in general you can convert all the .dat files from the $prefix.save
directory (or subdirectories) into xml using the iotk conversion tool
(which is linked in ~espresso/bin )

~espresso/bin/iotk convert  file.dat  file.xml

I think this utility is particularly useful to understand which 
and how are the data stored in the QE save directory.

Then, you can parse the xml file if you like.
My personal suggestion would be to do that only if you need this piece of 
information for a very simple postprocessing code, because parsing xml
from fortran, even if not impossible, is not simple...

Instead, I think the easiest way to go is to use the qexml library
(distributed with QE in ~espresso/PP/qexml.f90) which is exactly meant to 
provide tools to read (and in principles also write) QE datafiles...

The library must be initialized specifying the output directory, prefix, 
and few other informations, and then it directly provides routines to read
all the piece of data you need.
Some examples about how to use it are given in the WanT code
(www.wannier-transport.org); just grep qexml_ in the sources.

hope it helps
Andrea

>
> For some post processing purpose I need to have
> plave wave coefficents and G+k vectors, which get stored e.g. 
> outdir/*.save/K00001/evc.dat and outdir/*.save/K00001/gkvectors.dat. I 
> got success in getting evc.dat file in ASCII format but could get 
> gkvectors.dat file into ASCII. Can someone help by telling how to get 
> 'gkvectors.dat' file into ASCII format, instead of BINARY?
>
> Thanks in advance.
>
> pj
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

-- 
Andrea Ferretti
Oxford University, Department of Materials
Parks Road, Oxford OX1 3PH, UK
Tel: +44 (0)1865 612796;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4209 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100209/a6114d86/attachment.bin 

From siyouber at yahoo.fr  Wed Feb 10 11:38:38 2010
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Wed, 10 Feb 2010 10:38:38 +0000 (GMT)
Subject: [Pw_forum] Fw : ev.x procedures
In-Reply-To: <4B6A0502.1020209@ictp.it>
Message-ID: <521602.33236.qm@web26502.mail.ukl.yahoo.com>


Dear Sandro and all,

I check the ev.f90 file and the way those EOS are written do not make it easy to write the analytic form. Please can somebody help in giving the four EOS use in this file?

Also, the fitting procedure leads to an output ?file containing a fitting pressure. But the problem I have is that there are negative pressures. What is the unit of the fitting pressure in this file? How to convert it in Pa? Is it correct to have negative pressure?

Thanks for your answers

*******************************
Bertrand SITAMTZE YOUMBI
Laboratory of Material Science
University of Yaounde I-Cameroon
*************************************




--- En date de : Jeu 4.2.10, Sandro Scandolo <scandolo at ictp.it> a ?crit :

De: Sandro Scandolo <scandolo at ictp.it>
Objet: Re: [Pw_forum] Fw : ev.x procedures
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Jeudi 4 F?vrier 2010, 0h21

Dear Bernard,

>
> So, if I want to plot the P-V diagram, I can just calculate the 
> pressure for each volume using the EOS,since the fitting parameters 
> are already known. Is it correct?
>

Yes, correct.

>
> Also, when implementing the fitting procedure iteratively with ev.x, 
> on has to choose between the Murnagham, Birch 1 and Birch 2. According 
> to me, there is nothing in the litterature known as Birch 1 and Birch 
> 2. I thing they refer to Second order and Third order Birch-Murnagham 
> EOS. I would like you to clarify it for me.
>

I presume so, but you may wish to check what's inside ev.f90 and let us 
know. :-)

Regards,
Sandro
 


>
>
>
> --- En date de : *Mar 2.2.10, Sandro Scandolo /<scandolo at ictp.it>/* a 
> ?crit :
>
>
>? ???De: Sandro Scandolo <scandolo at ictp.it>
>? ???Objet: Re: [Pw_forum] Fw : ev.x procedures
>? ????: "PWSCF Forum" <pw_forum at pwscf.org>
>? ???Date: Mardi 2 F?vrier 2010, 16h19
>
>? ???Dear Bertrand,
>
>? ???pressure is not an input of your pw calculation. It is an output
>? ???of the
>? ???ev.x calculation.
>
>? ???What ev.x does is to fit the results of your E(V) pw calculations
>? ???to a
>? ???chosen EOS functional form, with a number of parameters. Most
>? ???functional
>? ???forms (e.g. Birch-Murnaghan) include the parameters K and K' (see
>? ???http://en.wikipedia.org/wiki/Birch-Murnaghan_equation_of_state ).
>? ???P(V)
>? ???can then be calculated from the chosen E(V) (and the fitted
>? ???parameters)
>? ???as P(V)=-dE(V)/dV .
>
>? ???Notice that the P(V) calculated form the EOS with the fitted
>? ???parameters
>? ???may be slightly different with respect to the one calculated by
>? ???pw.x at
>? ???the volumes where you did your pw.x calculations. But this is another
>? ???story (related to
>? ???http://www.quantum-espresso.org/wiki/index.php/Methodological_Background#Stress
>
>? ???).
>
>? ???So, coming to your question, K' is not obtained by finite
>? ???differences,
>? ???but rather directly as a result of the E(V) fit.
>
>? ???Sandro
>
>
>? ???Bertrand SITAMTZE wrote:
>? ???>
>? ???>
>? ???> --- En date de : *Mar 2.2.10, Bertrand SITAMTZE
>? ???/<siyouber at yahoo.fr </mc/compose?to=siyouber at yahoo.fr>>/*
>? ???> a ?crit :
>? ???>
>? ???>
>? ???>? ???De: Bertrand SITAMTZE <siyouber at yahoo.fr
>? ???</mc/compose?to=siyouber at yahoo.fr>>
>? ???>? ???Objet: ev.x procedures
>? ???>? ????: "pw code" <pw_forum at pwscf.org
>? ???</mc/compose?to=pw_forum at pwscf.org>>
>? ???>? ???Date: Mardi 2 F?vrier 2010, 11h04
>? ???>
>? ???>? ???(SORRY, THERE WAS A SMALL MISTAKE IN MY PREVIOUS MESSAGE)
>? ???>
>? ???>
>? ???>? ???Dear all,
>? ???>
>? ???>? ???As I know, scf and nscf in pw.x are with zero pressure (please
>? ???>? ???correct me if I am wrong). Thus, when evaluating the EOS
>? ???>? ???parameters with ev.x, the code uses the E vs VOLUME data to
>? ???>? ???evaluate the bulk modulus throught the second derivative.
>? ???But, how
>? ???>? ???does the code proceed in order to evaluate the pressure
>? ???derivative
>? ???>? ???of the bulk modulus K', without varing the pressure? If
>? ???otherwise,
>? ???>? ???can somebody tell me the range of pressure used to evaluate K'?
>? ???>
>? ???>? ???Please, note that K' is defined as K'=(dK/dP) at P=0.
>? ???>
>? ???>
>? ???>? ???Thanks very much for your answers.
>? ???>
>? ???>
>? ???>
>? ???>? ???***************************************
>? ???>? ???Bertrand SITAMTZE YOUMBI
>? ???>? ???Laboratory of Material Sciences
>? ???>? ???University of Yaounde I-Cameroon
>? ???>? ???*************************************
>? ???>
>? ???>
>? ???>
>? ???>
>? ???------------------------------------------------------------------------
>? ???>
>? ???> _______________________________________________
>? ???> Pw_forum mailing list
>? ???> Pw_forum at pwscf.org </mc/compose?to=Pw_forum at pwscf.org>
>? ???> http://www.democritos.it/mailman/listinfo/pw_forum
>? ???>???
>
>? ???-- 
>? ???Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo
>? ???<http://www.ictp.it/%7Escandolo>
>
>? ???_______________________________________________
>? ???Pw_forum mailing list
>? ???Pw_forum at pwscf.org </mc/compose?to=Pw_forum at pwscf.org>
>? ???http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>???

-- 
Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100210/45f665c9/attachment.htm 

From dimpy.sharma at tyndall.ie  Wed Feb 10 12:14:09 2010
From: dimpy.sharma at tyndall.ie (Dimpy Sharma)
Date: Wed, 10 Feb 2010 11:14:09 -0000
Subject: [Pw_forum] Cholesky decompsition in nscf calculation
Message-ID: <D4A761F73683694BBD69D634FF298015533CC3@MAIL.tyndall.ie>


Hi there,
My scf calculation runs sucessfully hwoever the calculation is crashing if I perform the nscf calculation.Only changes I have made is I have taken 15 k points in my nscf calculation.The error message shows as follows :

task #        15
     from  pzpotrf  : error #        30
      problems computing cholesky decomposition

Suggestions welcome!
Dimpy

UCC
Ireland
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100210/ad9a6c65/attachment-0001.htm 

From lshulenburger at ciw.edu  Wed Feb 10 12:27:08 2010
From: lshulenburger at ciw.edu (Luke Shulenburger)
Date: Wed, 10 Feb 2010 04:27:08 -0700
Subject: [Pw_forum] Cholesky decompsition in nscf calculation
In-Reply-To: <D4A761F73683694BBD69D634FF298015533CC3@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533CC3@MAIL.tyndall.ie>
Message-ID: <b74576e71002100327u14136817p9b418fc5ab632127@mail.gmail.com>

Hi Dimpy,

This sounds like an error message that I have gotten when I switched the
number of processors between the scf and nscf calculations without setting
wfcollect=.true. in the scf calculation's input file.

Luke Shulenburger
Geophysical Laboratory
Carnegie Institution of Washington

On Wed, Feb 10, 2010 at 4:14 AM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote:

>
> Hi there,
> My scf calculation runs sucessfully hwoever the calculation is crashing if
> I perform the nscf calculation.Only changes I have made is I have taken 15 k
> points in my nscf calculation.The error message shows as follows :
>
> task #        15
>      from  pzpotrf  : error #        30
>       problems computing cholesky decomposition
>
> Suggestions welcome!
> Dimpy
>
> UCC
> Ireland
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100210/63e5547e/attachment.htm 

From giuseppe.mattioli at mlib.ism.cnr.it  Wed Feb 10 12:33:58 2010
From: giuseppe.mattioli at mlib.ism.cnr.it (giuseppe.mattioli at mlib.ism.cnr.it)
Date: Wed, 10 Feb 2010 12:33:58 +0100
Subject: [Pw_forum] submit deisa project
Message-ID: <20100210123358.dduhypsww0sgo8c8@webmail.sic.rm.cnr.it>

Dear users and developers
I'm trying to have some cpu by submitting a deisa project. They  
require some (annoying) informations on code performance. I have  
flicked through the QE site(s) and found nothing of the kind. Could  
anybody help me to collect any of the following informations?

3. current profile and performance of code(s), including scalability,  
requirements on interconnect, I/O, architecture, clarification of how  
requested core-hours was calculated, are jobs independent, chained  
and/or workflows, etc.

Thanks in advance

Giuseppe Mattioli
ISM-CNR
Italy




From nnlinh at sissa.it  Wed Feb 10 12:36:40 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Wed, 10 Feb 2010 12:36:40 +0100
Subject: [Pw_forum] Cholesky decompsition in nscf calculation
In-Reply-To: <D4A761F73683694BBD69D634FF298015533CC3@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533CC3@MAIL.tyndall.ie>
Message-ID: <4B729A48.2060806@sissa.it>


> My scf calculation runs sucessfully hwoever the calculation is 
> crashing if I perform the nscf calculation.Only changes I have made is 
> I have taken 15 k points in my nscf calculation.The error message 
> shows as follows :
>
> task #        15
>      from  pzpotrf  : error #        30
>       problems computing cholesky decomposition
>
That question is very common in PW_forum.
The error maybe relate to a numerical problem, or a problem with 
mathematical libraries/, or some other weirdness. /
Let run with the new version >= 4.0.1.

Linh

> Suggestions welcome!
> Dimpy
>
> UCC
> Ireland
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From degironc at sissa.it  Wed Feb 10 12:44:32 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 10 Feb 2010 12:44:32 +0100
Subject: [Pw_forum] submit deisa project
In-Reply-To: <20100210123358.dduhypsww0sgo8c8@webmail.sic.rm.cnr.it>
References: <20100210123358.dduhypsww0sgo8c8@webmail.sic.rm.cnr.it>
Message-ID: <4B729C20.7060602@sissa.it>

there is some info about scalability etc  in  "P. Giannozzi et al., J. 
Phys.:Condens. Matter 21 395502 (2009);
 
stefano


giuseppe.mattioli at mlib.ism.cnr.it wrote:
> Dear users and developers
> I'm trying to have some cpu by submitting a deisa project. They  
> require some (annoying) informations on code performance. I have  
> flicked through the QE site(s) and found nothing of the kind. Could  
> anybody help me to collect any of the following informations?
>
> 3. current profile and performance of code(s), including scalability,  
> requirements on interconnect, I/O, architecture, clarification of how  
> requested core-hours was calculated, are jobs independent, chained  
> and/or workflows, etc.
>
> Thanks in advance
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From ferretti at mit.edu  Wed Feb 10 14:55:25 2010
From: ferretti at mit.edu (Andrea Ferretti)
Date: Wed, 10 Feb 2010 13:55:25 +0000 (GMT)
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
In-Reply-To: <21fbc4791002090728v2c4f59f1n53a2614855c69295@mail.gmail.com>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu>
	<alpine.LNX.2.00.1002091114500.17686@grey.materials.ox.ac.uk>
	<21fbc4791002090728v2c4f59f1n53a2614855c69295@mail.gmail.com>
Message-ID: <alpine.LNX.2.00.1002091540260.28425@grey.materials.ox.ac.uk>



Hi Xirainbow,

"qexml_v3.1.1.f90", "qexml_v3.1.f90" are old versions of the 
library kept there for consistencies with previous versions of QE.
Please refer to "~espresso/PP/qexml.f90", which must be the most 
up-to-date version of it. Note that back-compatibility with
older versions of QE is supported.

In terms of the usage of the library, you can have a look at a simple 
example at

http://web.mit.edu/~ferretti/www/Test_QEXML.tgz

instructions to compile, run and check the test are given inside the 
tarball.

Developers: if you think that such an example can be useful to be 
discributed with the library, feel free to use it and include it.

Andrea


> Dear?Andrea?I have grepped qexml_in in WanT sources.
> And it is found in "qexml_v3.1.1.f90", "qexml_v3.1.f90" and "qexml.f90" under "\want-2.1.1\libs"
> I also notice that the "qexml.f90" code is written by you.
> As I did not use WanT, I do not know how to find examples to use "~espresso/PP/qexml.f90".
> Would you mind giving me more information?
> 
> On Tue, Feb 9, 2010 at 7:27 PM, Andrea Ferretti <ferretti at mit.edu> wrote:
>       Instead, I think the easiest way to go is to use the qexml library
>       (distributed with QE in ~espresso/PP/qexml.f90) which is exactly meant to
>       provide tools to read (and in principles also write) QE datafiles...
>
>       The library must be initialized specifying the output directory, prefix,
>       and few other informations, and then it directly provides routines to read
>       all the piece of data you need.
>       Some examples about how to use it are given in the WanT code
>       (www.wannier-transport.org); just grep qexml_ in the sources.
>
>       hope it helps
>       Andrea
> --?
> 
> ?
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> 
>

-- 
Andrea Ferretti
Oxford University, Department of Materials
Parks Road, Oxford OX1 3PH, UK
Tel: +44 (0)1865 612796;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html

From nkxirainbow at gmail.com  Wed Feb 10 15:58:57 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Wed, 10 Feb 2010 22:58:57 +0800
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
In-Reply-To: <alpine.LNX.2.00.1002091540260.28425@grey.materials.ox.ac.uk>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu> 
	<alpine.LNX.2.00.1002091114500.17686@grey.materials.ox.ac.uk> 
	<21fbc4791002090728v2c4f59f1n53a2614855c69295@mail.gmail.com> 
	<alpine.LNX.2.00.1002091540260.28425@grey.materials.ox.ac.uk>
Message-ID: <21fbc4791002100658w715b12det195c8dc3869c6c68@mail.gmail.com>

Dear Andrea:
Thanks a lot ??

On Wed, Feb 10, 2010 at 9:55 PM, Andrea Ferretti <ferretti at mit.edu> wrote:

>
>
> Hi Xirainbow,
>
> "qexml_v3.1.1.f90", "qexml_v3.1.f90" are old versions of the library kept
> there for consistencies with previous versions of QE.
> Please refer to "~espresso/PP/qexml.f90", which must be the most up-to-date
> version of it. Note that back-compatibility with
> older versions of QE is supported.
>
> In terms of the usage of the library, you can have a look at a simple
> example at
>
> http://web.mit.edu/~ferretti/www/Test_QEXML.tgz
>
> instructions to compile, run and check the test are given inside the
> tarball.
>
> Developers: if you think that such an example can be useful to be
> discributed with the library, feel free to use it and include it.
>
> Andrea
> --
>

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100210/1e6fba30/attachment.htm 

From stewart at cnf.cornell.edu  Wed Feb 10 16:49:04 2010
From: stewart at cnf.cornell.edu (Derek Stewart)
Date: Wed, 10 Feb 2010 10:49:04 -0500
Subject: [Pw_forum] Development of a Pseudopotential Database and a
 community call for pseudopotentials
Message-ID: <4B72D570.8060003@cnf.cornell.edu>

Hi everyone,

I am happy to announce that the National Nanotechnology Infrastructure 
Network (NNIN) is currently developing a Virtual Vault for 
Pseudopotentials.  This will provide a centralized searchable database 
of pseudopotentials from a wide range of codes, links to tools to 
convert between formats, and also references to publications where those 
potentials were used.  I am also working on developing scripts that will 
also provide automatic metrics for pseudopotentials (i.e. predicted 
lattice constants, bulk modulus, energy cut-off, etc).  

I have participated in the Quantum Espresso mailing list for a long time 
and I have always been impressed by the strong sense of community and 
the support provided to new and experienced users.  One thing I know we 
have all encountered is the need to track down or generate a new 
pseudopotential when we move to a new material.  After finding one, a 
great deal of time can also be spent on determining whether we can 
actually trust the pseudopotential.  Pseudopotential requests come up 
quite often on the QE mailing list.  I am hopeful that the Virtual Vault 
will provide a resource that can help address this need in the 
community, direct new users to previous research, and help accelerate 
our research.

However, in order to make this effort a success, it is essential to have 
a comprehensive database of pseudopotentials.  For this, I am asking for 
your help and contributions. 

If you have developed a pseudopotential for Quantum Espresso that is not 
currently listed in QE periodic table (http://www.pwscf.org/pseudo.php), 
please send it to me along with any details you have on it.  Also, 
please let me know if you have used it in a publication.

In addition, if anyone is interested in taking an active part in this 
effort (I know there are several pseudopotential experts in the QE 
community), please let me know.

To learn more about the project, please see:
http://www.nnin.org/nnin_comp_psp_vault.html
 
I will also let everyone know when the pseudopotential database is online.

Thanks and I look forward to hearing from you!

Derek Stewart
   

-- 
################################
Derek Stewart, Ph. D.
Senior Research Associate
NNIN Computation Liaison 
** New Webpage **
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856





From giuseppe.mattioli at mlib.ism.cnr.it  Wed Feb 10 18:35:40 2010
From: giuseppe.mattioli at mlib.ism.cnr.it (Giuseppe Mattioli)
Date: Wed, 10 Feb 2010 18:35:40 +0100
Subject: [Pw_forum] submit deisa project
In-Reply-To: <4B729C20.7060602@sissa.it>
References: <20100210123358.dduhypsww0sgo8c8@webmail.sic.rm.cnr.it>
	<4B729C20.7060602@sissa.it>
Message-ID: <201002101835.41086.giuseppe.mattioli@mlib.ism.cnr.it>

Thank you Stefano
Giuseppe

On Wednesday 10 February 2010 12:44:32 Stefano de Gironcoli wrote:
> there is some info about scalability etc  in  "P. Giannozzi et al., J.
> Phys.:Condens. Matter 21 395502 (2009);
>
> stefano
>
> giuseppe.mattioli at mlib.ism.cnr.it wrote:
> > Dear users and developers
> > I'm trying to have some cpu by submitting a deisa project. They
> > require some (annoying) informations on code performance. I have
> > flicked through the QE site(s) and found nothing of the kind. Could
> > anybody help me to collect any of the following informations?
> >
> > 3. current profile and performance of code(s), including scalability,
> > requirements on interconnect, I/O, architecture, clarification of how
> > requested core-hours was calculated, are jobs independent, chained
> > and/or workflows, etc.
> >
> > Thanks in advance
> >
> > Giuseppe Mattioli
> > ISM-CNR
> > Italy
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100210/8903f2e1/attachment.htm 

From dimpy.sharma at tyndall.ie  Wed Feb 10 18:48:13 2010
From: dimpy.sharma at tyndall.ie (Dimpy Sharma)
Date: Wed, 10 Feb 2010 17:48:13 -0000
Subject: [Pw_forum] davico error in calculating projected density of states.
Message-ID: <D4A761F73683694BBD69D634FF298015533CCE@MAIL.tyndall.ie>


Hi there,

I wanted to calculate the projected density of states and thats why I performed scf, then nscf calculation which run successfully, however while calculating the Projectede density of states I found the following error 
davico error #10

from the previous discussion on this error, what I understood is sometimes that some wavefunction files are being corrupted. Thus I just kept one file filename.save and tried to rerun the calculation, this time it is showing me error in the file.
shall I start my calculation from the beginning? I mean from scf?

Kindly help!

Dimpy
UCC
Ireland
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100210/71afdb05/attachment.htm 

From nnlinh at sissa.it  Wed Feb 10 19:16:59 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Wed, 10 Feb 2010 19:16:59 +0100
Subject: [Pw_forum] davico error in calculating projected density of
	states.
In-Reply-To: <D4A761F73683694BBD69D634FF298015533CCE@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533CCE@MAIL.tyndall.ie>
Message-ID: <4B72F81B.7090909@sissa.it>

Dimpy Sharma wrote:
>
>  
> from the previous discussion on this error, what I understood is 
> sometimes that some wavefunction files are being corrupted.
>
The problem is induced by corruption of wavefunction files probably.
>
> Thus I just kept one file filename.save and tried to rerun the 
> calculation, this time it is showing me error in the file.
>
That's happened  because you don't have the wavefunction files 
(outdir/prefix.wfc*)
>
> shall I start my calculation from the beginning? I mean from scf?
>
Please give more details of the input files of scf and nscf calculations.

> Linh
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From sh.shapt at gmail.com  Wed Feb 10 19:22:08 2010
From: sh.shapt at gmail.com (Shaptrishi Sharma)
Date: Wed, 10 Feb 2010 18:22:08 +0000
Subject: [Pw_forum] use of pseudopotentials
Message-ID: <a8a0c4081002101022s5c540f94xd03b0764728efd3e@mail.gmail.com>

Hi there,

I would like to know will quantum espresso calculate the projected density
of states for all electrons when pseudopotential is not given in the input
file?

Thanks

SS
Pune
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100210/ff5396ec/attachment-0001.htm 

From miguel.martinez at ehu.es  Wed Feb 10 19:45:06 2010
From: miguel.martinez at ehu.es (Miguel =?UTF-8?B?TWFydMOtbmV6?=)
Date: Wed, 10 Feb 2010 18:45:06 +0000
Subject: [Pw_forum] use of pseudopotentials
In-Reply-To: <a8a0c4081002101022s5c540f94xd03b0764728efd3e@mail.gmail.com>
References: <a8a0c4081002101022s5c540f94xd03b0764728efd3e@mail.gmail.com>
Message-ID: <20100210184506.5a50dc97@mark>

If you don't specify the pseudopotential in the input file, I doubt you
will get many useful numbers out of quantum espresso.

On Wed, 10 Feb 2010 18:22:08 +0000 Shaptrishi Sharma
<sh.shapt at gmail.com> wrote:
> Hi there,
> 
> I would like to know will quantum espresso calculate the projected
> density of states for all electrons when pseudopotential is not given
> in the input file?
> 
> Thanks
> 
> SS
> Pune
> India


-- 
----------------------------------------
Dr. Miguel Martinez Canales
   Department of Physics & Astronomy
   University College London
   Gower Street, London, WC1E 6BT (UK)
Fax:  +44 207 679 0595
Tlf:  +44 207 678 3476
----------------------------------------

 "If you have an apple and I have an apple and
 we exchange these apples then you and I will
 still each have one apple. But if you have an
 idea and I have an idea and we exchange these
 ideas, then each of us will have two ideas."

 George Bernard Shaw 


From nnlinh at sissa.it  Wed Feb 10 21:37:56 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Wed, 10 Feb 2010 21:37:56 +0100 (CET)
Subject: [Pw_forum] use of pseudopotentials
In-Reply-To: <a8a0c4081002101022s5c540f94xd03b0764728efd3e@mail.gmail.com>
References: <a8a0c4081002101022s5c540f94xd03b0764728efd3e@mail.gmail.com>
Message-ID: <57858.93.149.238.209.1265834276.squirrel@webmail.sissa.it>


> I would like to know will quantum espresso calculate the projected density
> of states for all electrons when pseudopotential is not given in the input
> file?

As I understand, you want to know if the input file in projected density
of states calculations (by projwfc.x) does not specify the
pseudopotential, the projwfc.x is able to calculate or not ?

The Projected Density of State calculation is calculated by projwfc.x 
after you calculate pw.x for scf and nscf.
   The input file of projwcf.x does not involve the pseudopotential, see in:
       http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html
   But the pseudopotential file have to be specified in pw.x calculations
already.

Linh

> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------



----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/


From nkxirainbow at gmail.com  Thu Feb 11 15:23:51 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Thu, 11 Feb 2010 22:23:51 +0800
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
In-Reply-To: <alpine.LNX.2.00.1002091540260.28425@grey.materials.ox.ac.uk>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE627@MAIL3.AD.Brown.Edu> 
	<alpine.LNX.2.00.1002091114500.17686@grey.materials.ox.ac.uk> 
	<21fbc4791002090728v2c4f59f1n53a2614855c69295@mail.gmail.com> 
	<alpine.LNX.2.00.1002091540260.28425@grey.materials.ox.ac.uk>
Message-ID: <21fbc4791002110623g7c0a198esabc5a2898abef48@mail.gmail.com>

Dear Andrea:
I follow your first suggestion and try "~espresso/bin/iotk convert  file.dat
 file.xml".
This method works smoothly.
And when I use "gedit" to open file.xml, I get data which are arranged in
columns and rows orderly.

However, when I tried to compile Test_QEXML, I failed.
1: I install QE-4.1.2 successfully.
2: I follow the README to change the QE directory in
makefile.(espresso_home=/home/raman/espresso-4.1.2)
3: I type "make all" in directory Test_QEXML. But  I got the following error
message:
@~/PWscf-accessory/Test_QEXML>make all
cd /home/raman/espresso-4.1.2/PP
make qexml.o
make[1]: Entering directory `/home/raman/PWscf-accessory/Test_QEXML'
make[1]: *** No rule to make target `qexml.o'.  Stop.
make[1]: Leaving directory `/home/raman/PWscf-accessory/Test_QEXML'
make: *** [/home/raman/espresso-4.1.2/PP/qexml.o] Error 2

I am not familiar with fortran. I use Fedora10.
Can you tell me how to deal with it?

Thanks in advance ??

On Wed, Feb 10, 2010 at 9:55 PM, Andrea Ferretti <ferretti at mit.edu> wrote:

>
>
> Hi Xirainbow,
>
> "qexml_v3.1.1.f90", "qexml_v3.1.f90" are old versions of the library kept
> there for consistencies with previous versions of QE.
> Please refer to "~espresso/PP/qexml.f90", which must be the most up-to-date
> version of it. Note that back-compatibility with
> older versions of QE is supported.
>
> In terms of the usage of the library, you can have a look at a simple
> example at
>
> http://web.mit.edu/~ferretti/www/Test_QEXML.tgz
>
> instructions to compile, run and check the test are given inside the
> tarball.
>
> Developers: if you think that such an example can be useful to be
> discributed with the library, feel free to use it and include it.
>
> Andrea
>
>
-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100211/504de06a/attachment.htm 

From ferretti at mit.edu  Thu Feb 11 15:49:47 2010
From: ferretti at mit.edu (Andrea Ferretti)
Date: Thu, 11 Feb 2010 14:49:47 +0000 (GMT)
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
Message-ID: <alpine.LNX.2.00.1002111448470.4085@grey.materials.ox.ac.uk>




ops, it is a problem of the Makefile,

change the lines

$(espresso_home)/PP/qexml.o:
         cd $(espresso_home)/PP
         make qexml.o

into

$(espresso_home)/PP/qexml.o:
         cd $(espresso_home)/PP; make qexml.o

sorry for that,
Andrea

> Dear?Andrea: I follow your first suggestion and try "~espresso/bin/iotk 
> convert ?file.dat ?file.xml".
> This method works smoothly.?
> And when I use "gedit" to open file.xml, I get data which are arranged in 
> columns and rows orderly.
> 
> However, when I tried to compile Test_QEXML, I failed.
> 1: I install QE-4.1.2 successfully.
> 2: I follow the README to change the QE directory in 
> makefile.(espresso_home=/home/raman/espresso-4.1.2)
> 3: I type "make all" in directory?Test_QEXML. But??I got the following error 
> message:
> @~/PWscf-accessory/Test_QEXML>make all
> cd /home/raman/espresso-4.1.2/PP
> make qexml.o
> make[1]: Entering directory `/home/raman/PWscf-accessory/Test_QEXML'
> make[1]: *** No rule to make target `qexml.o'. ?Stop.
> make[1]: Leaving directory `/home/raman/PWscf-accessory/Test_QEXML'
> make: *** [/home/raman/espresso-4.1.2/PP/qexml.o] Error 2
> 
> I am not familiar with fortran. I use Fedora10.
> Can you tell me how to deal with it?
> 
> Thanks in advance ??
> 
> On Wed, Feb 10, 2010 at 9:55 PM, Andrea Ferretti <ferretti at mit.edu> wrote:
> 
>
>       Hi Xirainbow,
>
>       "qexml_v3.1.1.f90", "qexml_v3.1.f90" are old versions of the library 
> kept there for consistencies with
>       previous versions of QE.
>       Please refer to "~espresso/PP/qexml.f90", which must be the most 
> up-to-date version of it. Note that
>       back-compatibility with
>       older versions of QE is supported.
>
>       In terms of the usage of the library, you can have a look at a simple 
> example at
>
>       http://web.mit.edu/~ferretti/www/Test_QEXML.tgz
>
>       instructions to compile, run and check the test are given inside the 
> tarball.
>
>       Developers: if you think that such an example can be useful to be 
> discributed with the library, feel free to
>       use it and include it.
>
>       Andrea
> 
> ?
> --
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> 
>

-- 
Andrea Ferretti
Oxford University, Department of Materials
Parks Road, Oxford OX1 3PH, UK
Tel: +44 (0)1865 612796;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html

From dimpy.sharma at tyndall.ie  Thu Feb 11 16:02:15 2010
From: dimpy.sharma at tyndall.ie (Dimpy Sharma)
Date: Thu, 11 Feb 2010 15:02:15 -0000
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
Message-ID: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>

Hi there,
I tried to calculate the ground state energy for isolated hydrogen atom with the following input,however I got the fermi energy level at -3.5661eV, while it should be -13.6eV.

&CONTROL.
     calculation ='scf' 
    restart_mode = 'from_scratch' 
          outdir = '/sfiwork/dsharma/eigenvaluesSi/wf_H/'
      pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
          prefix = 'H'
         tstress = .true.
         tprnfor = .true.
        wf_collect =.true.
 /
 &SYSTEM
        ibrav = 1
    celldm(1) = 15
          nat = 1
         ntyp = 1
      ecutwfc = 40
      ecutrho = 160.0
         nbnd = 2,
         nspin=2,
       starting_magnetization(1)=0.5
    nosym=.true.,
    occupations='smearing',
    smearing='mp',
    degauss=0.01,

 /
 &ELECTRONS
    diagonalization ='cg'
        mixing_mode = 'local-TF'
           conv_thr = 1.0d-6
        mixing_beta = 0.7
/
ATOMIC_SPECIES
   H   1.00794  H.pz-vbc.UPF
  ATOMIC_POSITIONS angstroms 
    H   0.0000  0.0000 0.0000
K_POINTS automatic 
 1 1 1   0 0 0 

Thanks

Dimpy
UCC
Ireland

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100211/e6357167/attachment.htm 

From nnlinh at sissa.it  Thu Feb 11 17:02:05 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Thu, 11 Feb 2010 17:02:05 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
Message-ID: <4B7429FD.1030807@sissa.it>

Dimpy Sharma wrote:
>
> Hi there,
> I tried to calculate the ground state energy for isolated hydrogen 
> atom with the following input,however I got the fermi energy level at 
> -3.5661eV, while it should be -13.6eV.
>
Firstly, you should consider about the difference of the ground state 
energy of an isolated Hydrogen atom and the ground state energy of a 
periodic boundary condition system (it is similar to the bulk of Hydrogen).

If you want to calculate an isolated hydrogen atom, I suggest to use 
Atomic Calculation ld1.x better than to use PWSCF.

Secondly, If you still want to use PWSCF, I think you should reconsider:
   - celldm(1) =15. That should be large enough.
    -  nbnd = 2,   nspin=2,   starting_magnetization(1)=0.5  ???. I 
think you are wrong here because hydrogen have only 1 electron.
   
Linh




> &CONTROL.
>      calculation ='scf'
>     restart_mode = 'from_scratch'
>           outdir = '/sfiwork/dsharma/eigenvaluesSi/wf_H/'
>       pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
>           prefix = 'H'
>          tstress = .true.
>          tprnfor = .true.
>         wf_collect =.true.
>  /
>  &SYSTEM
>         ibrav = 1
>     celldm(1) = 15
>           nat = 1
>          ntyp = 1
>       ecutwfc = 40
>       ecutrho = 160.0
>          nbnd = 2,
>          nspin=2,
>        starting_magnetization(1)=0.5
>     nosym=.true.,
>     occupations='smearing',
>     smearing='mp',
>     degauss=0.01,
>
>  /
>  &ELECTRONS
>     diagonalization ='cg'
>         mixing_mode = 'local-TF'
>            conv_thr = 1.0d-6
>         mixing_beta = 0.7
> /
> ATOMIC_SPECIES
>    H   1.00794  H.pz-vbc.UPF
>   ATOMIC_POSITIONS angstroms
>     H   0.0000  0.0000 0.0000
> K_POINTS automatic
>  1 1 1   0 0 0
>
> Thanks
>
> Dimpy
> UCC
> Ireland
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From nkxirainbow at gmail.com  Thu Feb 11 17:10:50 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Fri, 12 Feb 2010 00:10:50 +0800
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
Message-ID: <21fbc4791002110810y6fcb126fmc8e62c5ee45315d1@mail.gmail.com>

Dear Dimpy Sharma?
Firstly, there is a "."  behind "&CONTROL" in the input file.
This minor error cost me some minutes to find it.
You should be more careful ??

Second, I change your input file a little and get right energy -0.95226138
Ry.
The following is my input file. I hope it can give me some help??
  &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/raman/test' ,
                  pseudo_dir = '/home/raman/espresso-4.1.2/pseudo' ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 15.0,
                         nat = 1,
                        ntyp = 1,
                     ecutwfc = 40.0 ,
                     ecutrho = 160.0 ,
                       nosym = .true. ,
                        nbnd = 10,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.5,
 /
 &ELECTRONS
                    conv_thr = 1.0d-6 ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
    H    1.00794  H.pz-vbc.UPF
ATOMIC_POSITIONS angstroms
    H      0.000000000    0.000000000    0.000000000
K_POINTS automatic
  1 1 1   0 0 0


*
*
On Thu, Feb 11, 2010 at 11:02 PM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote:

>  Hi there,
> I tried to calculate the ground state energy for isolated hydrogen atom
> with the following input,however I got the fermi energy level at -3.5661eV,
> while it should be -13.6eV.
>
> &CONTROL.
>      calculation ='scf'
>     restart_mode = 'from_scratch'
>           outdir = '/sfiwork/dsharma/eigenvaluesSi/wf_H/'
>       pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
>           prefix = 'H'
>          tstress = .true.
>          tprnfor = .true.
>         wf_collect =.true.
>  /
>  &SYSTEM
>         ibrav = 1
>     celldm(1) = 15
>           nat = 1
>          ntyp = 1
>       ecutwfc = 40
>       ecutrho = 160.0
>          nbnd = 2,
>          nspin=2,
>        starting_magnetization(1)=0.5
>     nosym=.true.,
>     occupations='smearing',
>     smearing='mp',
>     degauss=0.01,
>
>  /
>  &ELECTRONS
>     diagonalization ='cg'
>         mixing_mode = 'local-TF'
>            conv_thr = 1.0d-6
>         mixing_beta = 0.7
> /
> ATOMIC_SPECIES
>    H   1.00794  H.pz-vbc.UPF
>   ATOMIC_POSITIONS angstroms
>     H   0.0000  0.0000 0.0000
> K_POINTS automatic
>  1 1 1   0 0 0
>
> Thanks
>
> Dimpy
> UCC
> Ireland
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100212/26099fb9/attachment-0001.htm 

From kirtinandan07 at gmail.com  Fri Feb 12 10:25:54 2010
From: kirtinandan07 at gmail.com (vicky singh)
Date: Fri, 12 Feb 2010 14:55:54 +0530
Subject: [Pw_forum] translation of lattice planes
Message-ID: <62568ed71002120125u67abad25k9ce50560f65c18e7@mail.gmail.com>

hi

I am studying nickel. can anybody help me how to translate few planes in a
supercell and how i can constrain few atomic plane in my code. when i am
changing the x, y, z coordinate to move a bit the complete structure itself
is changing.

vicky

research student
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100212/567d7844/attachment.htm 

From giannozz at democritos.it  Fri Feb 12 10:46:17 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 12 Feb 2010 10:46:17 +0100
Subject: [Pw_forum] how to print G+k vectors file in ASCII format
In-Reply-To: <alpine.LNX.2.00.1002111448470.4085@grey.materials.ox.ac.uk>
References: <alpine.LNX.2.00.1002111448470.4085@grey.materials.ox.ac.uk>
Message-ID: <4B752369.70500@democritos.it>

Andrea Ferretti wrote:

>       Developers: if you think that such an example can be useful to 
> be discributed with the library, feel free to use it and include it.

done - P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From sclauzer at sissa.it  Fri Feb 12 13:32:14 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 12 Feb 2010 13:32:14 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
Message-ID: <4B754A4E.6000109@sissa.it>

Dear Dimpy,

Dimpy Sharma wrote:
> Hi there,
> I tried to calculate the ground state energy for isolated hydrogen atom 
> with the following input,however I got the fermi energy level at 
> -3.5661eV, while it should be -13.6eV.

I think that in your calculation, the Fermi level will be approximatively equal to the 1s 
electron energy level. You should be aware that you are using a pseudopotential code: even 
in the case of a one electron system you won't get something close to the true energy of 
the 1s level of the hydrogenoid atom unless you use an all-electron formalism (maybe PAW 
can give a n AE energy estimate).
Anyway, another big problem here is the self-interaction error. Even an AE calculation 
would give you a not so good value, I suspect.
Maybe you can get something close to the experimental energy level by using ld1.x (as Lihn
suggested) and enabling the self-interaction correction (see Doc/INPUT_LD1.txt).
Besides all this, I believe that in general it is better to use fixed occupations from 
input, rather than smearing, in atomic calculations with pw.x.

HTH

GS

> 
> &CONTROL.
>      calculation ='scf'
>     restart_mode = 'from_scratch'
>           outdir = '/sfiwork/dsharma/eigenvaluesSi/wf_H/'
>       pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
>           prefix = 'H'
>          tstress = .true.
>          tprnfor = .true.
>         wf_collect =.true.
>  /
>  &SYSTEM
>         ibrav = 1
>     celldm(1) = 15
>           nat = 1
>          ntyp = 1
>       ecutwfc = 40
>       ecutrho = 160.0
>          nbnd = 2,
>          nspin=2,
>        starting_magnetization(1)=0.5
>     nosym=.true.,
>     occupations='smearing',
>     smearing='mp',
>     degauss=0.01,
> 
>  /
>  &ELECTRONS
>     diagonalization ='cg'
>         mixing_mode = 'local-TF'
>            conv_thr = 1.0d-6
>         mixing_beta = 0.7
> /
> ATOMIC_SPECIES
>    H   1.00794  H.pz-vbc.UPF
>   ATOMIC_POSITIONS angstroms
>     H   0.0000  0.0000 0.0000
> K_POINTS automatic
>  1 1 1   0 0 0
> 
> Thanks
> 
> Dimpy
> UCC
> Ireland
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o


From sclauzer at sissa.it  Fri Feb 12 13:36:54 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 12 Feb 2010 13:36:54 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <4B754A4E.6000109@sissa.it>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
	<4B754A4E.6000109@sissa.it>
Message-ID: <4B754B66.4070103@sissa.it>

Sorry, in my previous e-mail I have mistaken the concept. Actually pseudopotentials are 
built to fit to a good approximation the all-electron energy levels of the valence 
electrons. What would be different is the total energy of the system.
Anyway, the problem of self-interaction will remain, and I doubt that you could get 
exactly 1 Ry.

GS

Gabriele Sclauzero wrote:
> Dear Dimpy,
> 
> Dimpy Sharma wrote:
>> Hi there,
>> I tried to calculate the ground state energy for isolated hydrogen atom 
>> with the following input,however I got the fermi energy level at 
>> -3.5661eV, while it should be -13.6eV.
> 
> I think that in your calculation, the Fermi level will be approximatively equal to the 1s 
> electron energy level. You should be aware that you are using a pseudopotential code: even 
> in the case of a one electron system you won't get something close to the true energy of 
> the 1s level of the hydrogenoid atom unless you use an all-electron formalism (maybe PAW 
> can give a n AE energy estimate).
> Anyway, another big problem here is the self-interaction error. Even an AE calculation 
> would give you a not so good value, I suspect.
> Maybe you can get something close to the experimental energy level by using ld1.x (as Lihn
> suggested) and enabling the self-interaction correction (see Doc/INPUT_LD1.txt).
> Besides all this, I believe that in general it is better to use fixed occupations from 
> input, rather than smearing, in atomic calculations with pw.x.
> 
> HTH
> 
> GS
> 
>> &CONTROL.
>>      calculation ='scf'
>>     restart_mode = 'from_scratch'
>>           outdir = '/sfiwork/dsharma/eigenvaluesSi/wf_H/'
>>       pseudo_dir = '/sfiwork/dsharma/QE_Pseudos/'
>>           prefix = 'H'
>>          tstress = .true.
>>          tprnfor = .true.
>>         wf_collect =.true.
>>  /
>>  &SYSTEM
>>         ibrav = 1
>>     celldm(1) = 15
>>           nat = 1
>>          ntyp = 1
>>       ecutwfc = 40
>>       ecutrho = 160.0
>>          nbnd = 2,
>>          nspin=2,
>>        starting_magnetization(1)=0.5
>>     nosym=.true.,
>>     occupations='smearing',
>>     smearing='mp',
>>     degauss=0.01,
>>
>>  /
>>  &ELECTRONS
>>     diagonalization ='cg'
>>         mixing_mode = 'local-TF'
>>            conv_thr = 1.0d-6
>>         mixing_beta = 0.7
>> /
>> ATOMIC_SPECIES
>>    H   1.00794  H.pz-vbc.UPF
>>   ATOMIC_POSITIONS angstroms
>>     H   0.0000  0.0000 0.0000
>> K_POINTS automatic
>>  1 1 1   0 0 0
>>
>> Thanks
>>
>> Dimpy
>> UCC
>> Ireland
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From giannozz at democritos.it  Fri Feb 12 13:58:15 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 12 Feb 2010 13:58:15 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <4B754B66.4070103@sissa.it>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>	<4B754A4E.6000109@sissa.it>
	<4B754B66.4070103@sissa.it>
Message-ID: <4B755067.7090308@democritos.it>

Gabriele Sclauzero wrote:

> Anyway, the problem of self-interaction will remain, and I doubt 
> that you could get exactly 1 Ry.

one gets something in the order of -0.9Ry with LDA, -0.95Ry with LSDA.
If I remember correctly, gradient corrections improve only marginally.
This for the total energy; the one-electron level is nowhere close to
where it should be.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From paulatto at sissa.it  Fri Feb 12 14:10:16 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Fri, 12 Feb 2010 14:10:16 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <4B754A4E.6000109@sissa.it>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
	<4B754A4E.6000109@sissa.it>
Message-ID: <op.u70mven0a8x26q@vanoxite.impmc.jussieu.fr>

On Fri, 12 Feb 2010 13:32:14 +0100, Gabriele Sclauzero <sclauzer at sissa.it>  
wrote:
>> I tried to calculate the ground state energy for isolated hydrogen atom
>> with the following input,however I got the fermi energy level at
>> -3.5661eV, while it should be -13.6eV.
> [...]
> (maybe PAW can give an AE energy estimate).

With PAW, PBE and spin polarization you can get a total energy for the H  
atom of -0.998 Ry, but this is not related to Dimpy's problem.

The problem is that in periodic boundary conditions absolute values of  
energy (let them be band energies, the Fermi energy or even total energy)  
have no meaning, but only energies differences matter. I.e. if you  
consider an isolated system (H1) in two different choices of unit cell  
(both big enough to ensure convergence) the absolute energies will likely  
be different, yet the energy differences (e.g. LUMO-HOMO) will remain the  
same.

Last, but by any mean no least, I don't see why you should get -1 Ry for  
the Fermi energy of an isolated Hydrogen. Ef (which means you have used a  
fictitious smearing to ease convergence) shall be somewhere between the  
energy of the higher (and only) occupied orbital and the energy of the  
lowest empty orbital. Both these energies depend on the periodic boundary  
conditions, hence the Ef for such a system has no meaning. Furthermore, I  
cannot to see any physical meaning in the Fermi energy of an isolated  
system represented in periodic boundary conditions.

best regards

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From giannozz at democritos.it  Fri Feb 12 14:32:48 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 12 Feb 2010 14:32:48 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <op.u70mven0a8x26q@vanoxite.impmc.jussieu.fr>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>	<4B754A4E.6000109@sissa.it>
	<op.u70mven0a8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B755880.4080806@democritos.it>

Lorenzo Paulatto wrote:

> The problem is that in periodic boundary conditions absolute values of  
> energy (let them be band energies, the Fermi energy or even total energy)  

total energies ARE well-defined, even with pbc

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From sclauzer at sissa.it  Fri Feb 12 15:41:44 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 12 Feb 2010 15:41:44 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <op.u70mven0a8x26q@vanoxite.impmc.jussieu.fr>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>	<4B754A4E.6000109@sissa.it>
	<op.u70mven0a8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B7568A8.3080006@sissa.it>

Dear Lorenzo

Lorenzo Paulatto wrote:
> On Fri, 12 Feb 2010 13:32:14 +0100, Gabriele Sclauzero <sclauzer at sissa.it>  
> wrote:
>>> I tried to calculate the ground state energy for isolated hydrogen atom
>>> with the following input,however I got the fermi energy level at
>>> -3.5661eV, while it should be -13.6eV.
>> [...]
>> (maybe PAW can give an AE energy estimate).
> 
> With PAW, PBE and spin polarization you can get a total energy for the H  
> atom of -0.998 Ry, but this is not related to Dimpy's problem.

Very nice!

> 
> The problem is that in periodic boundary conditions absolute values of  
> energy (let them be band energies, the Fermi energy or even total energy)  
> have no meaning, but only energies differences matter. I.e. if you  
> consider an isolated system (H1) in two different choices of unit cell  
> (both big enough to ensure convergence) the absolute energies will likely  
> be different, yet the energy differences (e.g. LUMO-HOMO) will remain the  
> same.

You are right, there is a freedom in the choice of the reference level for the  potential, 
but this choice should not change the physical properties of the system (although KS 
levels in principle are only auxiliary quantities).
I still believe that the main problem in Dimpy's result is the self interaction error for 
the 1s level, and even if you align the 1s level to that reference energy you would still 
get a big error.

Try for instance to run ld1.x with the following input:
  &input
     title='H'
     prefix='H_',
     zed=1,
     config='1s1'
     iswitch=1,
     rel=0,
     dft='PZ'
     isic=1,
  /

You get:
      n l     nl                  e(Ry)          e(Ha)          e(eV)
      1 0     1S 1( 1.00)        -1.0000        -0.5000       -13.6057

but if you use isic=0 you'll get:

      n l     nl                  e(Ry)          e(Ha)          e(eV)
      1 0     1S 1( 1.00)        -0.4673        -0.2337        -6.3583

which is much close to what you get from a pw.x LSDA calculation with fixed occupations in 
a very big cell (around -7.3 eV). There is still a 1 eV difference that I cannot explain, 
maybe it is due to something related to what you said.
Or maybe I am completely mistaken and there is some point I cannot get.

> 
> Last, but by any mean no least, I don't see why you should get -1 Ry for  
> the Fermi energy of an isolated Hydrogen. Ef (which means you have used a  
> fictitious smearing to ease convergence) shall be somewhere between the  
> energy of the higher (and only) occupied orbital and the energy of the  
> lowest empty orbital. Both these energies depend on the periodic boundary  
> conditions, hence the Ef for such a system has no meaning. Furthermore, I  
> cannot to see any physical meaning in the Fermi energy of an isolated  
> system represented in periodic boundary conditions.

I completely agree with you on this, one should not give any physical meaning to the Fermi 
energy in a calculation for an isolated atom.

mandi biel,


GS

> 
> best regards
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From paulatto at sissa.it  Fri Feb 12 16:14:33 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Fri, 12 Feb 2010 16:14:33 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <4B7568A8.3080006@sissa.it>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>
	<4B754A4E.6000109@sissa.it>
	<op.u70mven0a8x26q@vanoxite.impmc.jussieu.fr>
	<4B7568A8.3080006@sissa.it>
Message-ID: <op.u70smjcna8x26q@vanoxite.impmc.jussieu.fr>

On Fri, 12 Feb 2010 15:41:44 +0100, Gabriele Sclauzero <sclauzer at sissa.it>  
wrote:
> I still believe that the main problem in Dimpy's result is the self  
> interaction error for the 1s level, and even if you align the 1s level  
> to that reference energy you would still get a big error.

I'll try to be clearer... I've attached input and output of a h1  
calculation for PAW (h.in, h.out): even though the total energy is ~ -1  
Ry, the Fermi energy is -4.1040 eV. Then I've repeated the calculation for  
the same system (hb.out), but I've slightly reduced the smearing (from  
0.05 Ry to 0.03 Ry), and guess what? The total energy is the same to 8  
significant digits, the energy levels are the same, but the Fermi energy  
is totally different: -2.5074 eV.

So, provided that Ef depends dramatically on technical and totally  
irrelevant details of the calculation, why would someone expect it to be  
equal to the first ionization energy? Even for a metal, where Ef *do has*  
a physical meaning, there is no relation between it and the ionization  
energy, why should this occur for an isolated atom?

I've been wondering if I had misunderstood the question, so I went back to  
check:
>>> I got the fermi energy level at -3.5661eV, while it should be -13.6eV

the answer is **it should not**, there is no reason for Ef to be -13.6 eV.  
If you are using PAW the *total* energy will be ~ -13.6 eV, otherwise it  
depends on the pseudopotential generation details. The Fermi energy has  
nothing to do with it.

cheers

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/
-------------- next part --------------
A non-text attachment was scrubbed...
Name: h.in
Type: application/octet-stream
Size: 348 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100212/840c1a46/attachment-0003.obj 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: h.out
Type: application/octet-stream
Size: 9309 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100212/840c1a46/attachment-0004.obj 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: hb.out
Type: application/octet-stream
Size: 9309 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100212/840c1a46/attachment-0005.obj 

From Priya_Johari at brown.edu  Fri Feb 12 16:17:35 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Fri, 12 Feb 2010 10:17:35 -0500
Subject: [Pw_forum] Format of G vectors
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE62D@MAIL3.AD.Brown.Edu>


Hi,

I guess G-vectors in $outdir/*.save/gvectors.dat file is written in the format of n1  n2  n3, thus, G-vector = n1g1 + n2g2 + n3g3, where g1, g2, and g3 are 
the reciprocal lattice vectors. Am I right? 

Thanks in advance,
PJ

From giannozz at democritos.it  Fri Feb 12 16:23:44 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 12 Feb 2010 16:23:44 +0100
Subject: [Pw_forum] Format of G vectors
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE62D@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62D@MAIL3.AD.Brown.Edu>
Message-ID: <4B757280.2000708@democritos.it>

Johari, Priya wrote:

> G-vector = n1g1 + n2g2 + n3g3, where g1, g2, and g3 are 
> the reciprocal lattice vectors. Am I right? 

yes

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From sclauzer at sissa.it  Fri Feb 12 16:23:20 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 12 Feb 2010 16:23:20 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <op.u70smjcna8x26q@vanoxite.impmc.jussieu.fr>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>	<4B754A4E.6000109@sissa.it>	<op.u70mven0a8x26q@vanoxite.impmc.jussieu.fr>	<4B7568A8.3080006@sissa.it>
	<op.u70smjcna8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B757268.3060403@sissa.it>


Lorenzo Paulatto wrote:
> On Fri, 12 Feb 2010 15:41:44 +0100, Gabriele Sclauzero 
> <sclauzer at sissa.it> wrote:
>> I still believe that the main problem in Dimpy's result is the self 
>> interaction error for the 1s level, and even if you align the 1s level 
>> to that reference energy you would still get a big error.
> 
> I'll try to be clearer... I've attached input and output of a h1 
> calculation for PAW (h.in, h.out): even though the total energy is ~ -1 
> Ry, the Fermi energy is -4.1040 eV. Then I've repeated the calculation 
> for the same system (hb.out), but I've slightly reduced the smearing 
> (from 0.05 Ry to 0.03 Ry), and guess what? The total energy is the same 
> to 8 significant digits, the energy levels are the same, but the Fermi 
> energy is totally different: -2.5074 eV.

Maybe I was not clear enough as well... the reference energy I was referring to is not the 
Fermi energy, but some value of the potential in the middle of the supercell.
Anyway, maybe we have gone too far with this discussion, since we agree on the fact that 
one should not look at Ef for an isolated atom system.

GS

> 
> So, provided that Ef depends dramatically on technical and totally 
> irrelevant details of the calculation, why would someone expect it to be 
> equal to the first ionization energy? Even for a metal, where Ef *do 
> has* a physical meaning, there is no relation between it and the 
> ionization energy, why should this occur for an isolated atom?
> 
> I've been wondering if I had misunderstood the question, so I went back 
> to check:
>>>> I got the fermi energy level at -3.5661eV, while it should be -13.6eV
> 
> the answer is **it should not**, there is no reason for Ef to be -13.6 
> eV. If you are using PAW the *total* energy will be ~ -13.6 eV, 
> otherwise it depends on the pseudopotential generation details. The 
> Fermi energy has nothing to do with it.
> 
> cheers
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From Priya_Johari at brown.edu  Fri Feb 12 16:57:59 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Fri, 12 Feb 2010 10:57:59 -0500
Subject: [Pw_forum] Format of G vectors
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62D@MAIL3.AD.Brown.Edu>
	<4B757280.2000708@democritos.it>
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE62E@MAIL3.AD.Brown.Edu>

Thanks a lot.


-----Original Message-----
From: pw_forum-bounces at pwscf.org on behalf of Paolo Giannozzi
Sent: Fri 2/12/2010 10:23 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Format of G vectors
 
Johari, Priya wrote:

> G-vector = n1g1 + n2g2 + n3g3, where g1, g2, and g3 are 
> the reciprocal lattice vectors. Am I right? 

yes

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 2671 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100212/9f0584dd/attachment.bin 

From vtmtrinh at caltech.edu  Sat Feb 13 02:33:37 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Fri, 12 Feb 2010 17:33:37 -0800 (PST)
Subject: [Pw_forum] vc-relax versus scf calculations on  various cells
Message-ID: <49940.66.215.89.65.1266024817.squirrel@webmail.caltech.edu>

Dear All,

I am running a test calculation on a cell with 64 Si atoms.  I first run a
series of scf calculations of different cell sizes (the atoms position
coordinates are also generated accordingly with cell dimensions by my
code).  I got the following results:

a (A)             Total E(Ry)
10.775	        -508.1653034
10.770	        -508.1653391
10.76932	-508.1653368
10.765	        -508.1653067
10.76	        -508.1652012


From bogus@does.not.exist.com  Fri Feb 12 15:34:00 2010
From: bogus@does.not.exist.com ()
Date: Fri, 12 Feb 2010 14:34:00 -0000
Subject: No subject
Message-ID: <mailman.0.1266024833.15522.pw_forum@pwscf.org>

to/at a=10.77A (plotting E vs a give me a nice parabola curve).  I then
rerun the structure at min E (i.e. a=10.77) using vc-relax.  I obtained
the following:

CELL_PARAMETERS (alat)
   1.000000000   0.000000000   0.000000000
   0.000000000   1.000000000   0.000000000
   0.000000000   0.000000000   1.000000000


alat = 20.3289 au (or 10.75760138 A),  E=-508.1650690 Ry

Comparing to the results by scf calculations, I see the result from
vc-relax and scf calculations are not consistent at all.  I thought they
should. However, the total stress computed for the scf calculation at min
energy is still large (P = -3.36 kbar), while the stress calculated by the
vc relax is small  P = -0.04 kbar.  I also noted that the cell size at
which the system has a min stress (i.e. almost zero stress) given by scf
calculations does not coincide with the cell size at which the the system
has a minimum energy (min of the parabola).  I thought that at the
optimized cell size, both stress and energy have to be minimum. I don't
understand why there is such a difference.  Am I wrong in the way I was
doing?

Thank you very much,

Trinh Vo
JPL/Caltech






From degironc at sissa.it  Sat Feb 13 08:45:36 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sat, 13 Feb 2010 08:45:36 +0100
Subject: [Pw_forum] vc-relax versus scf calculations on  various cells
In-Reply-To: <49940.66.215.89.65.1266024817.squirrel@webmail.caltech.edu>
References: <49940.66.215.89.65.1266024817.squirrel@webmail.caltech.edu>
Message-ID: <4B7658A0.4000302@sissa.it>

Dear Trinh Vo,
     this has been explained a number of times in this forum.
     The way stress is calculated assumes that the number on plane 
waves  does not change  during the deformation.
     This is NOT what you are doing when calculating energy vs alat 
curves at fixed CUTOFF ... which explains the difference between the two 
results.
     Stress converges slowly with cutoff. To be reliable calculations 
involving stress should use higher cutoff than usual.

     Have a look at the attached slides that try to clarify the issue.
     These were presented in a Summer School in Santa Barbara in 2009 
whose material can be accessed at
     http://media.quantum-espresso.org/santa_barbara_2009_07/index.php

  best
   stefano

vtmtrinh at caltech.edu wrote:
> Dear All,
>
> I am running a test calculation on a cell with 64 Si atoms.  I first run a
> series of scf calculations of different cell sizes (the atoms position
> coordinates are also generated accordingly with cell dimensions by my
> code).  I got the following results:
>
> a (A)             Total E(Ry)
> 10.775	        -508.1653034
> 10.770	        -508.1653391
> 10.76932	-508.1653368
> 10.765	        -508.1653067
> 10.76	        -508.1652012
>
> From the above results, it looks like to me I would have a min E close
> to/at a=10.77A (plotting E vs a give me a nice parabola curve).  I then
> rerun the structure at min E (i.e. a=10.77) using vc-relax.  I obtained
> the following:
>
> CELL_PARAMETERS (alat)
>    1.000000000   0.000000000   0.000000000
>    0.000000000   1.000000000   0.000000000
>    0.000000000   0.000000000   1.000000000
>
>
> alat = 20.3289 au (or 10.75760138 A),  E=-508.1650690 Ry
>
> Comparing to the results by scf calculations, I see the result from
> vc-relax and scf calculations are not consistent at all.  I thought they
> should. However, the total stress computed for the scf calculation at min
> energy is still large (P = -3.36 kbar), while the stress calculated by the
> vc relax is small  P = -0.04 kbar.  I also noted that the cell size at
> which the system has a min stress (i.e. almost zero stress) given by scf
> calculations does not coincide with the cell size at which the the system
> has a minimum energy (min of the parabola).  I thought that at the
> optimized cell size, both stress and energy have to be minimum. I don't
> understand why there is such a difference.  Am I wrong in the way I was
> doing?
>
> Thank you very much,
>
> Trinh Vo
> JPL/Caltech
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

-------------- next part --------------
A non-text attachment was scrubbed...
Name: tutorial_stress.pdf
Type: application/pdf
Size: 137348 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100213/ac125113/attachment-0001.pdf 

From nnlinh at sissa.it  Sat Feb 13 11:18:45 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Sat, 13 Feb 2010 11:18:45 +0100 (CET)
Subject: [Pw_forum] translation of lattice planes
In-Reply-To: <62568ed71002120125u67abad25k9ce50560f65c18e7@mail.gmail.com>
References: <62568ed71002120125u67abad25k9ce50560f65c18e7@mail.gmail.com>
Message-ID: <63453.83.77.26.135.1266056325.squirrel@webmail.sissa.it>


> hi
>
> I am studying nickel. can anybody help me how to translate few planes in a
> supercell

In order to estimate the positions of atoms on the planes in the
supercell, you should clarify:
    - which kind of structure that you want to consider, i.e. (111) or
(100) or (110) surfaces.
    - size of supercell, such as: 2x2x2, or 2x2x4. The height of vacuum
space.
    - Then, you handle the positions of the atoms associate with the sizes
of the supercell.

I would like to send to you an example to make clear about forming a
supercell.

> and how i can constrain few atomic plane in my code. when i am
> changing the x, y, z coordinate to move a bit the complete structure
> itself is changing.

In order to constrain the atoms on the planes, in the card
ATOMIC_POSITION, you put as:
Ni    X(1)  Y(1) Z(1)   0 0 0
it means that the positions of that atom will be fixed while relaxing of
models is happening.


Linh
>
> vicky
>
> research student
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------



----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ag-cu.in
Type: application/octet-stream
Size: 2264 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100213/a6ebc672/attachment.obj 

From science35 at gmail.com  Sat Feb 13 15:37:12 2010
From: science35 at gmail.com (patriot pershing)
Date: Sat, 13 Feb 2010 15:37:12 +0100
Subject: [Pw_forum] about PW calculation of molecules
In-Reply-To: <op.u7uq3911a8x26q@vanoxite.impmc.jussieu.fr>
References: <9fdec6371002082333y79321153g2068c6b480cdbac0@mail.gmail.com>
	<op.u7uq3911a8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <9fdec6371002130637s9d077c3pa4e6053b5ed53bd0@mail.gmail.com>

dear please. i would explain somes calculations details concerning the
molecules pw calculation.
firstly when i have choose the ibrav= 0 i have specified the axis and
there is no problem in this step, as you have said the choice of alat
very big 100 bohrs is exactly to eliminate as posiible the interaction
of molecules with the other periodic image and no problem with memory.
second step, when i ask about about energy the goal is to determine
the energy per bond as well as forces
best regards

2010/2/9, Lorenzo Paulatto <paulatto at sissa.it>:
> On Tue, 09 Feb 2010 08:33:33 +0100, patriot pershing <science35 at gmail.com>
> wrote:
>> i have using espresso code to calculate the electronic structure and
>> properties of COHmolecule and to do this work i have choose the free
>> lattice
>
> Dear patriot,
> when you specify ibrav=0 (free axis) you also have to specify the axis...
> which was your choice?
>
>> with alat of 100 au (bohr) and i have positionned the atoms in
>> the center of lattice and when i have run the pw calculations this
>> don't work.
>
> I would be surprised if it did, it's a good idea to leave some empty space
> between periodic copies of the molecule, but 100 bohr is HUGE, probably
> you've just run out of memory. Anyway, what do you mean be "it does not
> work" precisely? Please remember to always supply as much information as
> possible when asking for help, this way you will get the best help in the
> shortest time.
>
>> in the same topics iw ould ask if it is possible with espresso to
>> determinate the binding energy between different molecules in ternairy
>>  molecules (3 atoms per molecule)
>
> Yes, you have to compute the energy of each component separately, then
> compare the sum with the energy of the components together.
>
> best regards
>
>
> --
> Lorenzo Paulatto
>
> *** Note: my affiliation has changed! please send future
> correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***
>
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously:
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From chenhanghuipwscf at gmail.com  Sat Feb 13 17:30:20 2010
From: chenhanghuipwscf at gmail.com (hanghui chen)
Date: Sat, 13 Feb 2010 11:30:20 -0500
Subject: [Pw_forum] stress
Message-ID: <22ae3ca41002130830o46899a01he6714a49986ee308@mail.gmail.com>

Dear PWSCF developers,
       I have a quick question. If I use ultrasoft pseudopotential (USPP),
is the stress correctly calculated? If I remember correctly, the stress is
not correctly calculated with USPP in the old version of QE. Is it solved in
the new version 4.1? If I turn on Hubbard U, there is another contribution
to the internal stress tensor. Is that contribution correctly calculated if
I use USPP?
       Thank you very much.

Hanghui Chen
Department of Physics
Yale University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100213/e0796033/attachment.htm 

From giannozz at democritos.it  Sat Feb 13 19:10:07 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sat, 13 Feb 2010 19:10:07 +0100
Subject: [Pw_forum] stress
In-Reply-To: <22ae3ca41002130830o46899a01he6714a49986ee308@mail.gmail.com>
References: <22ae3ca41002130830o46899a01he6714a49986ee308@mail.gmail.com>
Message-ID: <8D6A80D7-756C-4FF9-8832-E532AAB74F1A@democritos.it>


On Feb 13, 2010, at 17:30 , hanghui chen wrote:

> If I remember correctly, the stress is not correctly calculated  
> with USPP in
> the old version of QE.

I don't know what you remember, but the last bug I remember in stress
calculation dates back to several years ago

>  If I turn on Hubbard U, there is another contribution to the  
> internal stress
> tensor. Is that contribution correctly calculated if I use USPP?

it should be. If you think or find it isn't, please provide some  
evidence

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From kirtinandan07 at gmail.com  Sun Feb 14 06:01:25 2010
From: kirtinandan07 at gmail.com (vicky singh)
Date: Sun, 14 Feb 2010 10:31:25 +0530
Subject: [Pw_forum] translation of lattice planes
In-Reply-To: <63453.83.77.26.135.1266056325.squirrel@webmail.sissa.it>
References: <62568ed71002120125u67abad25k9ce50560f65c18e7@mail.gmail.com>
	<63453.83.77.26.135.1266056325.squirrel@webmail.sissa.it>
Message-ID: <62568ed71002132101q4083d0bfyd81f9781b1c1a467@mail.gmail.com>

Hi Linh
thanks a lot for your suggestion. but u didn't get my problem. I think i was
too brief. actually i have made a supercell with 1x1x6 for Ni  100 plane i.e
12 layers as
CELL_PARAMETERS {cubic}
6.66    0       0
0       6.66    0
0       0       39.96

ATOMIC_POSITIONS {crystal}
Ni      0.000   0.000   0.000
Ni      0.5     0.5     0.0
Ni      0.5     0.0     0.0833
Ni      0.0     0.5     0.0833
Ni      0.000   0.000   0.1667
Ni      0.5     0.5     0.1667
Ni      0.5     0.0     0.2500
Ni      0.0     0.5     0.2500
....
out of the 12 layers i want to rigidly translate 6 layers in any x or y
direction. when i change the coordinates of atoms in x or y the supercell
gets deformed. how to do that.

vicky


On Sat, Feb 13, 2010 at 3:48 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:

>
> > hi
> >
> > I am studying nickel. can anybody help me how to translate few planes in
> a
> > supercell
>
> In order to estimate the positions of atoms on the planes in the
> supercell, you should clarify:
>    - which kind of structure that you want to consider, i.e. (111) or
> (100) or (110) surfaces.
>    - size of supercell, such as: 2x2x2, or 2x2x4. The height of vacuum
> space.
>    - Then, you handle the positions of the atoms associate with the sizes
> of the supercell.
>
> I would like to send to you an example to make clear about forming a
> supercell.
>
> > and how i can constrain few atomic plane in my code. when i am
> > changing the x, y, z coordinate to move a bit the complete structure
> > itself is changing.
>
> In order to constrain the atoms on the planes, in the card
> ATOMIC_POSITION, you put as:
> Ni    X(1)  Y(1) Z(1)   0 0 0
> it means that the positions of that atom will be fixed while relaxing of
> models is happening.
>
>
> Linh
> >
> > vicky
> >
> > research student
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> -----------------------------------------------------
>  Nguyen Ngoc Linh, PhD Student
>  c/o:   SISSA & CNR-INFM Democritos,
>        via Beirut 2-4, 34014 Trieste (Italy)
>  email: nnlinh at sissa.it
>  phone: +39 04 03787 319
>  skype: ngoclinh84phys
> -----------------------------------------------------
>
>
>
> ----------------------------------------------------------------
>  SISSA Webmail https://webmail.sissa.it/
>  Powered by SquirrelMail http://www.squirrelmail.org/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100214/7faecd02/attachment.htm 

From vtmtrinh at caltech.edu  Sun Feb 14 07:20:55 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Sat, 13 Feb 2010 22:20:55 -0800 (PST)
Subject: [Pw_forum] vc-relax versus scf calculations on  various cells
In-Reply-To: <4B7658A0.4000302@sissa.it>
References: <49940.66.215.89.65.1266024817.squirrel@webmail.caltech.edu>
	<4B7658A0.4000302@sissa.it>
Message-ID: <50393.66.215.89.65.1266128455.squirrel@webmail.caltech.edu>

Dear Stefano,

I have read the link you show.  Thank you very much.  I actually used high
Ecut (35Ry).  The results I sent in the previous email are for Ecut-35Ry. 
Let me check everything again to see if I made any mistake.

Best,

Trinh

> Dear Trinh Vo,
>      this has been explained a number of times in this forum.
>      The way stress is calculated assumes that the number on plane
> waves  does not change  during the deformation.
>      This is NOT what you are doing when calculating energy vs alat
> curves at fixed CUTOFF ... which explains the difference between the two
> results.
>      Stress converges slowly with cutoff. To be reliable calculations
> involving stress should use higher cutoff than usual.
>
>      Have a look at the attached slides that try to clarify the issue.
>      These were presented in a Summer School in Santa Barbara in 2009
> whose material can be accessed at
>      http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>
>   best
>    stefano
>
> vtmtrinh at caltech.edu wrote:
>> Dear All,
>>
>> I am running a test calculation on a cell with 64 Si atoms.  I first run
>> a
>> series of scf calculations of different cell sizes (the atoms position
>> coordinates are also generated accordingly with cell dimensions by my
>> code).  I got the following results:
>>
>> a (A)             Total E(Ry)
>> 10.775	        -508.1653034
>> 10.770	        -508.1653391
>> 10.76932	-508.1653368
>> 10.765	        -508.1653067
>> 10.76	        -508.1652012
>>
>> From the above results, it looks like to me I would have a min E close
>> to/at a=10.77A (plotting E vs a give me a nice parabola curve).  I then
>> rerun the structure at min E (i.e. a=10.77) using vc-relax.  I obtained
>> the following:
>>
>> CELL_PARAMETERS (alat)
>>    1.000000000   0.000000000   0.000000000
>>    0.000000000   1.000000000   0.000000000
>>    0.000000000   0.000000000   1.000000000
>>
>>
>> alat = 20.3289 au (or 10.75760138 A),  E=-508.1650690 Ry
>>
>> Comparing to the results by scf calculations, I see the result from
>> vc-relax and scf calculations are not consistent at all.  I thought they
>> should. However, the total stress computed for the scf calculation at
>> min
>> energy is still large (P = -3.36 kbar), while the stress calculated by
>> the
>> vc relax is small  P = -0.04 kbar.  I also noted that the cell size at
>> which the system has a min stress (i.e. almost zero stress) given by scf
>> calculations does not coincide with the cell size at which the the
>> system
>> has a minimum energy (min of the parabola).  I thought that at the
>> optimized cell size, both stress and energy have to be minimum. I don't
>> understand why there is such a difference.  Am I wrong in the way I was
>> doing?
>>
>> Thank you very much,
>>
>> Trinh Vo
>> JPL/Caltech
>>
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From degironc at sissa.it  Sun Feb 14 11:41:35 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sun, 14 Feb 2010 11:41:35 +0100
Subject: [Pw_forum] translation of lattice planes
In-Reply-To: <62568ed71002132101q4083d0bfyd81f9781b1c1a467@mail.gmail.com>
References: <62568ed71002120125u67abad25k9ce50560f65c18e7@mail.gmail.com>	<63453.83.77.26.135.1266056325.squirrel@webmail.sissa.it>
	<62568ed71002132101q4083d0bfyd81f9781b1c1a467@mail.gmail.com>
Message-ID: <4B77D35F.2030706@sissa.it>

dear vicky singh,
  I'm afraid that you need to explain better what you want.
  if you translate the atoms the cell does not change... the internal 
configuration obviously does...
  stefano

vicky singh wrote:
> Hi Linh
> thanks a lot for your suggestion. but u didn't get my problem. I think i was
> too brief. actually i have made a supercell with 1x1x6 for Ni  100 plane i.e
> 12 layers as
> CELL_PARAMETERS {cubic}
> 6.66    0       0
> 0       6.66    0
> 0       0       39.96
>
> ATOMIC_POSITIONS {crystal}
> Ni      0.000   0.000   0.000
> Ni      0.5     0.5     0.0
> Ni      0.5     0.0     0.0833
> Ni      0.0     0.5     0.0833
> Ni      0.000   0.000   0.1667
> Ni      0.5     0.5     0.1667
> Ni      0.5     0.0     0.2500
> Ni      0.0     0.5     0.2500
> ....
> out of the 12 layers i want to rigidly translate 6 layers in any x or y
> direction. when i change the coordinates of atoms in x or y the supercell
> gets deformed. how to do that.
>
> vicky
>
>
> On Sat, Feb 13, 2010 at 3:48 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
>
>   
>>> hi
>>>
>>> I am studying nickel. can anybody help me how to translate few planes in
>>>       
>> a
>>     
>>> supercell
>>>       
>> In order to estimate the positions of atoms on the planes in the
>> supercell, you should clarify:
>>    - which kind of structure that you want to consider, i.e. (111) or
>> (100) or (110) surfaces.
>>    - size of supercell, such as: 2x2x2, or 2x2x4. The height of vacuum
>> space.
>>    - Then, you handle the positions of the atoms associate with the sizes
>> of the supercell.
>>
>> I would like to send to you an example to make clear about forming a
>> supercell.
>>
>>     
>>> and how i can constrain few atomic plane in my code. when i am
>>> changing the x, y, z coordinate to move a bit the complete structure
>>> itself is changing.
>>>       
>> In order to constrain the atoms on the planes, in the card
>> ATOMIC_POSITION, you put as:
>> Ni    X(1)  Y(1) Z(1)   0 0 0
>> it means that the positions of that atom will be fixed while relaxing of
>> models is happening.
>>
>>
>> Linh
>>     
>>> vicky
>>>
>>> research student
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>       
>> -----------------------------------------------------
>>  Nguyen Ngoc Linh, PhD Student
>>  c/o:   SISSA & CNR-INFM Democritos,
>>        via Beirut 2-4, 34014 Trieste (Italy)
>>  email: nnlinh at sissa.it
>>  phone: +39 04 03787 319
>>  skype: ngoclinh84phys
>> -----------------------------------------------------
>>
>>
>>
>> ----------------------------------------------------------------
>>  SISSA Webmail https://webmail.sissa.it/
>>  Powered by SquirrelMail http://www.squirrelmail.org/
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>>     
>
>   
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From degironc at sissa.it  Sun Feb 14 12:05:05 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sun, 14 Feb 2010 12:05:05 +0100
Subject: [Pw_forum] vc-relax versus scf calculations on  various cells
In-Reply-To: <50393.66.215.89.65.1266128455.squirrel@webmail.caltech.edu>
References: <49940.66.215.89.65.1266024817.squirrel@webmail.caltech.edu>	<4B7658A0.4000302@sissa.it>
	<50393.66.215.89.65.1266128455.squirrel@webmail.caltech.edu>
Message-ID: <4B77D8E1.9050509@sissa.it>

Dear  Trinh,
considering that the bulk modulus of silicon is about 1 Mbar (1000 Kbar) 
a convergence error in the calculated pressure of about 3 Kbar implies 
an error in the volume of about 0.3 % which mean 0.1 % for the lattice 
parameter which is what you have and is usually considered a good 
accuracy. Other factors like XC functional and fitting procedure give 
larger variations
If you want a convergence accuracy better that 0.1 % you need to 
converge the pressure below a fraction of  Kbar.

stefano

PS: as for the difference between the stress calculated by vc-relax at 
the end of the relaxation and an scf calculation done at the converged 
structure this is due to the fact that during vc-relax the calculation 
is performed at fixed number of plane waves so that the two calculations 
are not done with the same basis.




vtmtrinh at caltech.edu wrote:
> Dear Stefano,
>
> I have read the link you show.  Thank you very much.  I actually used high
> Ecut (35Ry).  The results I sent in the previous email are for Ecut-35Ry. 
> Let me check everything again to see if I made any mistake.
>
> Best,
>
> Trinh
>
>   
>> Dear Trinh Vo,
>>      this has been explained a number of times in this forum.
>>      The way stress is calculated assumes that the number on plane
>> waves  does not change  during the deformation.
>>      This is NOT what you are doing when calculating energy vs alat
>> curves at fixed CUTOFF ... which explains the difference between the two
>> results.
>>      Stress converges slowly with cutoff. To be reliable calculations
>> involving stress should use higher cutoff than usual.
>>
>>      Have a look at the attached slides that try to clarify the issue.
>>      These were presented in a Summer School in Santa Barbara in 2009
>> whose material can be accessed at
>>      http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>>
>>   best
>>    stefano
>>
>> vtmtrinh at caltech.edu wrote:
>>     
>>> Dear All,
>>>
>>> I am running a test calculation on a cell with 64 Si atoms.  I first run
>>> a
>>> series of scf calculations of different cell sizes (the atoms position
>>> coordinates are also generated accordingly with cell dimensions by my
>>> code).  I got the following results:
>>>
>>> a (A)             Total E(Ry)
>>> 10.775	        -508.1653034
>>> 10.770	        -508.1653391
>>> 10.76932	-508.1653368
>>> 10.765	        -508.1653067
>>> 10.76	        -508.1652012
>>>
>>> From the above results, it looks like to me I would have a min E close
>>> to/at a=10.77A (plotting E vs a give me a nice parabola curve).  I then
>>> rerun the structure at min E (i.e. a=10.77) using vc-relax.  I obtained
>>> the following:
>>>
>>> CELL_PARAMETERS (alat)
>>>    1.000000000   0.000000000   0.000000000
>>>    0.000000000   1.000000000   0.000000000
>>>    0.000000000   0.000000000   1.000000000
>>>
>>>
>>> alat = 20.3289 au (or 10.75760138 A),  E=-508.1650690 Ry
>>>
>>> Comparing to the results by scf calculations, I see the result from
>>> vc-relax and scf calculations are not consistent at all.  I thought they
>>> should. However, the total stress computed for the scf calculation at
>>> min
>>> energy is still large (P = -3.36 kbar), while the stress calculated by
>>> the
>>> vc relax is small  P = -0.04 kbar.  I also noted that the cell size at
>>> which the system has a min stress (i.e. almost zero stress) given by scf
>>> calculations does not coincide with the cell size at which the the
>>> system
>>> has a minimum energy (min of the parabola).  I thought that at the
>>> optimized cell size, both stress and energy have to be minimum. I don't
>>> understand why there is such a difference.  Am I wrong in the way I was
>>> doing?
>>>
>>> Thank you very much,
>>>
>>> Trinh Vo
>>> JPL/Caltech
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>       
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>     
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From gianluca.giovannetti at gmail.com  Sun Feb 14 19:07:00 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Sun, 14 Feb 2010 19:07:00 +0100
Subject: [Pw_forum] LDA+U calculations to get U and J
Message-ID: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>

Dear All,

i would like to calculate the U and J for a given material Fe based.
I can do LDA+U calculations without problems is such system using PW.

The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to calculate
the parameter U.
i have however troubles in setting the input files to do the calculations.
could some examples be provided?

I have also another question.

In the current distribution of PW in the directory PP there is a file
wannier_ham.f90.
I believe it is referring to the paper:

http://xxx.lanl.gov/pdf/0801.3500

The subroutines are reading wfs and eigenvalues of a given self-consistent
calculation and they calculate the Hamiltonian in Wannier basis set.
This gives the possibility to calculate on-site energy of given d states.
If now we change the occupancy at a given site by the flag Hubbard_alpha()
and we recalculate the Hamiltonian in Wannier basis set for such
self-consistent calculation, the variation of eigenvalues respect to the
occupations should give the U and J parameters.
Is this correct?
Is this the procedure used in the mentioned paper?

thank you.

cheers,

Gianluca
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100214/0a9ca2b6/attachment.htm 

From matteo at umn.edu  Mon Feb 15 02:45:27 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Sun, 14 Feb 2010 19:45:27 -0600
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
Message-ID: <4B78A737.4010303@umn.edu>


Dear Gianluca,

here is the link to a tutorial on how to compute the U:

http://media.quantum-espresso.org/santa_barbara_2009_07/index.php

This method uses the atomic occupations defined as in the PRB '05 paper 
you refer to in your email.

For sure one could use Wannier functions ainstead of atomic orbitals. 
HoweverI have no direct experience with that
so I cannot tell you how to do this in practice.

regards,

Matteo

Gianluca Giovannetti wrote:

> Dear All,
>
> i would like to calculate the U and J for a given material Fe based.
> I can do LDA+U calculations without problems is such system using PW.
>
> The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to 
> calculate the parameter U.
> i have however troubles in setting the input files to do the calculations.
> could some examples be provided?
>
> I have also another question.
>
> In the current distribution of PW in the directory PP there is a file 
> wannier_ham.f90.
> I believe it is referring to the paper:
>
> http://xxx.lanl.gov/pdf/0801.3500
>
> The subroutines are reading wfs and eigenvalues of a given 
> self-consistent calculation and they calculate the Hamiltonian in 
> Wannier basis set.
> This gives the possibility to calculate on-site energy of given d states.
> If now we change the occupancy at a given site by the flag 
> Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis 
> set for such self-consistent calculation, the variation of eigenvalues 
> respect to the occupations should give the U and J parameters.
> Is this correct?
> Is this the procedure used in the mentioned paper?
>
> thank you.
>
> cheers,
>
> Gianluca
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 


From sclauzer at sissa.it  Mon Feb 15 09:33:27 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 15 Feb 2010 09:33:27 +0100
Subject: [Pw_forum] scf calculation for isolated hydrogen atoms
In-Reply-To: <4B7568A8.3080006@sissa.it>
References: <D4A761F73683694BBD69D634FF298015533CD2@MAIL.tyndall.ie>	<4B754A4E.6000109@sissa.it>	<op.u70mven0a8x26q@vanoxite.impmc.jussieu.fr>
	<4B7568A8.3080006@sissa.it>
Message-ID: <4B7906D7.8060204@sissa.it>



Gabriele Sclauzero wrote:
> 
> Try for instance to run ld1.x with the following input:
>   &input
>      title='H'
>      prefix='H_',
>      zed=1,
>      config='1s1'
>      iswitch=1,
>      rel=0,
>      dft='PZ'
>      isic=1,
>   /
> 
> You get:
>       n l     nl                  e(Ry)          e(Ha)          e(eV)
>       1 0     1S 1( 1.00)        -1.0000        -0.5000       -13.6057
> 
> but if you use isic=0 you'll get:
> 
>       n l     nl                  e(Ry)          e(Ha)          e(eV)
>       1 0     1S 1( 1.00)        -0.4673        -0.2337        -6.3583
 >
 > which is much close to what you get from a pw.x LSDA calculation with fixed occupations in
 > a very big cell (around -7.3 eV). There is still a 1 eV difference that I cannot explain,
 > maybe it is due to something related to what you said.
 > Or maybe I am completely mistaken and there is some point I cannot get.

I understood what was missing here: I was comparing LSDA calculations of pw.x with 
non-spin-polarized calculations of ld1.x.

With the following input for ld1.x:

  &input
     title='H'
     prefix='H_',
     zed=1,
     config='1s1'
     iswitch=1,
     rel=1,
     lsd=1,
     dft='PZ'
     isic=0,
     latt=0,
  /

I got
      n l     nl                  e(Ry)          e(Ha)          e(eV)
      1 0     1S 1( 1.00)        -0.5383        -0.2691        -7.3239
      1 0     1S 2( 0.00)        -0.1666        -0.0833        -2.2673


while in the pw.x calculation I got:

  ------ SPIN UP ------------


           k = 0.0000 0.0000 0.0000 (136713 PWs)   bands (ev):

     -7.2894

  ------ SPIN DOWN ----------


           k = 0.0000 0.0000 0.0000 (136713 PWs)   bands (ev):

     -2.2862


So now the KS eigenvalues of pw.x and ld1.x calculations match within 0.05 eV.



HTH

GS

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From sclauzer at sissa.it  Mon Feb 15 09:43:03 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 15 Feb 2010 09:43:03 +0100
Subject: [Pw_forum] stress
In-Reply-To: <22ae3ca41002130830o46899a01he6714a49986ee308@mail.gmail.com>
References: <22ae3ca41002130830o46899a01he6714a49986ee308@mail.gmail.com>
Message-ID: <4B790917.3040406@sissa.it>

Dear Hanghui,

hanghui chen wrote:
> Dear PWSCF developers,
>        I have a quick question. If I use ultrasoft pseudopotential 
> (USPP), is the stress correctly calculated? If I remember correctly, the 
> stress is not correctly calculated with USPP in the old version of QE. 
> Is it solved in the new version 4.1? If I turn on Hubbard U, there is 
> another contribution to the internal stress tensor. Is that contribution 
> correctly calculated if I use USPP?

The Hubbard U contribution is added to the stress tensor by subroutine stress_hub.f90 and 
it seems to work properly also for USPP, at least from my experience.
You can also perform a small test by yourself (for instance for a cubic symmetry system) 
and report the result.
That would be nice!


HTH

GS


>        Thank you very much.
> 
> Hanghui Chen
> Department of Physics
> Yale University
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From dmitry at korotin.name  Mon Feb 15 10:10:16 2010
From: dmitry at korotin.name (Dmitry Korotin)
Date: Mon, 15 Feb 2010 14:10:16 +0500
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
Message-ID: <166cd7c61002150110y6707eb49v2d59710d76b263d6@mail.gmail.com>

Dear Gianluca,

> i would like to calculate the U and J for a given material Fe based.
> I can do LDA+U calculations without problems is such system using PW.

If you are going to use U and J within original QE code you should
calculate U and J for atomic states as Matteo Cococcioni suggests.

> In the current distribution of PW in the directory PP there is a file
> wannier_ham.f90.
> I believe it is referring to the paper:
>
> http://xxx.lanl.gov/pdf/0801.3500
>
> The subroutines are reading wfs and eigenvalues of a given self-consistent
> calculation and they calculate the Hamiltonian in Wannier basis set.
> This gives the possibility to calculate on-site energy of given d states.
> If now we change the occupancy at a given site by the flag Hubbard_alpha()
> and we recalculate the Hamiltonian in Wannier basis set for such
> self-consistent calculation, the variation of eigenvalues respect to the
> occupations should give the U and J parameters.
> Is this correct?
> Is this the procedure used in the mentioned paper?

In the mentioned paper was used very similar but another procedure.
With use of the flag Hubbard_alpha() you are able to change occupancy
of a pure atomic (pseudoatomic) orbital. If Wannier function differs
noticeably from pure atomic state standart procedure is not suitable.

-- 
Best regards,
Dmitry Korotin

Ph. D. Student,
Institute of Metal Physics
S. Kovalevskaya, 18
620041 Ekaterinburg GSP-170
Russia

From gianluca.giovannetti at gmail.com  Mon Feb 15 10:32:37 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Mon, 15 Feb 2010 10:32:37 +0100
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <166cd7c61002150110y6707eb49v2d59710d76b263d6@mail.gmail.com>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
	<166cd7c61002150110y6707eb49v2d59710d76b263d6@mail.gmail.com>
Message-ID: <7234ba151002150132kb2f82f7v9fcced67d9ba23aa@mail.gmail.com>

Dear All,

thank you for the reply. i appreciate it.

i need U and J for a DMFT (homemade) code.
this is the reason i would prefer to calculate U and J via Wannier
formalism.
Wannier functions i have calculated including d and p states/bands in order
to have more localized states and i can have eigenvalues for self-consistent
unperturbed (alpha=0) and perturbed (alpha finite) runs.
i don`t understand if U and J calculated via derivates of eigenvalues
respect occupancies of this two runs are correct.
what is your opinion?

i have the feeling that i should take care to extrapolate for different
sizes of my system in what i`m doing.

What do you mean by  "very similar but another procedure"?

thank you.

Gianluca



On Mon, Feb 15, 2010 at 10:10 AM, Dmitry Korotin <dmitry at korotin.name>wrote:

> Dear Gianluca,
>
> > i would like to calculate the U and J for a given material Fe based.
> > I can do LDA+U calculations without problems is such system using PW.
>
> If you are going to use U and J within original QE code you should
> calculate U and J for atomic states as Matteo Cococcioni suggests.
>
> > In the current distribution of PW in the directory PP there is a file
> > wannier_ham.f90.
> > I believe it is referring to the paper:
> >
> > http://xxx.lanl.gov/pdf/0801.3500
> >
> > The subroutines are reading wfs and eigenvalues of a given
> self-consistent
> > calculation and they calculate the Hamiltonian in Wannier basis set.
> > This gives the possibility to calculate on-site energy of given d states.
> > If now we change the occupancy at a given site by the flag
> Hubbard_alpha()
> > and we recalculate the Hamiltonian in Wannier basis set for such
> > self-consistent calculation, the variation of eigenvalues respect to the
> > occupations should give the U and J parameters.
> > Is this correct?
> > Is this the procedure used in the mentioned paper?
>
> In the mentioned paper was used very similar but another procedure.
> With use of the flag Hubbard_alpha() you are able to change occupancy
> of a pure atomic (pseudoatomic) orbital. If Wannier function differs
> noticeably from pure atomic state standart procedure is not suitable.
>
> --
> Best regards,
> Dmitry Korotin
>
> Ph. D. Student,
> Institute of Metal Physics
> S. Kovalevskaya, 18
> 620041 Ekaterinburg GSP-170
> Russia
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100215/e7b14fd0/attachment.htm 

From paulatto at sissa.it  Mon Feb 15 11:34:47 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Mon, 15 Feb 2010 11:34:47 +0100
Subject: [Pw_forum] about PW calculation of molecules
In-Reply-To: <9fdec6371002130637s9d077c3pa4e6053b5ed53bd0@mail.gmail.com>
References: <9fdec6371002082333y79321153g2068c6b480cdbac0@mail.gmail.com>
	<op.u7uq3911a8x26q@vanoxite.impmc.jussieu.fr>
	<9fdec6371002130637s9d077c3pa4e6053b5ed53bd0@mail.gmail.com>
Message-ID: <op.u75zn9hxa8x26q@vanoxite.impmc.jussieu.fr>

On Sat, 13 Feb 2010 15:37:12 +0100, patriot pershing <science35 at gmail.com>  
wrote:
> firstly when i have choose the ibrav= 0 i have specified the axis and
> there is no problem in this step, as you have said the choice of alat
> very big 100 bohrs is exactly to eliminate as posiible the interaction
> of molecules with the other periodic image and no problem with memory.
> second step, when i ask about about energy the goal is to determine
> the energy per bond as well as forces
> best regards

I don't understand if you are asking for help, or just stating that you  
don't have any problem.

In the first case, you have to provide details if you want help. In the  
second case, I wish you good work.

regards

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From moronaphtaly84 at gmail.com  Mon Feb 15 13:28:10 2010
From: moronaphtaly84 at gmail.com (naphtaly moro)
Date: Mon, 15 Feb 2010 15:28:10 +0300
Subject: [Pw_forum] Convergence of RS-GaAs
Message-ID: <fe3b32711002150428j47cd50a0g43d37e370d56f03d@mail.gmail.com>

Dear All,
I am trying to do an SCF calculation on GaAs with a Rocksalt
structure. The calculations does not converge, I have tried to
increase the Ecut up to 200Ryd but still there's no convergence. I
have also attempted to increase the k-points with no success. What
might be the problem?
 My input is

 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='GaAs',
    pseudo_dir='./'
    outdir = './',
 /
 &system
    ibrav=  2, celldm(1) =10.7, nat=  2, ntyp= 2,
    ecutwfc = 24, ecutrho = 100, nbnd = 8, nosym=.true.,
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.3
    conv_thr =  1.0d-8
    electron_maxstep=1000
 /
ATOMIC_SPECIES
 Ga  69.723  ga_ppot.gon
 As  74.9216 as_ppot.gon
ATOMIC_POSITIONS
 Ga 0.00 0.00 0.00
 As 0.50 0.50 0.50
K_POINTS {automatic}
 4 4 4 0 0 0

PS: I am using normconserving pseudos

-- 
Cecil Naphtaly Moro

From modaresi.mohsen at gmail.com  Mon Feb 15 13:58:12 2010
From: modaresi.mohsen at gmail.com (mohsen modaresi)
Date: Mon, 15 Feb 2010 16:28:12 +0330
Subject: [Pw_forum] Convergence of RS-GaAs
In-Reply-To: <fe3b32711002150428j47cd50a0g43d37e370d56f03d@mail.gmail.com>
References: <fe3b32711002150428j47cd50a0g43d37e370d56f03d@mail.gmail.com>
Message-ID: <a6ebdd4d1002150458r5c131ac5obe4c06beb67e1b81@mail.gmail.com>

Hi
I suggest that you try this:
ATOMIC_POSITIONS
 Ga 0.00 0.00 0.00---------0.25 0.25 0.25
 As 0.50 0.50 0.50---------- -0.25 -0.25 -0.25
I hope it will be worked.

On 2/15/10, naphtaly moro <moronaphtaly84 at gmail.com> wrote:
> Dear All,
> I am trying to do an SCF calculation on GaAs with a Rocksalt
> structure. The calculations does not converge, I have tried to
> increase the Ecut up to 200Ryd but still there's no convergence. I
> have also attempted to increase the k-points with no success. What
> might be the problem?
>  My input is
>
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='GaAs',
>     pseudo_dir='./'
>     outdir = './',
>  /
>  &system
>     ibrav=  2, celldm(1) =10.7, nat=  2, ntyp= 2,
>     ecutwfc = 24, ecutrho = 100, nbnd = 8, nosym=.true.,
>  /
>  &electrons
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.3
>     conv_thr =  1.0d-8
>     electron_maxstep=1000
>  /
> ATOMIC_SPECIES
>  Ga  69.723  ga_ppot.gon
>  As  74.9216 as_ppot.gon
> ATOMIC_POSITIONS
>  Ga 0.00 0.00 0.00
>  As 0.50 0.50 0.50
> K_POINTS {automatic}
>  4 4 4 0 0 0
>
> PS: I am using normconserving pseudos
>
> --
> Cecil Naphtaly Moro
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From Priya_Johari at brown.edu  Mon Feb 15 14:27:28 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Mon, 15 Feb 2010 08:27:28 -0500
Subject: [Pw_forum] wave function coefficients
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>


Hi,

It seems that the wavefunction coefficients are not normalized.  (i.e. sum of
the magnitudes squared of the coeffs does not equal 1). 

For example, for first four states in the directory k00001/evc.dat I am getting magnitudes, for example:

state   mag^2
1          1.08
2          0.96
3          0.92
4          0.92

What's strange is that the state vectors are still orthogonal to each other (i.e. state
1 is perpendicular to states 2,3, 4 etc.)  It's like the coefficients are off by a scale
factor.   It seems too large to be a rounding error. 
I would appreciate if someone can explain the reason behind it.

Thanks in advance,
PJ

From sclauzer at sissa.it  Mon Feb 15 14:59:35 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 15 Feb 2010 14:59:35 +0100
Subject: [Pw_forum] Convergence of RS-GaAs
In-Reply-To: <fe3b32711002150428j47cd50a0g43d37e370d56f03d@mail.gmail.com>
References: <fe3b32711002150428j47cd50a0g43d37e370d56f03d@mail.gmail.com>
Message-ID: <4B795347.5000208@sissa.it>



naphtaly moro wrote:
> Dear All,
> I am trying to do an SCF calculation on GaAs with a Rocksalt
> structure. The calculations does not converge, I have tried to
> increase the Ecut up to 200Ryd but still there's no convergence. I
> have also attempted to increase the k-points with no success. What
> might be the problem?

I don't know if LDA or GGA is able to correctly predict the insulating GaAs ground state. 
Maybe the LDA gap is very small and you need to use broadening of the occupations to 
converge the calculations.
Try to use occupations='smearing' in your input file.


>  My input is
> 
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='GaAs',
>     pseudo_dir='./'
>     outdir = './',
>  /
>  &system
>     ibrav=  2, celldm(1) =10.7, nat=  2, ntyp= 2,
>     ecutwfc = 24, ecutrho = 100, 

You must NOT specify ecutrho when using norm-conserving pseudos. ecutrho must be 4* 
ecutwfc (which is the default). It is of no use specifying larger values.

> nbnd = 8, nosym=.true.,

Why do you want to avoid the use of symmetries? It usually helps the convergence.

>  /
>  &electrons
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.3
>     conv_thr =  1.0d-8

>     electron_maxstep=1000

That's not wise to do, if it doesn't reach convergence in 100 steps it is quite likely 
that it will never do...


>  /
> ATOMIC_SPECIES
>  Ga  69.723  ga_ppot.gon
>  As  74.9216 as_ppot.gon

Are you sure that your pseudopotentials are good? This might be another source of 
trouble... have you tried with different pseudos, for instance those on the QE website?


HTH

GS

> ATOMIC_POSITIONS
>  Ga 0.00 0.00 0.00
>  As 0.50 0.50 0.50
> K_POINTS {automatic}
>  4 4 4 0 0 0
> 
> PS: I am using normconserving pseudos
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From giannozz at democritos.it  Mon Feb 15 15:06:11 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 15 Feb 2010 15:06:11 +0100
Subject: [Pw_forum] wave function coefficients
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>
Message-ID: <4B7954D3.5010300@democritos.it>

Johari, Priya wrote:

> It seems that the wavefunction coefficients are not normalized

sure they are. For US PP and PAW, <\psi|S|\psi> is normalized

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From sclauzer at sissa.it  Mon Feb 15 15:09:32 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 15 Feb 2010 15:09:32 +0100
Subject: [Pw_forum] wave function coefficients
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>
Message-ID: <4B79559C.6070107@sissa.it>

Hello,

Johari, Priya wrote:
> Hi,
> 
> It seems that the wavefunction coefficients are not normalized.  (i.e. sum of
> the magnitudes squared of the coeffs does not equal 1). 

This seem quite unlikely to me.

> 
> For example, for first four states in the directory k00001/evc.dat I am getting magnitudes, for example:
> 
> state   mag^2
> 1          1.08
> 2          0.96
> 3          0.92
> 4          0.92
> 
> What's strange is that the state vectors are still orthogonal to each other (i.e. state
> 1 is perpendicular to states 2,3, 4 etc.)  It's like the coefficients are off by a scale
> factor.   It seems too large to be a rounding error. 

Can you tell us which procedure you followed to compute these magnitudes, for which 
system, ...? Remember that with USPP the famous S overlap matrix should be taken into account!

And please supply your affiliation, thanks.


GS

> I would appreciate if someone can explain the reason behind it.
> 
> Thanks in advance,
> PJ
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From siyouber at yahoo.fr  Mon Feb 15 15:20:28 2010
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Mon, 15 Feb 2010 14:20:28 +0000 (GMT)
Subject: [Pw_forum] Fw : Help on ev.x procedures!!!
Message-ID: <135634.77889.qm@web26501.mail.ukl.yahoo.com>



--- En date de?: Lun 15.2.10, Bertrand SITAMTZE <siyouber at yahoo.fr> a ?crit?:

De: Bertrand SITAMTZE <siyouber at yahoo.fr>
Objet: Help on ev.x procedures!!!
?: "Bertrand SITAMTZE" <siyouber at yahoo.fr>
Date: Lundi 15 f?vrier 2010, 15h19


Dear all, I have posted on the forum for ev.x procedures but still waiting for any help in understanding the ev.f90 file.

please, your help is welcome.

*******************************
Bertrand SITAMTZE YOUMBI
Laboratory of Material Science
University of Yaounde I-Cameroon
*************************************


--- En date de?: Mer 10.2.10, Bertrand SITAMTZE <siyouber at yahoo.fr> a ?crit?:

De: Bertrand SITAMTZE <siyouber at yahoo.fr>
Objet: Re: [Pw_forum] Fw : ev.x procedures
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Mercredi 10 f?vrier 2010, 11h38


Dear Sandro and all,

I check the ev.f90 file and the way those EOS are written do not make it easy to write the analytic form. Please can somebody help in giving the four EOS use in this file?

Also, the fitting procedure leads to an output ?file containing a fitting pressure. But the problem I have is that there are negative pressures. What is the unit of the fitting pressure in this file? How to convert it in Pa? Is it correct to have negative pressure?

Thanks for your answers

*******************************
Bertrand SITAMTZE YOUMBI
Laboratory of Material Science
University of Yaounde I-Cameroon
*************************************




--- En date de : Jeu 4.2.10, Sandro Scandolo
 <scandolo at ictp.it> a ?crit :

De: Sandro Scandolo <scandolo at ictp.it>
Objet: Re: [Pw_forum] Fw : ev.x procedures
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Jeudi 4 F?vrier 2010, 0h21

Dear Bernard,

>
> So, if I want to plot the P-V diagram, I can just calculate the 
> pressure for each volume using the EOS,since the fitting parameters 
> are already known. Is it correct?
>

Yes, correct.

>
> Also, when implementing the fitting procedure iteratively with ev.x, 
> on has to choose between the Murnagham, Birch 1 and Birch 2. According 
> to me, there is nothing in the litterature known as Birch 1 and Birch 
> 2. I thing they refer to Second order and Third order Birch-Murnagham 
> EOS. I would like you to
 clarify it for me.
>

I presume so, but you may wish to check what's inside ev.f90 and let us
 
know. :-)

Regards,
Sandro
 


>
>
>
> --- En date de : *Mar 2.2.10, Sandro Scandolo /<scandolo at ictp.it>/* a 
> ?crit :
>
>
>? ???De: Sandro Scandolo <scandolo at ictp.it>
>? ???Objet: Re: [Pw_forum] Fw : ev.x procedures
>? ????: "PWSCF Forum" <pw_forum at pwscf.org>
>? ???Date: Mardi 2 F?vrier 2010, 16h19
>
>? ???Dear Bertrand,
>
>? ???pressure is not an input of your pw calculation. It is an output
>? ???of the
>? ???ev.x calculation.
>
>? ???What ev.x does is to fit the results of your E(V) pw calculations
>? ???to
 a
>? ???chosen EOS functional form, with a number of parameters. Most
>? ???functional
>? ???forms (e.g. Birch-Murnaghan) include the parameters K and K' (see
>? ???http://en.wikipedia.org/wiki/Birch-Murnaghan_equation_of_state ).
>? ???P(V)
>? ???can then be calculated from the chosen E(V) (and the fitted
>? ???parameters)
>? ???as P(V)=-dE(V)/dV .
>
>? ???Notice that the P(V) calculated form the EOS with the fitted
>? ???parameters
>? ???may be slightly different with respect to the one calculated by
>? ???pw.x at
>?
 ???the volumes where you did your pw.x calculations. But this is another
>? ???story (related to
>? ???http://www.quantum-espresso.org/wiki/index.php/Methodological_Background#Stress
>
>? ???).
>
>? ???So, coming to your question, K' is not obtained by finite
>? ???differences,
>? ???but rather directly as a result of the E(V) fit.
>
>? ???Sandro
>
>
>? ???Bertrand SITAMTZE wrote:
>? ???>
>? ???>
>? ???> --- En date de : *Mar 2.2.10, Bertrand SITAMTZE
>? ???/<siyouber at yahoo.fr </mc/compose?to=siyouber at yahoo.fr>>/*
>? ???> a ?crit :
>? ???>
>? ???>
>? ???>? ???De: Bertrand SITAMTZE <siyouber at yahoo.fr
>? ???</mc/compose?to=siyouber at yahoo.fr>>
>? ???>? ???Objet: ev.x procedures
>? ???>? ????: "pw code" <pw_forum at pwscf.org
>? ???</mc/compose?to=pw_forum at pwscf.org>>
>? ???>? ???Date: Mardi 2 F?vrier 2010, 11h04
>? ???>
>? ???>? ???(SORRY, THERE
 WAS A SMALL MISTAKE IN MY PREVIOUS MESSAGE)
>? ???>
>? ???>
>? ???>? ???Dear all,
>? ???>
>? ???>? ???As I know, scf and nscf in pw.x are with zero pressure (please
>? ???>? ???correct me if I am
 wrong). Thus, when evaluating the EOS
>? ???>? ???parameters with ev.x, the code uses the E vs VOLUME data to
>? ???>? ???evaluate the bulk modulus throught the second derivative.
>? ???But, how
>? ???>? ???does the code proceed in order to evaluate the pressure
>? ???derivative
>? ???>? ???of the bulk modulus K', without varing the pressure? If
>? ???otherwise,
>? ???>? ???can somebody tell me the range of pressure used to evaluate K'?
>? ???>
>? ???>? ???Please, note that K' is defined as K'=(dK/dP) at P=0.
>? ???>
>?
 ???>
>? ???>? ???Thanks very much for your answers.
>? ???>
>? ???>
>? ???>
>? ???>? ???***************************************
>? ???>? ???Bertrand SITAMTZE YOUMBI
>?
 ???>? ???Laboratory of Material Sciences
>? ???>? ???University of Yaounde I-Cameroon
>? ???>? ???*************************************
>? ???>
>? ???>
>? ???>
>? ???>
>? ???------------------------------------------------------------------------
>? ???>
>? ???> _______________________________________________
>? ???> Pw_forum mailing list
>? ???> Pw_forum at pwscf.org </mc/compose?to=Pw_forum at pwscf.org>
>? ???> http://www.democritos.it/mailman/listinfo/pw_forum
>? ???>???
>
>? ???-- 
>? ???Sandro
 Scandolo, ICTP | http://www.ictp.it/~scandolo
>? ???<http://www.ictp.it/%7Escandolo>
>
>? ???_______________________________________________
>? ???Pw_forum mailing list
>? ???Pw_forum at pwscf.org </mc/compose?to=Pw_forum at pwscf.org>
>? ???http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>???

-- 
Sandro Scandolo, ICTP | http://www.ictp.it/~scandolo

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum






      





      


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100215/a728c835/attachment-0001.htm 

From giannozz at democritos.it  Mon Feb 15 15:49:40 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 15 Feb 2010 15:49:40 +0100
Subject: [Pw_forum] Fw : Help on ev.x procedures!!!
In-Reply-To: <135634.77889.qm@web26501.mail.ukl.yahoo.com>
References: <135634.77889.qm@web26501.mail.ukl.yahoo.com>
Message-ID: <4B795F04.3080902@democritos.it>

Bertrand SITAMTZE wrote:

>  Please can somebody help in giving the four EOS use in this file?

most of what you need is here:
   http://en.wikipedia.org/wiki/Birch?Murnaghan_equation_of_state

> What is the unit of the fitting pressure in this file?

I think it is KBar

> Is it correct to have negative pressure?

for expanded systems (V > V_0), it is

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From Priya_Johari at brown.edu  Mon Feb 15 16:10:58 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Mon, 15 Feb 2010 10:10:58 -0500
Subject: [Pw_forum] wave function coefficients
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>
	<4B79559C.6070107@sissa.it>
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE630@MAIL3.AD.Brown.Edu>


The calculations were for graphene, where I used vacuum of 12A, k-mesh = 45x45x1, ecutwfc = 40.0 and  ecutrho = 400.0.

For some post processing purpose I was needed plane wave coeeficients and thats why I converted evc.dat, gkvectors.dat files into ASCII format first but found the problem mentioned below (in previous mail).


PJ,
Department of Engineering,
Brown University,
Providence, RI. USA.


-----Original Message-----
From: pw_forum-bounces at pwscf.org on behalf of Gabriele Sclauzero
Sent: Mon 2/15/2010 9:09 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] wave function coefficients
  proble
Hello,

Johari, Priya wrote:
> Hi,
> 
> It seems that the wavefunction coefficients are not normalized.  (i.e. sum of
> the magnitudes squared of the coeffs does not equal 1). 

This seem quite unlikely to me.

> 
> For example, for first four states in the directory k00001/evc.dat I am getting magnitudes, for example:
> 
> state   mag^2
> 1          1.08
> 2          0.96
> 3          0.92
> 4          0.92
> 
> What's strange is that the state vectors are still orthogonal to each other (i.e. state
> 1 is perpendicular to states 2,3, 4 etc.)  It's like the coefficients are off by a scale
> factor.   It seems too large to be a rounding error. 

Can you tell us which procedure you followed to compute these magnitudes, for which 
system, ...? Remember that with USPP the famous S overlap matrix should be taken into account!

And please supply your affiliation, thanks.


GS

> I would appreciate if someone can explain the reason behind it.
> 
> Thanks in advance,
> PJ
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 3806 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100215/6f72406d/attachment.bin 

From Priya_Johari at brown.edu  Mon Feb 15 16:59:59 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Mon, 15 Feb 2010 10:59:59 -0500
Subject: [Pw_forum] wave function coefficients
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>
	<4B7954D3.5010300@democritos.it>
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE632@MAIL3.AD.Brown.Edu>


Where is overlap matrix, S, gets stored. Can we get them in output?

PJ

-----Original Message-----
From: pw_forum-bounces at pwscf.org on behalf of Paolo Giannozzi
Sent: Mon 2/15/2010 9:06 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] wave function coefficients
 
Johari, Priya wrote:

> It seems that the wavefunction coefficients are not normalized

sure they are. For US PP and PAW, <\psi|S|\psi> is normalized

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 2770 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100215/9f89b144/attachment.bin 

From giannozz at democritos.it  Mon Feb 15 17:08:51 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 15 Feb 2010 17:08:51 +0100
Subject: [Pw_forum] wave function coefficients
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE632@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>	<4B7954D3.5010300@democritos.it>
	<88AB91877455CD49A9A771B5F3BCEB76062EE632@MAIL3.AD.Brown.Edu>
Message-ID: <4B797193.7070806@democritos.it>

Johari, Priya wrote:

> Where is overlap matrix, S, gets stored

it is never stored, it would contain (# of plane waves)^2
elements. Its action on a given set of eigenvectors is
calculates in routine s_psi

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From matteo at umn.edu  Mon Feb 15 16:51:38 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Mon, 15 Feb 2010 09:51:38 -0600
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <7234ba151002150132kb2f82f7v9fcced67d9ba23aa@mail.gmail.com>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>	<166cd7c61002150110y6707eb49v2d59710d76b263d6@mail.gmail.com>
	<7234ba151002150132kb2f82f7v9fcced67d9ba23aa@mail.gmail.com>
Message-ID: <4B796D8A.6020004@umn.edu>

Gianluca Giovannetti wrote:
> Dear All,
>
> thank you for the reply. i appreciate it.
>
> i need U and J for a DMFT (homemade) code.
> this is the reason i would prefer to calculate U and J via Wannier 
> formalism.
> Wannier functions i have calculated including d and p states/bands in 
> order to have more localized states and i can have eigenvalues for 
> self-consistent unperturbed (alpha=0) and perturbed (alpha finite) runs.
> i don`t understand if U and J calculated via derivates of eigenvalues 
> respect occupancies of this two runs are correct.
> what is your opinion?

just a little warning here: the eigenvalues are the derivatives of the 
energy with respect to the occupation of the Kohn-Sham state
they are associated with, not with respect to any occupation you may 
want to define through projection an any basis. So I suspect
that if you compute their derivative with respect to e.g. atomic or 
wannier occupations what you get is a mixed second derivative of the energy.

maybe this reference will be useful too for you to use pwscf to compute 
U on a basis of WF:

J. Phys. Chem. B 2005, 109, 22860-22867

regards,

Matteo
>
> i have the feeling that i should take care to extrapolate for 
> different sizes of my system in what i`m doing.
>
> What do you mean by  "very similar but another procedure"?
>
> thank you.
>
> Gianluca
>
>
>
> On Mon, Feb 15, 2010 at 10:10 AM, Dmitry Korotin <dmitry at korotin.name 
> <mailto:dmitry at korotin.name>> wrote:
>
>     Dear Gianluca,
>
>     > i would like to calculate the U and J for a given material Fe based.
>     > I can do LDA+U calculations without problems is such system
>     using PW.
>
>     If you are going to use U and J within original QE code you should
>     calculate U and J for atomic states as Matteo Cococcioni suggests.
>
>     > In the current distribution of PW in the directory PP there is a
>     file
>     > wannier_ham.f90.
>     > I believe it is referring to the paper:
>     >
>     > http://xxx.lanl.gov/pdf/0801.3500
>     >
>     > The subroutines are reading wfs and eigenvalues of a given
>     self-consistent
>     > calculation and they calculate the Hamiltonian in Wannier basis set.
>     > This gives the possibility to calculate on-site energy of given
>     d states.
>     > If now we change the occupancy at a given site by the flag
>     Hubbard_alpha()
>     > and we recalculate the Hamiltonian in Wannier basis set for such
>     > self-consistent calculation, the variation of eigenvalues
>     respect to the
>     > occupations should give the U and J parameters.
>     > Is this correct?
>     > Is this the procedure used in the mentioned paper?
>
>     In the mentioned paper was used very similar but another procedure.
>     With use of the flag Hubbard_alpha() you are able to change occupancy
>     of a pure atomic (pseudoatomic) orbital. If Wannier function differs
>     noticeably from pure atomic state standart procedure is not suitable.
>
>     --
>     Best regards,
>     Dmitry Korotin
>
>     Ph. D. Student,
>     Institute of Metal Physics
>     S. Kovalevskaya, 18
>     620041 Ekaterinburg GSP-170
>     Russia
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 


From sclauzer at sissa.it  Mon Feb 15 17:30:07 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 15 Feb 2010 17:30:07 +0100
Subject: [Pw_forum] wave function coefficients
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE630@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>	<4B79559C.6070107@sissa.it>
	<88AB91877455CD49A9A771B5F3BCEB76062EE630@MAIL3.AD.Brown.Edu>
Message-ID: <4B79768F.3030706@sissa.it>

Dear Priya,

Johari, Priya wrote:
> The calculations were for graphene, where I used vacuum of 12A, k-mesh = 45x45x1,
> ecutwfc = 40.0 and  ecutrho = 400.0.

You missed to give the most important information, namely if you are using ultrasoft or 
norm-conserving pseudopotentials... I guess USPPs, since you are using ecutrho > 4*ecutwfc.

Hence you need the S matrix, which is not stored at the end of the run, as you learned 
from PG. Its pieces (D coefficients + screening, beta projectors) are computed in various 
initialization routines of the PW code or of the PP programs (see for instance 
read_file.f90 in PW/, it should be quite instructive). The main initializations for S are 
performed in init_us_1, calbec in the becmod and newd (maybe there is something else I 
left out...).

GS

> 
> For some post processing purpose I was needed plane wave coeeficients and thats why I
> converted evc.dat, gkvectors.dat files into ASCII format first but found the problem
> mentioned below (in previous mail).
> 
> 
> PJ, Department of Engineering, Brown University, Providence, RI. USA.
> 
> 
> -----Original Message----- From: pw_forum-bounces at pwscf.org on behalf of Gabriele
> Sclauzero Sent: Mon 2/15/2010 9:09 AM To: PWSCF Forum Subject: Re: [Pw_forum] wave
> function coefficients proble Hello,
> 
> Johari, Priya wrote:
>> Hi,
>> 
>> It seems that the wavefunction coefficients are not normalized.  (i.e. sum of the
>> magnitudes squared of the coeffs does not equal 1).
> 
> This seem quite unlikely to me.
> 
>> For example, for first four states in the directory k00001/evc.dat I am getting
>> magnitudes, for example:
>> 
>> state   mag^2 1          1.08 2          0.96 3          0.92 4          0.92
>> 
>> What's strange is that the state vectors are still orthogonal to each other (i.e.
>> state 1 is perpendicular to states 2,3, 4 etc.)  It's like the coefficients are off
>> by a scale factor.   It seems too large to be a rounding error.
> 
> Can you tell us which procedure you followed to compute these magnitudes, for which 
> system, ...? Remember that with USPP the famous S overlap matrix should be taken into
> account!
> 
> And please supply your affiliation, thanks.
> 
> 
> GS
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From Priya_Johari at brown.edu  Mon Feb 15 17:35:16 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Mon, 15 Feb 2010 11:35:16 -0500
Subject: [Pw_forum] wave function coefficients
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu>	<4B79559C.6070107@sissa.it>
	<88AB91877455CD49A9A771B5F3BCEB76062EE630@MAIL3.AD.Brown.Edu>
	<4B79768F.3030706@sissa.it>
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE635@MAIL3.AD.Brown.Edu>


Dear Gabriele,

I am sorry to  missed that information but I was using PAW-LDA pp (C.lda-paw_kj.UPF). Thanks for giving the information, I am trying to understand it.


Thanks again,
Priya.

-----Original Message-----
From: pw_forum-bounces at pwscf.org on behalf of Gabriele Sclauzero
Sent: Mon 2/15/2010 11:30 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] wave function coefficients
 



-----Original Message-----
From: pw_forum-bounces at pwscf.org on behalf of Gabriele Sclauzero
Sent: Mon 2/15/2010 11:30 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] wave function coefficients
 
Dear Priya,

Johari, Priya wrote:
> The calculations were for graphene, where I used vacuum of 12A, k-mesh = 45x45x1,
> ecutwfc = 40.0 and  ecutrho = 400.0.

You missed to give the most important information, namely if you are using ultrasoft or 
norm-conserving pseudopotentials... I guess USPPs, since you are using ecutrho > 4*ecutwfc.

Hence you need the S matrix, which is not stored at the end of the run, as you learned 
from PG. Its pieces (D coefficients + screening, beta projectors) are computed in various 
initialization routines of the PW code or of the PP programs (see for instance 
read_file.f90 in PW/, it should be quite instructive). The main initializations for S are 
performed in init_us_1, calbec in the becmod and newd (maybe there is something else I 
left out...).

GS

> 
> For some post processing purpose I was needed plane wave coeeficients and thats why I
> converted evc.dat, gkvectors.dat files into ASCII format first but found the problem
> mentioned below (in previous mail).
> 
> 
> PJ, Department of Engineering, Brown University, Providence, RI. USA.
> 
> 
> -----Original Message----- From: pw_forum-bounces at pwscf.org on behalf of Gabriele
> Sclauzero Sent: Mon 2/15/2010 9:09 AM To: PWSCF Forum Subject: Re: [Pw_forum] wave
> function coefficients proble Hello,
> 
> Johari, Priya wrote:
>> Hi,
>> 
>> It seems that the wavefunction coefficients are not normalized.  (i.e. sum of the
>> magnitudes squared of the coeffs does not equal 1).
> 
> This seem quite unlikely to me.
> 
>> For example, for first four states in the directory k00001/evc.dat I am getting
>> magnitudes, for example:
>> 
>> state   mag^2 1          1.08 2          0.96 3          0.92 4          0.92
>> 
>> What's strange is that the state vectors are still orthogonal to each other (i.e.
>> state 1 is perpendicular to states 2,3, 4 etc.)  It's like the coefficients are off
>> by a scale factor.   It seems too large to be a rounding error.
> 
> Can you tell us which procedure you followed to compute these magnitudes, for which 
> system, ...? Remember that with USPP the famous S overlap matrix should be taken into
> account!
> 
> And please supply your affiliation, thanks.
> 
> 
> GS
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum


-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4434 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100215/28dcc36b/attachment.bin 

From baris.malcioglu at gmail.com  Mon Feb 15 17:48:37 2010
From: baris.malcioglu at gmail.com (O. Baris Malcioglu)
Date: Mon, 15 Feb 2010 17:48:37 +0100
Subject: [Pw_forum] wave function coefficients
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE632@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE62F@MAIL3.AD.Brown.Edu> 
	<4B7954D3.5010300@democritos.it>
	<88AB91877455CD49A9A771B5F3BCEB76062EE632@MAIL3.AD.Brown.Edu>
Message-ID: <ab42ba5f1002150848vd410271q1a811244fd4b057a@mail.gmail.com>

Dear Priya,

If you are using an Ultrasoft pp, you have to calculate <psi|S|psi>
reading the corresponding projectors from the pseudopotential file.

For example, in an ultrasoft PP file, you will see that the radial
part of these projectors (multiplied by r) is stored in a dedicated
card (the PP files are ascii files, you can view them by normal text
editors)

First you have to put them in an "useful form" (dictated by your
needs) of course.

You can have a look at the init_us_1 init_us_2 calbec and spsi
subroutines in PWSCF to have a pointer on how this is done.

Also, having a look inside the post processing tools of pwscf may
provide you with a crash-on course to the matter.

Best,
OBM

2010/2/15 Johari, Priya <Priya_Johari at brown.edu>:
>
> Where is overlap matrix, S, gets stored. Can we get them in output?
>
> PJ
>
> -----Original Message-----
> From: pw_forum-bounces at pwscf.org on behalf of Paolo Giannozzi
> Sent: Mon 2/15/2010 9:06 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] wave function coefficients
>
> Johari, Priya wrote:
>
>> It seems that the wavefunction coefficients are not normalized
>
> sure they are. For US PP and PAW, <\psi|S|\psi> is normalized
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From dmitry at korotin.name  Mon Feb 15 19:03:52 2010
From: dmitry at korotin.name (Dmitry Korotin)
Date: Mon, 15 Feb 2010 23:03:52 +0500
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <7234ba151002150132kb2f82f7v9fcced67d9ba23aa@mail.gmail.com>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
	<166cd7c61002150110y6707eb49v2d59710d76b263d6@mail.gmail.com>
	<7234ba151002150132kb2f82f7v9fcced67d9ba23aa@mail.gmail.com>
Message-ID: <166cd7c61002151003k32718c7cl45c9b5453f9732f6@mail.gmail.com>

Dear Gianluca,

> i need U and J for a DMFT (homemade) code.
> this is the reason i would prefer to calculate U and J via Wannier
> formalism.
> Wannier functions i have calculated including d and p states/bands in order
> to have more localized states and i can have eigenvalues for self-consistent
> unperturbed (alpha=0) and perturbed (alpha finite) runs.
> i don`t understand if U and J calculated via derivates of eigenvalues
> respect occupancies of this two runs are correct.
> what is your opinion?

To calculate U via Wannier formalism one should perturb Wannier states
(please take a look on Eq. 26 of http://xxx.lanl.gov/pdf/0801.3500).
Usage of Hubbard_alpha perturbes d-states of correlated atom instead.
Moreover one needs to subtract the amount of "contrained potential"
from Wannier-function energy to compensate the influence of
perturbation.

The calculation described in http://xxx.lanl.gov/pdf/0801.3500 (The
European Physical Journal B 65 1 (2008) 91-98) was performed with
modified QE code and I am ready to provide it to you (please, email me
directly in that case - there is no any manual, so you will have to
ask me questions)

Actually, if WF were constructed for p- and d-states there is only
slightly difference between d-Wannier and d-atomic states - so you can
use traditional QE procedure for U and J calculation.

> i have the feeling that i should take care to extrapolate for different
> sizes of my system in what i`m doing.

It depends on compound under consideration, but in general - yes, you should.

Best regards,
Dmitry Korotin

Ph. D. Student,
Institute of Metal Physics
S. Kovalevskaya, 18
620041 Ekaterinburg GSP-170
Russia

email: dmitry at korotin.name

From vtmtrinh at caltech.edu  Tue Feb 16 00:04:11 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Mon, 15 Feb 2010 15:04:11 -0800 (PST)
Subject: [Pw_forum] vc-relax versus scf calculations on  various cells
In-Reply-To: <4B77D8E1.9050509@sissa.it>
References: <49940.66.215.89.65.1266024817.squirrel@webmail.caltech.edu>
	<4B7658A0.4000302@sissa.it>
	<50393.66.215.89.65.1266128455.squirrel@webmail.caltech.edu>
	<4B77D8E1.9050509@sissa.it>
Message-ID: <49644.66.215.89.65.1266275051.squirrel@webmail.caltech.edu>

Dear Stefano,

Thank you very much for your help.

Trinh

> Dear  Trinh,
> considering that the bulk modulus of silicon is about 1 Mbar (1000 Kbar)
> a convergence error in the calculated pressure of about 3 Kbar implies
> an error in the volume of about 0.3 % which mean 0.1 % for the lattice
> parameter which is what you have and is usually considered a good
> accuracy. Other factors like XC functional and fitting procedure give
> larger variations
> If you want a convergence accuracy better that 0.1 % you need to
> converge the pressure below a fraction of  Kbar.
>
> stefano
>
> PS: as for the difference between the stress calculated by vc-relax at
> the end of the relaxation and an scf calculation done at the converged
> structure this is due to the fact that during vc-relax the calculation
> is performed at fixed number of plane waves so that the two calculations
> are not done with the same basis.
>
>
>
>
> vtmtrinh at caltech.edu wrote:
>> Dear Stefano,
>>
>> I have read the link you show.  Thank you very much.  I actually used
>> high
>> Ecut (35Ry).  The results I sent in the previous email are for
>> Ecut-35Ry.
>> Let me check everything again to see if I made any mistake.
>>
>> Best,
>>
>> Trinh
>>
>>
>>> Dear Trinh Vo,
>>>      this has been explained a number of times in this forum.
>>>      The way stress is calculated assumes that the number on plane
>>> waves  does not change  during the deformation.
>>>      This is NOT what you are doing when calculating energy vs alat
>>> curves at fixed CUTOFF ... which explains the difference between the
>>> two
>>> results.
>>>      Stress converges slowly with cutoff. To be reliable calculations
>>> involving stress should use higher cutoff than usual.
>>>
>>>      Have a look at the attached slides that try to clarify the issue.
>>>      These were presented in a Summer School in Santa Barbara in 2009
>>> whose material can be accessed at
>>>      http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>>>
>>>   best
>>>    stefano
>>>
>>> vtmtrinh at caltech.edu wrote:
>>>
>>>> Dear All,
>>>>
>>>> I am running a test calculation on a cell with 64 Si atoms.  I first
>>>> run
>>>> a
>>>> series of scf calculations of different cell sizes (the atoms position
>>>> coordinates are also generated accordingly with cell dimensions by my
>>>> code).  I got the following results:
>>>>
>>>> a (A)             Total E(Ry)
>>>> 10.775	        -508.1653034
>>>> 10.770	        -508.1653391
>>>> 10.76932	-508.1653368
>>>> 10.765	        -508.1653067
>>>> 10.76	        -508.1652012
>>>>
>>>> From the above results, it looks like to me I would have a min E close
>>>> to/at a=10.77A (plotting E vs a give me a nice parabola curve).  I
>>>> then
>>>> rerun the structure at min E (i.e. a=10.77) using vc-relax.  I
>>>> obtained
>>>> the following:
>>>>
>>>> CELL_PARAMETERS (alat)
>>>>    1.000000000   0.000000000   0.000000000
>>>>    0.000000000   1.000000000   0.000000000
>>>>    0.000000000   0.000000000   1.000000000
>>>>
>>>>
>>>> alat = 20.3289 au (or 10.75760138 A),  E=-508.1650690 Ry
>>>>
>>>> Comparing to the results by scf calculations, I see the result from
>>>> vc-relax and scf calculations are not consistent at all.  I thought
>>>> they
>>>> should. However, the total stress computed for the scf calculation at
>>>> min
>>>> energy is still large (P = -3.36 kbar), while the stress calculated by
>>>> the
>>>> vc relax is small  P = -0.04 kbar.  I also noted that the cell size at
>>>> which the system has a min stress (i.e. almost zero stress) given by
>>>> scf
>>>> calculations does not coincide with the cell size at which the the
>>>> system
>>>> has a minimum energy (min of the parabola).  I thought that at the
>>>> optimized cell size, both stress and energy have to be minimum. I
>>>> don't
>>>> understand why there is such a difference.  Am I wrong in the way I
>>>> was
>>>> doing?
>>>>
>>>> Thank you very much,
>>>>
>>>> Trinh Vo
>>>> JPL/Caltech
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>>
>>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From maaaxim at yahoo.com  Tue Feb 16 06:56:49 2010
From: maaaxim at yahoo.com (=?koi8-r?B?7cHL08nNIOnXwc7P1w==?=)
Date: Mon, 15 Feb 2010 21:56:49 -0800 (PST)
Subject: [Pw_forum] questions about lda+u calculation
Message-ID: <295937.85082.qm@web56407.mail.re3.yahoo.com>

Dear PW-users,
I have question about calculating the response matrice in lda+u calculation. At the tutorial with examples at page http://media.quantum-espresso.org/santa_barbara_2009_07/index.php is used input file to calculate the matrice. In this input file you need file containing the atomic positions and the vectors of the unit cell plus number of unit cells in each direction to construct the supercell. As I understand response matrice is resiprocal matrix of matrix containing dn/dalfa derivatives. So, why does author include atomic positions in his program? 
In the case when there are more than two Fe atoms in FeO unit cell (let's say 8) is it correct to make perturbation only for one Fe atom? Or should I make perturbation for 8 Fe atoms and calculate 8x8 matrix?
Thanks in advance,
Maxim Ivanov







      ________________________________________________________
?? ??? ? Yahoo!? 
????????? ??????????? ? ??????????. Yahoo! ?????! http://ru.mail.yahoo.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100215/28a56c08/attachment-0001.htm 

From gianluca.giovannetti at gmail.com  Tue Feb 16 07:23:40 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Tue, 16 Feb 2010 07:23:40 +0100
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <4B78A737.4010303@umn.edu>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
	<4B78A737.4010303@umn.edu>
Message-ID: <7234ba151002152223l3db0b4e3m6913c38a93d7d5f6@mail.gmail.com>

Dear Matteo,

thank you for the link.
now it is fine.
i can calculate U with your scheme. :-)

what about J ?

cheers,

Gianluca

On Mon, Feb 15, 2010 at 2:45 AM, Matteo Cococcioni <matteo at umn.edu> wrote:

>
> Dear Gianluca,
>
> here is the link to a tutorial on how to compute the U:
>
> http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>
> This method uses the atomic occupations defined as in the PRB '05 paper
> you refer to in your email.
>
> For sure one could use Wannier functions ainstead of atomic orbitals.
> HoweverI have no direct experience with that
> so I cannot tell you how to do this in practice.
>
> regards,
>
> Matteo
>
> Gianluca Giovannetti wrote:
>
> > Dear All,
> >
> > i would like to calculate the U and J for a given material Fe based.
> > I can do LDA+U calculations without problems is such system using PW.
> >
> > The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to
> > calculate the parameter U.
> > i have however troubles in setting the input files to do the
> calculations.
> > could some examples be provided?
> >
> > I have also another question.
> >
> > In the current distribution of PW in the directory PP there is a file
> > wannier_ham.f90.
> > I believe it is referring to the paper:
> >
> > http://xxx.lanl.gov/pdf/0801.3500
> >
> > The subroutines are reading wfs and eigenvalues of a given
> > self-consistent calculation and they calculate the Hamiltonian in
> > Wannier basis set.
> > This gives the possibility to calculate on-site energy of given d states.
> > If now we change the occupancy at a given site by the flag
> > Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis
> > set for such self-consistent calculation, the variation of eigenvalues
> > respect to the occupations should give the U and J parameters.
> > Is this correct?
> > Is this the procedure used in the mentioned paper?
> >
> > thank you.
> >
> > cheers,
> >
> > Gianluca
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> --
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056    Fax +1 612 626 7246
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/070f7470/attachment.htm 

From siyouber at yahoo.fr  Tue Feb 16 11:31:57 2010
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Tue, 16 Feb 2010 10:31:57 +0000 (GMT)
Subject: [Pw_forum] Fw : Help on ev.x procedures!!!
In-Reply-To: <4B795F04.3080902@democritos.it>
Message-ID: <469666.28057.qm@web26507.mail.ukl.yahoo.com>

Dear Paolo,

Thanks very much for your help. But this does'nt solve my problem. I know there are

-Murnagham EOS
-Second order Birch-Murnagham EOS
-Third order Birch-Murnagham EOS

Please I would like you to have a look at the ev. f90 file in pwtools folder and from the way the EOS are? written, to identify the meaning of the following EOS in this file:

-Birch 1
-Birch 2

Do they mean:

-Second order Birch-Murnagham 
-Third order Birch-Murnagham? ?

In which case we should not lead to a value of B' for second order(usally equal to 4 for this EOS).

Does the Murnagham in this file has the same meaning as in the page 
?http://en.wikipedia.org/wiki/Birch?Murnaghan_equation_of_state? ?


Your answer is of great help for me. Thanks in advance.

*******************************
Bertrand SITAMTZE YOUMBI
Laboratory of material sciences
Department of Physics
University of Yaound? I-Cameroon
*****************************

--- En date de?: Lun 15.2.10, Paolo Giannozzi <giannozz at democritos.it> a ?crit?:

De: Paolo Giannozzi <giannozz at democritos.it>
Objet: Re: [Pw_forum] Fw : Help on ev.x procedures!!!
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Lundi 15 f?vrier 2010, 15h49

Bertrand SITAMTZE wrote:

>? Please can somebody help in giving the four EOS use in this file?

most of what you need is here:
???http://en.wikipedia.org/wiki/Birch?Murnaghan_equation_of_state

> What is the unit of the fitting pressure in this file?

I think it is KBar

> Is it correct to have negative pressure?

for expanded systems (V > V_0), it is

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/72205184/attachment.htm 

From physik.shyam at gmail.com  Tue Feb 16 12:27:06 2010
From: physik.shyam at gmail.com (Shyam Khambholja)
Date: Tue, 16 Feb 2010 16:57:06 +0530
Subject: [Pw_forum] convergence not achieved
Message-ID: <9b382fa71002160327u50cda202s954bf3b4956ade4e@mail.gmail.com>

Dear all,
            I am doing total energy calculation for a system having two
atoms per unit cell. When doing it I am getting converged total energies
upto lattice constant a=7 bohr. When doing calculation for higher values of
a=8 bohr, I am getting following message.

convergence not achieved.
end of calculation.

and as a result, i am not getting value of total energy.
so, help me

thanks in advance


-- 
Shyam G Khambholja
Reseach student,
Depratment of Physics,
Sardar Patel University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/d4343f1d/attachment.htm 

From carlo.nervi at unito.it  Tue Feb 16 12:34:07 2010
From: carlo.nervi at unito.it (Carlo Nervi)
Date: Tue, 16 Feb 2010 12:34:07 +0100
Subject: [Pw_forum] huge memory usage in ibrav=1
Message-ID: <4B7A82AF.30409@unito.it>

Dear QE community,
I recently tried to run a simple calculation using a large supercell 
with ibrav=1. The cell contains 13 atoms.
pw.x runs, but consumes a huge amount of memory (in the example below 
more than 400 Mb of ram for each pw.x process). If I set A = 50.0 it 
consumes more than 1Gb of RAM for each process, and of course having 8 
cPU and 8 Gb of RAM the calculation continously swap with the disk...
Perhaps I'm doing something wrong, but I cannot find the reason.

The data are derived from an analogue calculation where 104 atoms were 
present in the cell for a real periodic calculation. This optimization 
runs without any problem.

I'm using QE 4.1.2. I would appreciate any suggestion.
Thanks,
	Carlo

---------

  &CONTROL
                        title = 'Barb_gas2' ,
                  calculation = 'relax' ,
                 restart_mode = 'from_scratch' ,
                       outdir = './' ,
                   pseudo_dir = '../PP/' ,
                       prefix = 'Barb_gas2' ,
                      disk_io = 'default' ,
                    verbosity = 'default' ,
                etot_conv_thr = 1e-4 ,
                forc_conv_thr = 1e-3 ,
                        nstep = 256 ,
                       iprint = 1,
                      tstress = .true. ,
                      tprnfor = .true. ,
  /
  &SYSTEM
                        ibrav = 1,
                            A = 10.0 ,
                            B = 10.0 ,
                            C = 10.0 ,
                        cosAB = 0.0d0 ,
                        cosAC = 0.0 ,
                        cosBC = 0.0d0 ,
                          nat = 13,
                         ntyp = 4,
                      ecutwfc = 120 ,
                        nosym = .true. ,
  /
  &ELECTRONS
             electron_maxstep = 256,
                     conv_thr = 1.0D-6 ,
                  startingpot = 'atomic' ,
                  startingwfc = 'atomic' ,
                  mixing_mode = 'plain' ,
                  mixing_beta = 0.7D0 ,
                  mixing_ndim = 8,
              diagonalization = 'david' ,
  /
  &IONS
                 ion_dynamics = 'bfgs' ,
  /
ATOMIC_SPECIES
     H    1.00794  H.pbe-tm-gipaw.UPF
     O   15.99940  O.pbe-tm-gipaw.UPF
     C   12.01070  C.pbe-tm-gipaw.UPF
     N   14.00674  N.pbe-tm-gipaw.UPF
ATOMIC_POSITIONS (angstrom)
  O                  4.54996963    4.16012233    3.24841463
  O                  4.27040451    8.61116200    3.94060959
  O                  1.70010607    5.59594564    6.44124884
  N                  3.13203364    4.88891811    4.86017069
  N                  4.41614536    6.39243688    3.61722930
  C                  4.06455509    5.08156078    3.87216675
  C                  3.99019119    7.48412061    4.31476378
  C                  3.26108613    7.19962350    5.59032474
  C                  2.60656705    5.86093941    5.67109699
  H                  2.86290309    4.11746664    4.98744525
  H                  4.99506469    6.53336424    2.97784697
  H                  3.91898313    7.20780232    6.28834462
  H                  2.63762500    7.85329996    5.80293441
K_POINTS automatic
   1 1 1   1 1 1


-- 
------------------------------------------------------
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
http://lem.ch.unito.it/

From giovanni.cantele at na.infn.it  Tue Feb 16 12:39:45 2010
From: giovanni.cantele at na.infn.it (Giovanni Cantele)
Date: Tue, 16 Feb 2010 12:39:45 +0100
Subject: [Pw_forum] convergence not achieved
In-Reply-To: <9b382fa71002160327u50cda202s954bf3b4956ade4e@mail.gmail.com>
References: <9b382fa71002160327u50cda202s954bf3b4956ade4e@mail.gmail.com>
Message-ID: <FB3BD2A6-8B79-4E2F-B3C2-E9C02FD1071A@na.infn.it>


On Feb 16, 2010, at 12:27 PM, Shyam Khambholja wrote:

> Dear all,
>             I am doing total energy calculation for a system having two atoms per unit cell. When doing it I am getting converged total energies upto lattice constant a=7 bohr. When doing calculation for higher values of a=8 bohr, I am getting following message.
>  
> convergence not achieved.
> end of calculation. 
>  
> and as a result, i am not getting value of total energy.
> so, help me
>  
> thanks in advance
> 
> 
> -- 
> Shyam G Khambholja
> Reseach student,
> Depratment of Physics,
> Sardar Patel University
> 


Convergence related issues might be found here:
http://www.quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions#Self-consistency_is_slow_or_does_not_converge_at_all

Also, please explore the user forum, I think there should be lots of convergence-related posts!

What kind of system/crystal/whatever are you calculating? Usually scf is not expected to converge for ANY input file. Your input structure should be physically meaningful.

Why do you change the "lattice constant" by a large amount? This might be useful if you are considering an "isolated" molecule and want to check convergence with
respect to the vacuum space separating the periodic replica (in this case I would say 7 bohr is too small), but if you are trying to optimize the unit cell of some crystal,
usually you explore the total energy vs lattice constant by varying the latter by small amounts (your Delta a = 1 bohr means 14%!!!!).

Giovanni

--

Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: giovanni.cantele at cnr.it
              giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it
Skype contact: giocan74

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/63fc27b4/attachment.htm 

From lataprem29 at gmail.com  Tue Feb 16 12:45:16 2010
From: lataprem29 at gmail.com (premlata pandit)
Date: Tue, 16 Feb 2010 17:15:16 +0530
Subject: [Pw_forum] question charge density plot
Message-ID: <6f289441002160345l2f422596n26836e6f9f9a3d7e@mail.gmail.com>

Dear all,

i have tried to calculate the charge density plot for Mg2Si as mentioned in
example05.
this is a input of pp.x

&inputpp
    prefix  = 'mg2si'
    outdir = './OUT'
   filplot = 'mg2sicharge'
    plot_num= 0
 /
 &plot
    nfile = 1
    filepp(1) = 'mg2sicharge'
    weight(1) = 1.0
    iflag = 2
    output_format = 2
    fileout = 'mg2si.rho2.dat'
  e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
  e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
   nx=56, ny=40
 /

but i am little confused about *nfile = the no of input files*. from above
input the charge density plot is shown in fig1
but if i change input
&plot
    nfile = 2
    filepp(2) = 'mg2sicharge'
    weight(2) = 2.0
the charge density plot shown in fig2.

please see the attached figures and
give me valuable suggestions,  which plot is right.

-- 
With Regards and Thanks
Premlata Pandit
Ph.d. Student
Barkatullah University
Bhopal 462 026  (M.P)
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/3723eb4b/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mg2si-fig1.pdf
Type: application/pdf
Size: 63158 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100216/3723eb4b/attachment-0002.pdf 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mg2si.fig2.pdf
Type: application/pdf
Size: 68637 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100216/3723eb4b/attachment-0003.pdf 

From paulatto at sissa.it  Tue Feb 16 12:45:07 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Tue, 16 Feb 2010 12:45:07 +0100
Subject: [Pw_forum] huge memory usage in ibrav=1
In-Reply-To: <4B7A82AF.30409@unito.it>
References: <4B7A82AF.30409@unito.it>
Message-ID: <op.u77xlhvya8x26q@vanoxite.impmc.jussieu.fr>

On Tue, 16 Feb 2010 12:34:07 +0100, Carlo Nervi <carlo.nervi at unito.it>  
wrote:
> I recently tried to run a simple calculation using a large supercell
> with ibrav=1. The cell contains 13 atoms.
> pw.x runs, but consumes a huge amount of memory (in the example below
> more than 400 Mb of ram for each pw.x process). If I set A = 50.0 it
> consumes more than 1Gb of RAM for each process, and of course having 8
> cPU and 8 Gb of RAM the calculation continously swap with the disk...
> Perhaps I'm doing something wrong, but I cannot find the reason.

Dear Carlo,
the simple-cubic lattice (ibrav=1) is the biggest of them all for constant  
value of alat; furthermore the memory footprint also depends on the  
cutoff, which in your case is very high. If your calculation is well  
converged with only one k-point, you can save half the memory by setting
  K_POINT gamma
which will use arrays of type real, instead of complex, for the  
wavefunctions. Note that this choice is equivalent to
  K_POINTS automatic
   1 1 1   0 0 0
but the latter does not use the Gamma-point specific memory-saving tricks.  
On the other hand it is *not* equivalent to
  K_POINTS automatic
   1 1 1   1 1 1
which is normally more converged.

Finally, I haven't specified the parallelization paradigm you are using;  
please not that memory is *not* distributed among pools. If your situation  
is really critical you may wish to use only 4 or even 2 process together  
with openmp (thread-based parallelization) which should ensure a better  
memory scalability. I think this option is only available in the CVS  
version of QE.

best regards

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From giovanni.cantele at na.infn.it  Tue Feb 16 12:50:40 2010
From: giovanni.cantele at na.infn.it (Giovanni Cantele)
Date: Tue, 16 Feb 2010 12:50:40 +0100
Subject: [Pw_forum] question charge density plot
In-Reply-To: <6f289441002160345l2f422596n26836e6f9f9a3d7e@mail.gmail.com>
References: <6f289441002160345l2f422596n26836e6f9f9a3d7e@mail.gmail.com>
Message-ID: <E14DD854-3EAB-46EB-9A84-E6F60F80CEF7@na.infn.it>


On Feb 16, 2010, at 12:45 PM, premlata pandit wrote:

> Dear all, 
> 
> i have tried to calculate the charge density plot for Mg2Si as mentioned in example05.
> 
> this is a input of pp.x 
>  
> &inputpp
>     prefix  = 'mg2si'
>     outdir = './OUT'
>    filplot = 'mg2sicharge'
>     plot_num= 0
>  /
>  &plot
>     nfile = 1
>     filepp(1) = 'mg2sicharge'
>     weight(1) = 1.0
>     iflag = 2
>     output_format = 2
>     fileout = 'mg2si.rho2.dat'
>   e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
>   e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
>    nx=56, ny=40
>  /
>                                  
> but i am little confused about nfile = the no of input files. from above input the charge density plot is shown in fig1 
> but if i change input 
> &plot
>     nfile = 2
>     filepp(2) = 'mg2sicharge'
>     weight(2) = 2.0
> the charge density plot shown in fig2.
> please see the attached figures and   
> give me valuable suggestions,  which plot is right.
> 
> -- 
> With Regards and Thanks
> Premlata Pandit 
> Ph.d. Student 
> Barkatullah University 
> Bhopal 462 026  (M.P) 
> India
> 


If you want just to plot some charge density file, you must specify nfile=1, filepp(1)=name_of_file_to_plot

nfile>1 is used if you want to plot a linear combination of different files

From Doc/INPUT_PP.txt : 
+--------------------------------------------------------------------
      Variable:       weight(i), i=1,nfile

      Type:           REAL
      Default:        weight(1)=1.0
      Description:    weighing factors: assuming that rho(i) is the quantity
                      read from filepp(i), the quantity that will be plotted is:
                      weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3)+...
      +--------------------------------------------------------------------


giovanni

--

Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: giovanni.cantele at cnr.it
              giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it
Skype contact: giocan74

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/b7e07f17/attachment.htm 

From georgemanyali at gmail.com  Tue Feb 16 13:33:21 2010
From: georgemanyali at gmail.com (george manyali)
Date: Tue, 16 Feb 2010 00:33:21 -1200
Subject: [Pw_forum] Pw_forum Digest, Vol 32, Issue 31
In-Reply-To: <mailman.144.1266320721.15525.pw_forum@pwscf.org>
References: <mailman.144.1266320721.15525.pw_forum@pwscf.org>
Message-ID: <6e8684111002160433t4fd6f247o2290a8660ecc60d5@mail.gmail.com>

>
> Dear all,
>            I am doing total energy calculation for a system having two
> atoms per unit cell. When doing it I am getting converged total energies
> upto lattice constant a=7 bohr. When doing calculation for higher values of
> a=8 bohr, I am getting following message.
>
> convergence not achieved.
> end of calculation.
>
> and as a result, i am not getting value of total energy.
> so, help me
>
> thanks in advance


Dear Shyam,
there are several reasons as to why your system is not converging so try the
following :increase the number of iterations(default value is 100)  and use
a small value of mixing beta(default is 0.7)
hope that helps!
George Manyali
Physics Department
Moi University
Chepkoilel Campus

>
> ------------------------------
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/200dd117/attachment.htm 

From giannozz at democritos.it  Tue Feb 16 14:02:50 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 16 Feb 2010 14:02:50 +0100
Subject: [Pw_forum] huge memory usage in ibrav=1
In-Reply-To: <4B7A82AF.30409@unito.it>
References: <4B7A82AF.30409@unito.it>
Message-ID: <4B7A977A.7030201@democritos.it>

The code prints the size of more relevant arrays. This
will give you an idea of how much memory you need

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at democritos.it  Tue Feb 16 14:03:58 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 16 Feb 2010 14:03:58 +0100
Subject: [Pw_forum] Fw : Help on ev.x procedures!!!
In-Reply-To: <469666.28057.qm@web26507.mail.ukl.yahoo.com>
References: <469666.28057.qm@web26507.mail.ukl.yahoo.com>
Message-ID: <4B7A97BE.8030900@democritos.it>

Bertrand SITAMTZE wrote:

> But this doesn't solve my problem.

you solve your problems, I solve mine.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From siyouber at yahoo.fr  Tue Feb 16 15:00:36 2010
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Tue, 16 Feb 2010 14:00:36 +0000 (GMT)
Subject: [Pw_forum] Fw : Help on ev.x procedures!!!
In-Reply-To: <4B7A97BE.8030900@democritos.it>
Message-ID: <486769.54510.qm@web26504.mail.ukl.yahoo.com>

Dear Paolo,

Sorry, I aim was not to get you angry. I just wanted explainations if possible.

I apologize for what happened.


Nice day


*************************
Bertrand SITAMTZE YOUMBI
Laboratory of Material Sciences
Department of Physics
University of Yaound? I-Cameroon
******************************

--- En date de?: Mar 16.2.10, Paolo Giannozzi <giannozz at democritos.it> a ?crit?:

De: Paolo Giannozzi <giannozz at democritos.it>
Objet: Re: [Pw_forum] Fw : Help on ev.x procedures!!!
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Mardi 16 f?vrier 2010, 14h03

Bertrand SITAMTZE wrote:

> But this doesn't solve my problem.

you solve your problems, I solve mine.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/a8b513b1/attachment.htm 

From gianluca.giovannetti at gmail.com  Tue Feb 16 15:51:42 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Tue, 16 Feb 2010 15:51:42 +0100
Subject: [Pw_forum] questions about lda+u calculation
In-Reply-To: <295937.85082.qm@web56407.mail.re3.yahoo.com>
References: <295937.85082.qm@web56407.mail.re3.yahoo.com>
Message-ID: <7234ba151002160651y6ec26c2erfef577d477651ade@mail.gmail.com>

Dear Ivanov,

if you have a look to the file resp_mat.f90 you can check the reason to have
atomic positions read from file.
there are needed to calculate the matrix elements of chi and chi0.

atomic positions are given in fractional coordinates (direct lattice).
what about primitive vectors?

if you are considering a FeO unit cell with 8 ions you can perturb only one
Fe site (you don`t need to look at occupancies on O sites) if  all the other
Fe are equivalent to this one.
one have to perturb once all the ions which are not equivalent.

cheers,

Gianluca

2010/2/16 ?????? ?????? <maaaxim at yahoo.com>

> Dear PW-users,
> I have question about calculating the response matrice in lda+u
> calculation. At the tutorial with examples at pagehttp://media.quantum-espresso.org/santa_barbara_2009_07/index.phpis used input file to calculate the matrice. In this input file you need
> file containing the atomic positions and the vectors of the unit cell plus
> number of unit cells in each direction to construct the supercell. As I
> understand response matrice is resiprocal matrix of matrix containing
> dn/dalfa derivatives. So, why does author include atomic positions in his
> program?
> In the case when there are more than two Fe atoms in FeO unit cell (let's
> say 8) is it correct to make perturbation only for one Fe atom? Or should I
> make perturbation for 8 Fe atoms and calculate 8x8 matrix?
> Thanks in advance,
> Maxim Ivanov
>
>
>
>
>
> ------------------------------
>
> ?? ??? ? Yahoo!? ????????? ??????????? ? ??????????. Yahoo! ?????<http://ru.mail.yahoo.com>
> !
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/4a305f7e/attachment-0001.htm 

From cjobrien at unity.ncsu.edu  Tue Feb 16 16:16:10 2010
From: cjobrien at unity.ncsu.edu (Christopher O'Brien)
Date: Tue, 16 Feb 2010 10:16:10 -0500
Subject: [Pw_forum] Tests and examples failing at symmetry analysis (bands.x)
Message-ID: <B24EABF4-742F-486A-BCB9-F6BFCE0ECB68@unity.ncsu.edu>

To all,
I am trying to start work with Quantum Espresso (www.quantum_espresso.org) on my MacBook Pro (running 10.6.2 with 64-bit kernel extensions enabled) using 2GB of ram and an Intel Core2 Duo. Keep in mind that I am not really an expert and I have a very bad track record in compiling applications.

I received no errors when compiling the latest versions of FFTW, openmpi, and lapack (which were found by QE's configure program). I ran the basic Openmpi tests included with the distribution, and found no problems. I have modified my path to use the MPI compiler wrappers that I compiled, as Mac's built in openmpi does not have F90/F77 support.

Someone reported a similar problem to the error reported below on this forum (http://www.open-mpi.org/community/lists/users/2008/08/6348.php) but it may or not be relevant. The problem does not seem to be in 'bands.x' exclusively (it also occurs in the barry2 test), but libSystem.B.dylib always seems to be in the middle of things.

Configure also gives an interesting message, but I don't know if it's related:
checking for dummy main to link with Fortran libraries... rm: conftest.dSYM: is a directory
none

The error message resulting from "example01" follows:
running the symmetry analysis for Si bands...[schrodingersdog:00322] *** Process received signal ***
[schrodingersdog:00322] Signal: Segmentation fault (11)
[schrodingersdog:00322] Signal code: Address not mapped (1)
[schrodingersdog:00322] Failing at address: 0x698d3230
[schrodingersdog:00322] [ 0] 2   libSystem.B.dylib                   0x00007fff87248eaa _sigtramp + 26
[schrodingersdog:00322] [ 1] 3   ???                                 0x00000001013fc080 0x0 + 4315922560
[schrodingersdog:00322] [ 2] 4   bands.x                             0x000000010003d3ed sym_band_ + 7597
[schrodingersdog:00322] [ 3] 5   bands.x                             0x00000001000014f5 MAIN__ + 1317
[schrodingersdog:00322] [ 4] 6   bands.x                             0x0000000100001a01 main + 33
[schrodingersdog:00322] [ 5] 7   bands.x                             0x0000000100000fa4 start + 52
[schrodingersdog:00322] [ 6] 8   ???                                 0x0000000000000001 0x0 + 1
[schrodingersdog:00322] *** End of error message ***
./run_example: line 77:   322 Segmentation fault      $BANDS_COMMAND < si.bands.in > si.bands.out
done
cleaning /Users/ChrisOBrien/tmp... done

Thanks in advance,
Chris

======================================
Christopher J. O'Brien
cjobrien at ncsu.edu
http://www4.ncsu.edu/~cjobrien/index.html
See what I'm citing at http://www.citeulike.org/cjo123

Graduate Research Assistant
Computational Materials Group
Department of Materials Science & Engineering
North Carolina State University
__________________________________________________________________
Please send all attachments in PDF, HTML, RTF, TXT, ODF, DVI or PS. 

For Word documents: Please use the 'Save as PDF' option before sending.
===================================================================

From giannozz at democritos.it  Tue Feb 16 16:39:47 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 16 Feb 2010 16:39:47 +0100
Subject: [Pw_forum] Tests and examples failing at symmetry analysis
	(bands.x)
In-Reply-To: <B24EABF4-742F-486A-BCB9-F6BFCE0ECB68@unity.ncsu.edu>
References: <B24EABF4-742F-486A-BCB9-F6BFCE0ECB68@unity.ncsu.edu>
Message-ID: <4B7ABC43.4040202@democritos.it>

One or a few executables failing in the provided tests and
examples, with all others working, may mean two things:
1) there is something not clean in the code (e.g. an unitialized
variable, or a nonstandard construct), or
2) your compiler doesn't compile properly.
Unless you have evidence of the opposite, I vote for 2)

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at democritos.it  Tue Feb 16 16:43:33 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 16 Feb 2010 16:43:33 +0100
Subject: [Pw_forum] Tests and examples failing at symmetry analysis
	(bands.x)
In-Reply-To: <B24EABF4-742F-486A-BCB9-F6BFCE0ECB68@unity.ncsu.edu>
References: <B24EABF4-742F-486A-BCB9-F6BFCE0ECB68@unity.ncsu.edu>
Message-ID: <4B7ABD25.7040509@democritos.it>

...I forgot this one:
3) a library has a problem. On my old Mac the meta-GGA
test fails for mysterious reasons. It works if I use the
compiled lapack instead of system-provided atlas.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From cjobrien at unity.ncsu.edu  Tue Feb 16 19:30:19 2010
From: cjobrien at unity.ncsu.edu (Christopher O'Brien)
Date: Tue, 16 Feb 2010 13:30:19 -0500
Subject: [Pw_forum] Tests and examples failing at symmetry analysis
	(bands.x)
In-Reply-To: <4B7ABD25.7040509@democritos.it>
References: <B24EABF4-742F-486A-BCB9-F6BFCE0ECB68@unity.ncsu.edu>
	<4B7ABD25.7040509@democritos.it>
Message-ID: <1D3198E3-081E-4D65-961D-77AB5D5EFE51@unity.ncsu.edu>

Thanks for your quick response, 
I did some of my own research the other day and came to a similar conclusion as #3. However, I'm stumped as to how to get QE to use the internal libraries. I used 'otool -L' to determine the libraries used by bands.x and found that it is still relying on system libs. I could recompile them in my '/usr/local/' (where QE and everything else lives) but I think it would be safer to use the built-in ones. The libraries that 'bands.x' depends on are shown below:
	/System/Library/Frameworks/Accelerate.framework/Versions/A/Frameworks/vecLib.framework/Versions/A/libLAPACK.dylib (compatibility version 1.0.0, current version 219.0.0)
	/System/Library/Frameworks/Accelerate.framework/Versions/A/Frameworks/vecLib.framework/Versions/A/libBLAS.dylib (compatibility version 1.0.0, current version 219.0.0)
	/usr/local/lib/libmpi_f77.0.dylib (compatibility version 1.0.0, current version 1.0.0)
	/usr/local/lib/libmpi.0.dylib (compatibility version 1.0.0, current version 1.1.0)
	/usr/local/lib/libopen-rte.0.dylib (compatibility version 1.0.0, current version 1.0.0)
	/usr/local/lib/libopen-pal.0.dylib (compatibility version 1.0.0, current version 1.0.0)
	/usr/lib/libutil.dylib (compatibility version 1.0.0, current version 1.0.0)
	/usr/local/lib/libgfortran.3.dylib (compatibility version 4.0.0, current version 4.0.0)
	/usr/local/lib/libgcc_s.1.dylib (compatibility version 1.0.0, current version 1.0.0)
	/usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current version 125.0.0)

 I mangled the make.sys file, which resulted from running configure, to explicitly set the BLAS_LIBS to "-L../flibs -lblas" and LAPACK_LIBS to "-L../flibs -llapack" to no avail. I already have a woking openMPI and FFTW (both of which are found by configure). I have also tried to set BLAS_LIBS="" and LAPACK_LIBS="" in the make.sys and as an argument to configure. I just can't get configure from working so well! Is there anyway to override this feature so that I can use the internal libraries?

Thanks,
Chris 

===================================================================
Christopher J. O'Brien
cjobrien at ncsu.edu
http://www4.ncsu.edu/~cjobrien/index.html
See what I'm citing at http://www.citeulike.org/cjo123

Graduate Research Assistant
Computational Materials Group
Department of Materials Science & Engineering
North Carolina State University
__________________________________________________________________
Please send all attachments in PDF, HTML, RTF, TXT, ODF, DVI or PS. 

For Word documents: Please use the 'Save as PDF' option before sending.
===================================================================

On Feb 16, 2010, at 10:43 AM, Paolo Giannozzi wrote:

> ...I forgot this one:
> 3) a library has a problem. On my old Mac the meta-GGA
> test fails for mysterious reasons. It works if I use the
> compiled lapack instead of system-provided atlas.
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


From matteo at umn.edu  Tue Feb 16 20:03:01 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Tue, 16 Feb 2010 13:03:01 -0600
Subject: [Pw_forum] questions about lda+u calculation
In-Reply-To: <7234ba151002160651y6ec26c2erfef577d477651ade@mail.gmail.com>
References: <295937.85082.qm@web56407.mail.re3.yahoo.com>
	<7234ba151002160651y6ec26c2erfef577d477651ade@mail.gmail.com>
Message-ID: <4B7AEBE5.6080002@umn.edu>

Gianluca Giovannetti wrote:
> Dear Ivanov,
>
> if you have a look to the file resp_mat.f90 you can check the reason 
> to have atomic positions read from file.
> there are needed to calculate the matrix elements of chi and chi0.
>
> atomic positions are given in fractional coordinates (direct lattice).
> what about primitive vectors?

their length is not important (as long as you maintain the symmetry of 
the actual unit cell). the code uses them
to compute distances between atoms and to recognize neighbors in the 
same shell.

>
> if you are considering a FeO unit cell with 8 ions you can perturb 
> only one Fe site (you don`t need to look at occupancies on O sites) 
> if  all the other Fe are equivalent to this one.
> one have to perturb once all the ions which are not equivalent.
>
> cheers,
>
> Gianluca
>
> 2010/2/16 ?????? ?????? <maaaxim at yahoo.com <mailto:maaaxim at yahoo.com>>
>
>     Dear PW-users,
>     I have question about calculating the response matrice in lda+u
>     calculation. At the tutorial with examples at page
>     http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>     is used input file to calculate the matrice. In this input file
>     you need file containing the atomic positions and the vectors of
>     the unit cell plus number of unit cells in each direction to
>     construct the supercell. As I understand response matrice is
>     resiprocal matrix of matrix containing dn/dalfa derivatives. So,
>     why does author include atomic positions in his program?
>     In the case when there are more than two Fe atoms in FeO unit cell
>     (let's say 8) is it correct to make perturbation only for one Fe
>     atom? Or should I make perturbation for 8 Fe atoms and calculate
>     8x8 matrix?
>     Thanks in advance,
>     Maxim Ivanov
>
>     	
>
>
>
>
>
>     ?? ??? ? Yahoo!? ????????? ??????????? ? ??????????. Yahoo! ?????
>     <http://ru.mail.yahoo.com>!
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 


From matteo at umn.edu  Tue Feb 16 20:13:34 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Tue, 16 Feb 2010 13:13:34 -0600
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <7234ba151002152223l3db0b4e3m6913c38a93d7d5f6@mail.gmail.com>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>	<4B78A737.4010303@umn.edu>
	<7234ba151002152223l3db0b4e3m6913c38a93d7d5f6@mail.gmail.com>
Message-ID: <4B7AEE5E.4070302@umn.edu>

Gianluca Giovannetti wrote:
> Dear Matteo,
>
> thank you for the link.
> now it is fine.
> i can calculate U with your scheme. :-)
>
> what about J ?
>

Dear Gianluca

the formal extension of the linear-response machinery to compute U to a 
spin-resolved case (using magnetization instead of
occupations) doesn't work to obtain J.
this is at least my experience.

regards,

Matteo
> cheers,
>
> Gianluca
>
> On Mon, Feb 15, 2010 at 2:45 AM, Matteo Cococcioni <matteo at umn.edu 
> <mailto:matteo at umn.edu>> wrote:
>
>
>     Dear Gianluca,
>
>     here is the link to a tutorial on how to compute the U:
>
>     http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>
>     This method uses the atomic occupations defined as in the PRB '05
>     paper
>     you refer to in your email.
>
>     For sure one could use Wannier functions ainstead of atomic orbitals.
>     HoweverI have no direct experience with that
>     so I cannot tell you how to do this in practice.
>
>     regards,
>
>     Matteo
>
>     Gianluca Giovannetti wrote:
>
>     > Dear All,
>     >
>     > i would like to calculate the U and J for a given material Fe based.
>     > I can do LDA+U calculations without problems is such system
>     using PW.
>     >
>     > The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to
>     > calculate the parameter U.
>     > i have however troubles in setting the input files to do the
>     calculations.
>     > could some examples be provided?
>     >
>     > I have also another question.
>     >
>     > In the current distribution of PW in the directory PP there is a
>     file
>     > wannier_ham.f90.
>     > I believe it is referring to the paper:
>     >
>     > http://xxx.lanl.gov/pdf/0801.3500
>     >
>     > The subroutines are reading wfs and eigenvalues of a given
>     > self-consistent calculation and they calculate the Hamiltonian in
>     > Wannier basis set.
>     > This gives the possibility to calculate on-site energy of given
>     d states.
>     > If now we change the occupancy at a given site by the flag
>     > Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis
>     > set for such self-consistent calculation, the variation of
>     eigenvalues
>     > respect to the occupations should give the U and J parameters.
>     > Is this correct?
>     > Is this the procedure used in the mentioned paper?
>     >
>     > thank you.
>     >
>     > cheers,
>     >
>     > Gianluca
>     >
>     >
>     ------------------------------------------------------------------------
>     >
>     > _______________________________________________
>     > Pw_forum mailing list
>     > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     > http://www.democritos.it/mailman/listinfo/pw_forum
>     >
>
>
>     --
>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     Matteo Cococcioni
>     Department of Chemical Engineering and Materials Science,
>     University of Minnesota
>     421 Washington Av. SE
>     Minneapolis, MN 55455
>     Tel. +1 612 624 9056    Fax +1 612 626 7246
>     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   



From nicy04 at gmail.com  Wed Feb 17 04:46:37 2010
From: nicy04 at gmail.com (Adrian)
Date: Tue, 16 Feb 2010 21:46:37 -0600
Subject: [Pw_forum] build up GWW in espresso-4.1.2
In-Reply-To: <4558f4e61002161934j1b82846fidb91e97797e8d231@mail.gmail.com>
References: <4558f4e61002161934j1b82846fidb91e97797e8d231@mail.gmail.com>
Message-ID: <4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>

  Dear espresso users:

    I am newbie here.
     I am trying to build up GWW under espresso-4.1.2 but got error message
when I used "make".
     I notice GWW is CVS. Is this the reason it is not compatible with
4.1.2?
    The error message is as follows:

 make[1]: Entering directory
`/home/adrian/Desktop/espresso-4.1.2/GWW_1.0_source/GWW'


> test -n "" && ( cd .. ; make -w  || exit 1) || :
> mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__GWW -D__FFTW
> -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I./  -I../Modules
> -I../iotk/src -I../PW  -I../PH -c self_energy_storage.f90
> mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__GWW -D__FFTW
> -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I./  -I../Modules
> -I../iotk/src -I../PW  -I../PH -c expansion.f90
> expansion.f90:155.132:
>
> n_multipoles,z,s,se%a_0(ii),se%a(:,ii),se%b(:,ii),1.d0,options%fit_thres,op
>
> 1
> Error: Syntax error in argument list at (1)
> expansion.f90:155.132:
>
> n_multipoles,z,s,se%a_0(ii),se%a(:,ii),se%b(:,ii),1.d0,options%fit_thres,op
>
> 1
> Warning: Line truncated at (1)
> expansion.f90:165.132:
>
> it,options%n_multipoles,z,s,se%a_0(ii),se%a(:,ii),se%b(:,ii),options%fit_th
>
> 1
> Error: 'fit_th' at (1) is not a member of the 'input_options' structure
> expansion.f90:165.132:
>
> it,options%n_multipoles,z,s,se%a_0(ii),se%a(:,ii),se%b(:,ii),options%fit_th
>
> 1
> Warning: Line truncated at (1)
> make[1]: *** [expansion.o] Error 1
> make[1]: Leaving directory
> `/home/adrian/Desktop/espresso-4.1.2/GWW_1.0_source/GWW'
> make: *** [gww] Error 2
>

   I am wondering how to fix it.
   Except GWW, the program is working well.

   Thank you in advance.

Cheers
Adrian


>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/809a2b69/attachment-0001.htm 

From cjobrien at unity.ncsu.edu  Wed Feb 17 05:02:44 2010
From: cjobrien at unity.ncsu.edu (Christopher O'Brien)
Date: Tue, 16 Feb 2010 23:02:44 -0500
Subject: [Pw_forum] Tests and examples failing at symmetry analysis
	(bands.x)
In-Reply-To: <4B7ABD25.7040509@democritos.it>
References: <B24EABF4-742F-486A-BCB9-F6BFCE0ECB68@unity.ncsu.edu>
	<4B7ABD25.7040509@democritos.it>
Message-ID: <9A262B9E-9879-4BBB-91E9-6A784D253CF6@unity.ncsu.edu>

Paolo,
I appreciate you for taking the time to reply.

Your third suggestion set me on a new path.
It turns out that configure will easily find the 'libLAPACK.dylib' and 'libBLAS.dylib' system libraries. For some reason, these libraries are incompatable with the other libraries compiled by Quantum-Espresso (I used GFORTRAN since Apple does not include F77/90 support in its GCC distribution). Instead, I used the internal libraries compiled with Quantum-Espresso. In order to get Quantum-Espresso to use it's own internal static libraries, I specified the full path to the static libraries in '../flibs' in BLAS_LIBS, FFTW_LIBS, and LAPACK_LIBS.

I install everything I build myself in '/usr/local/lib' including GFORTRAN with F77/90 support. (Mac OSX 10.6.2, intel core2 duo, 64-bit extensions enabled):
------
./configure BLAS_LIBS="-L../flib/blas.a" FFTW_LIBS="-L../flib/fftw.a" FLIBS="-L/usr/local/lib/gcc -L/usr/local/lib" ARCH="mac686" LAPACK_LIBS="-L../flib/lapack.a"
-----

Thanks,
Chris
===================================================================
Christopher J. O'Brien
cjobrien at ncsu.edu
http://www4.ncsu.edu/~cjobrien/index.html
See what I'm citing at http://www.citeulike.org/cjo123

Graduate Research Assistant
Computational Materials Group
Department of Materials Science & Engineering
North Carolina State University
__________________________________________________________________
Please send all documents in PDF, HTML, RTF, DVI, PS or plain text. 
For Word documents: Please use the 'Save as PDF' option before sending.
===================================================================

On Feb 16, 2010, at 10:43 AM, Paolo Giannozzi wrote:

> ...I forgot this one:
> 3) a library has a problem. On my old Mac the meta-GGA
> test fails for mysterious reasons. It works if I use the
> compiled lapack instead of system-provided atlas.
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


From giannozz at democritos.it  Wed Feb 17 09:01:02 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 17 Feb 2010 09:01:02 +0100
Subject: [Pw_forum] build up GWW in espresso-4.1.2
In-Reply-To: <4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>
References: <4558f4e61002161934j1b82846fidb91e97797e8d231@mail.gmail.com>
	<4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>
Message-ID: <4B7BA23E.90609@democritos.it>

Adrian wrote:

> I notice GWW is CVS. Is this the reason it is not compatible with 4.1.2?

I doubt it will be compatible, but this is not the cause of the errors

>     Warning: Line truncated at (1)

try to remove tabulators at those lines

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From maaaxim at yahoo.com  Wed Feb 17 13:39:40 2010
From: maaaxim at yahoo.com (Maxim Ivanov)
Date: Wed, 17 Feb 2010 04:39:40 -0800 (PST)
Subject: [Pw_forum] questions about lda+u calculation
In-Reply-To: <4B7AEBE5.6080002@umn.edu>
Message-ID: <34825.56614.qm@web56408.mail.re3.yahoo.com>

>
> if you have a look to the file resp_mat.f90 you can check the reason 
> to have atomic positions read from file.
> there are needed to calculate the matrix elements of chi and chi0.
>
Nevertheless I don't understand why it is necessary to know atomic position to calculate chi which is dn/dalpha derivative. Isn't it a slope of n(alpha) function?

>
> if you are considering a FeO unit cell with 8 ions you can perturb 
> only one Fe site (you don`t need to look at occupancies on O sites) 
> if? all the other Fe are equivalent to this one.
> one have to perturb once all the ions which are not equivalent.
>
In this case what is the definition of equivalence of the ions? 

Maxim

--- On Wed, 2/17/10, Matteo Cococcioni <matteo at umn.edu> wrote:

From: Matteo Cococcioni <matteo at umn.edu>
Subject: Re: [Pw_forum] questions about lda+u calculation
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Wednesday, February 17, 2010, 1:03 AM

Gianluca Giovannetti wrote:
> Dear Ivanov,
>
> if you have a look to the file resp_mat.f90 you can check the reason 
> to have atomic positions read from file.
> there are needed to calculate the matrix elements of chi and chi0.
>
> atomic positions are given in fractional coordinates (direct lattice).
> what about primitive vectors?

their length is not important (as long as you maintain the symmetry of 
the actual unit cell). the code uses them
to compute distances between atoms and to recognize neighbors in the 
same shell.

>
> if you are considering a FeO unit cell with 8 ions you can perturb 
> only one Fe site (you don`t need to look at occupancies on O sites) 
> if? all the other Fe are equivalent to this one.
> one have to perturb once all the ions which are not equivalent.
>
> cheers,
>
> Gianluca
>
> 2010/2/16 ?????? ?????? <maaaxim at yahoo.com <mailto:maaaxim at yahoo.com>>
>
>? ???Dear PW-users,
>? ???I have question about calculating the response matrice in lda+u
>? ???calculation. At the tutorial with examples at page
>? ???http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
>? ???is used input file to calculate the matrice. In this input file
>? ???you need file containing the atomic positions and the vectors of
>? ???the unit cell plus number of unit cells in each direction to
>? ???construct the supercell. As I understand response matrice is
>? ???resiprocal matrix of matrix containing dn/dalfa derivatives. So,
>? ???why does author include atomic positions in his program?
>? ???In the case when there are more than two Fe atoms in FeO unit cell
>? ???(let's say 8) is it correct to make perturbation only for one Fe
>? ???atom? Or should I make perturbation for 8 Fe atoms and calculate
>? ???8x8 matrix?
>? ???Thanks in advance,
>? ???Maxim Ivanov
>
>? ?????? 
>
>
>
>
>
>? ????? ??? ? Yahoo!? ????????? ??????????? ? ??????????. Yahoo! ?????
>? ???<http://ru.mail.yahoo.com>!
>
>? ???_______________________________________________
>? ???Pw_forum mailing list
>? ???Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>? ???http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>???


-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056? ? Fax +1 612 626 7246
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100217/b5581046/attachment.htm 

From carlos.loia.reis at gmail.com  Wed Feb 17 15:42:39 2010
From: carlos.loia.reis at gmail.com (Carlos Reis)
Date: Wed, 17 Feb 2010 14:42:39 +0000
Subject: [Pw_forum] error in ph( ir and raman spectrum)
Message-ID: <1382facf1002170642j247b6b6ek3c9a614ebe8ea00b@mail.gmail.com>

Dear Users and Developers

I am obtaining a error in version 4.1.2 that I did not get with version 4.0.3

from phq_setup : error #         1
     third order derivatives not implemented with GGA

Any idea why this shows up in 4.1.2 and not on 4.0.3. Does 4.0.3 have a bug?

the input file is this one:

 &inputph
  outdir = '/dev/shm/clr/ti',
  tr2_ph=1.0d-14,
  alpha_mix=0.1,
  fildvscf='tidv',
  fildyn='ti.dyn',
  ldisp=.true.
  epsil=.true.
  lraman=.true.
  reduce_io = .true.
 nq1=1, nq2=1 nq3=1
 /

Best reagards,
--
Carlos Loia Reis
Centro de F?sica Te?rica e Computacional
Complexo Interdisciplinar da Universidade de Lisboa
Av. Prof. Gama Pinto, 2
P-1649-003 Lisboa, Portugal.

From giannozz at democritos.it  Wed Feb 17 16:05:14 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 17 Feb 2010 16:05:14 +0100
Subject: [Pw_forum] error in ph( ir and raman spectrum)
In-Reply-To: <1382facf1002170642j247b6b6ek3c9a614ebe8ea00b@mail.gmail.com>
References: <1382facf1002170642j247b6b6ek3c9a614ebe8ea00b@mail.gmail.com>
Message-ID: <4B7C05AA.6090008@democritos.it>

Carlos Reis wrote:

> from phq_setup : error #         1
>      third order derivatives not implemented with GGA
> 
> Any idea why this shows up in 4.1.2 and not on 4.0.3. Does 4.0.3 have a bug?

yes and no: it was calculating third-order energy derivatives in GGA
using the LDA expression for
   \delta^3 E_{xc}/\delta n(r')\delta n(r')\delta n(r")
Maybe not a big deal, because this terms seems to give a rather small
contribution, but it is not the correct espression. You can comment
out the check and you will get the same numbers as before

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From matteo at umn.edu  Wed Feb 17 16:07:28 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Wed, 17 Feb 2010 09:07:28 -0600
Subject: [Pw_forum] questions about lda+u calculation
In-Reply-To: <34825.56614.qm@web56408.mail.re3.yahoo.com>
References: <34825.56614.qm@web56408.mail.re3.yahoo.com>
Message-ID: <4B7C0630.80002@umn.edu>



Hi Maxim,

equivalent atoms are those whose coordinates are related by symmetry 
operations. so they occupy
crystallographically equivalent positions.
In a supercell (as the one we use to construct the response matrix and 
to compute U) you may have
more than one equivalent atom. Of course they would give exactly the 
same response to the perturbation so you
only need to perturb one of them. Still to construct the matrix you need 
to be able to recognize which atom is
equivalent to which and attribute the same response.

so in few words, this is done to save computational time. which is 
always good.

Matteo

Maxim Ivanov wrote:
> >
> > if you have a look to the file resp_mat.f90 you can check the reason
> > to have atomic positions read from file.
> > there are needed to calculate the matrix elements of chi and chi0.
> >
> Nevertheless I don't understand why it is necessary to know atomic 
> position to calculate chi which is dn/dalpha derivative. Isn't it a 
> slope of n(alpha) function?
>
> >
> > if you are considering a FeO unit cell with 8 ions you can perturb
> > only one Fe site (you don`t need to look at occupancies on O sites)
> > if  all the other Fe are equivalent to this one.
> > one have to perturb once all the ions which are not equivalent.
> >
> In this case what is the definition of equivalence of the ions?
>
> Maxim
>


From gianluca.giovannetti at gmail.com  Wed Feb 17 16:16:46 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Wed, 17 Feb 2010 16:16:46 +0100
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <4B7AEE5E.4070302@umn.edu>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
	<4B78A737.4010303@umn.edu>
	<7234ba151002152223l3db0b4e3m6913c38a93d7d5f6@mail.gmail.com>
	<4B7AEE5E.4070302@umn.edu>
Message-ID: <7234ba151002170716p6235afa4rb64d04adfa8c0d11@mail.gmail.com>

Dear Matteo,

i had a look to the NiO example at the link:

http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf

There, one can find the possibility to look at magnetic system with the flag
"magn" in the file resp_mat.in.

However resp_mat.f90 has not such variable in the file.
do i think it wrong?

thank you.

Gianluca

On Tue, Feb 16, 2010 at 8:13 PM, Matteo Cococcioni <matteo at umn.edu> wrote:

> Gianluca Giovannetti wrote:
> > Dear Matteo,
> >
> > thank you for the link.
> > now it is fine.
> > i can calculate U with your scheme. :-)
> >
> > what about J ?
> >
>
> Dear Gianluca
>
> the formal extension of the linear-response machinery to compute U to a
> spin-resolved case (using magnetization instead of
> occupations) doesn't work to obtain J.
> this is at least my experience.
>
> regards,
>
> Matteo
> > cheers,
> >
> > Gianluca
> >
> > On Mon, Feb 15, 2010 at 2:45 AM, Matteo Cococcioni <matteo at umn.edu
> > <mailto:matteo at umn.edu>> wrote:
> >
> >
> >     Dear Gianluca,
> >
> >     here is the link to a tutorial on how to compute the U:
> >
> >     http://media.quantum-espresso.org/santa_barbara_2009_07/index.php
> >
> >     This method uses the atomic occupations defined as in the PRB '05
> >     paper
> >     you refer to in your email.
> >
> >     For sure one could use Wannier functions ainstead of atomic orbitals.
> >     HoweverI have no direct experience with that
> >     so I cannot tell you how to do this in practice.
> >
> >     regards,
> >
> >     Matteo
> >
> >     Gianluca Giovannetti wrote:
> >
> >     > Dear All,
> >     >
> >     > i would like to calculate the U and J for a given material Fe
> based.
> >     > I can do LDA+U calculations without problems is such system
> >     using PW.
> >     >
> >     > The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to
> >     > calculate the parameter U.
> >     > i have however troubles in setting the input files to do the
> >     calculations.
> >     > could some examples be provided?
> >     >
> >     > I have also another question.
> >     >
> >     > In the current distribution of PW in the directory PP there is a
> >     file
> >     > wannier_ham.f90.
> >     > I believe it is referring to the paper:
> >     >
> >     > http://xxx.lanl.gov/pdf/0801.3500
> >     >
> >     > The subroutines are reading wfs and eigenvalues of a given
> >     > self-consistent calculation and they calculate the Hamiltonian in
> >     > Wannier basis set.
> >     > This gives the possibility to calculate on-site energy of given
> >     d states.
> >     > If now we change the occupancy at a given site by the flag
> >     > Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis
> >     > set for such self-consistent calculation, the variation of
> >     eigenvalues
> >     > respect to the occupations should give the U and J parameters.
> >     > Is this correct?
> >     > Is this the procedure used in the mentioned paper?
> >     >
> >     > thank you.
> >     >
> >     > cheers,
> >     >
> >     > Gianluca
> >     >
> >     >
> >
> ------------------------------------------------------------------------
> >     >
> >     > _______________________________________________
> >     > Pw_forum mailing list
> >     > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >     > http://www.democritos.it/mailman/listinfo/pw_forum
> >     >
> >
> >
> >     --
> >     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >     Matteo Cococcioni
> >     Department of Chemical Engineering and Materials Science,
> >     University of Minnesota
> >     421 Washington Av. SE
> >     Minneapolis, MN 55455
> >     Tel. +1 612 624 9056    Fax +1 612 626 7246
> >     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >     _______________________________________________
> >     Pw_forum mailing list
> >     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >     http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100217/f8d4bce8/attachment-0001.htm 

From nicy04 at gmail.com  Wed Feb 17 16:34:04 2010
From: nicy04 at gmail.com (Adrian)
Date: Wed, 17 Feb 2010 09:34:04 -0600
Subject: [Pw_forum] build up GWW in espresso-4.1.2
In-Reply-To: <4B7BA23E.90609@democritos.it>
References: <4558f4e61002161934j1b82846fidb91e97797e8d231@mail.gmail.com>
	<4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>
	<4B7BA23E.90609@democritos.it>
Message-ID: <4558f4e61002170734l6aaf079fy93b388d27879e903@mail.gmail.com>

Thanks, Paolo.
  But actually, there is no tabulators in front of those lines.
  I still slightly change them but got the same warning and error messages.
  It seems like I have to work on the Espresso CVS although I already
install 4.1.2 in my workstation.
   Is there any version of GWW compatible with current version of espresso?

  Thank you again.

Cheers
Adrian



On Wed, Feb 17, 2010 at 2:01 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> Adrian wrote:
>
> > I notice GWW is CVS. Is this the reason it is not compatible with 4.1.2?
>
> I doubt it will be compatible, but this is not the cause of the errors
>
> >     Warning: Line truncated at (1)
>
> try to remove tabulators at those lines
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100217/e13c53c1/attachment.htm 

From giannozz at democritos.it  Wed Feb 17 16:38:23 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 17 Feb 2010 16:38:23 +0100
Subject: [Pw_forum] build up GWW in espresso-4.1.2
In-Reply-To: <4558f4e61002170734l6aaf079fy93b388d27879e903@mail.gmail.com>
References: <4558f4e61002161934j1b82846fidb91e97797e8d231@mail.gmail.com>	<4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>	<4B7BA23E.90609@democritos.it>
	<4558f4e61002170734l6aaf079fy93b388d27879e903@mail.gmail.com>
Message-ID: <4B7C0D6F.4060802@democritos.it>

Adrian wrote:

> Thanks, Paolo. But actually, there is no tabulators in front of those lines.

look better ... one of the messages is quite clear: the line is longer 
than it should be (132 character according to the standard)

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From paulatto at sissa.it  Wed Feb 17 16:38:55 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Wed, 17 Feb 2010 16:38:55 +0100
Subject: [Pw_forum] build up GWW in espresso-4.1.2
In-Reply-To: <4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>
References: <4558f4e61002161934j1b82846fidb91e97797e8d231@mail.gmail.com>
	<4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>
Message-ID: <op.u79225maa8x26q@vanoxite.impmc.jussieu.fr>

On Wed, 17 Feb 2010 04:46:37 +0100, Adrian <nicy04 at gmail.com> wrote:
>> Warning: Line truncated at (1)

Dear Adrian,
the problem is explained in the error message. Some fortran compilers
(gfortran and g95, as far as I know) don't like very long lines (you have
to ensure backward compatibility with ZX spectrum, after all!). You can
either shorten the problematic line, removing all white spaces, or break
the command on two lines[1].


regards

[1] I don't know if you are familiar with fortran90: in order to make a  
multiline command you have to add a "&" at the end of each interrupted  
line, e.g.
CALL long_function(arg1, &
  arg2, arg3)

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From Ari.P.Seitsonen at iki.fi  Wed Feb 17 16:49:19 2010
From: Ari.P.Seitsonen at iki.fi (Ari P Seitsonen)
Date: Wed, 17 Feb 2010 16:49:19 +0100 (CET)
Subject: [Pw_forum] build up GWW in espresso-4.1.2
In-Reply-To: <op.u79225maa8x26q@vanoxite.impmc.jussieu.fr>
References: <4558f4e61002161934j1b82846fidb91e97797e8d231@mail.gmail.com>
	<4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>
	<op.u79225maa8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <alpine.LNX.2.00.1002171647020.9988@pcihpc19.uzh.ch>


Dear all,

   Just a quick note on compiler options:

g95:   -ffree-line-length-huge     Large free-form line length, currently 10000.

gfortran:   -ffree-line-length-none     Allow arbitrary character line width in free mode

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Physikalisch-Chemisches Institut der Universitaet Zuerich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935

On Wed, 17 Feb 2010, Lorenzo Paulatto wrote:

> On Wed, 17 Feb 2010 04:46:37 +0100, Adrian <nicy04 at gmail.com> wrote:
>>> Warning: Line truncated at (1)
>
> Dear Adrian,
> the problem is explained in the error message. Some fortran compilers
> (gfortran and g95, as far as I know) don't like very long lines (you have
> to ensure backward compatibility with ZX spectrum, after all!). You can
> either shorten the problematic line, removing all white spaces, or break
> the command on two lines[1].
>
>
> regards
>
> [1] I don't know if you are familiar with fortran90: in order to make a 
> multiline command you have to add a "&" at the end of each interrupted 
> line, e.g.
> CALL long_function(arg1, &
>  arg2, arg3)
>
> -- 
> Lorenzo Paulatto
>
> *** Note: my affiliation has changed! please send future
> correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***
>
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously:
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

From Priya_Johari at brown.edu  Wed Feb 17 17:13:58 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Wed, 17 Feb 2010 11:13:58 -0500
Subject: [Pw_forum] job is getting crashed due to when increasing nbnds
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE63A@MAIL3.AD.Brown.Edu>


Hi,

I am running scf calculations for graphene and I want to have 300-400 bands for a large vacuum (say 100Angs.), for some particular k-points.
When I increase nbnds to even 20, my jobs get crashed, while I want to calculate 300-400 bands. Does anyone know that how can I get these calculations done and why the job is getting crashed?

Thanks in advance,
PJ.

From Priya_Johari at brown.edu  Wed Feb 17 17:16:02 2010
From: Priya_Johari at brown.edu (Johari, Priya)
Date: Wed, 17 Feb 2010 11:16:02 -0500
Subject: [Pw_forum] TDDFT in pwscf
Message-ID: <88AB91877455CD49A9A771B5F3BCEB76062EE63B@MAIL3.AD.Brown.Edu>


Does anyone know when the new version of ESPRESSO (implemented with TDDFT) is going to release?

From nicy04 at gmail.com  Wed Feb 17 17:28:18 2010
From: nicy04 at gmail.com (Adrian)
Date: Wed, 17 Feb 2010 10:28:18 -0600
Subject: [Pw_forum] build up GWW in espresso-4.1.2
In-Reply-To: <alpine.LNX.2.00.1002171647020.9988@pcihpc19.uzh.ch>
References: <4558f4e61002161934j1b82846fidb91e97797e8d231@mail.gmail.com>
	<4558f4e61002161946m6a649b3es4e8741d6e9368d44@mail.gmail.com>
	<op.u79225maa8x26q@vanoxite.impmc.jussieu.fr>
	<alpine.LNX.2.00.1002171647020.9988@pcihpc19.uzh.ch>
Message-ID: <4558f4e61002170828u54532bcaraab95a1761f56f7a@mail.gmail.com>

    Thank you very much, Paolo, Lorenzo and Ari.
     I had it work after I broke long line to two lines using &.
    Now there is no error message.
   I will find some examples to see if it can work under this espresso.

Cheers
Adrian

On Wed, Feb 17, 2010 at 9:49 AM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>wrote:

>
> Dear all,
>
>  Just a quick note on compiler options:
>
> g95:   -ffree-line-length-huge     Large free-form line length, currently
> 10000.
>
> gfortran:   -ffree-line-length-none     Allow arbitrary character line
> width in free mode
>
>    Greetings,
>
>       apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>  Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/<http://www.iki.fi/%7Eapsi/>
>  Physikalisch-Chemisches Institut der Universitaet Zuerich
>  Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
> On Wed, 17 Feb 2010, Lorenzo Paulatto wrote:
>
>  On Wed, 17 Feb 2010 04:46:37 +0100, Adrian <nicy04 at gmail.com> wrote:
>>
>>> Warning: Line truncated at (1)
>>>>
>>>
>> Dear Adrian,
>> the problem is explained in the error message. Some fortran compilers
>> (gfortran and g95, as far as I know) don't like very long lines (you have
>> to ensure backward compatibility with ZX spectrum, after all!). You can
>> either shorten the problematic line, removing all white spaces, or break
>> the command on two lines[1].
>>
>>
>> regards
>>
>> [1] I don't know if you are familiar with fortran90: in order to make a
>> multiline command you have to add a "&" at the end of each interrupted line,
>> e.g.
>> CALL long_function(arg1, &
>>  arg2, arg3)
>>
>> --
>> Lorenzo Paulatto
>>
>> *** Note: my affiliation has changed! please send future
>> correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***
>>
>> post-doc @ IMPMC/UPMC - Universit? Paris 6
>> phone: +33 (0)1 44 27 74 89
>> www:   http://www-int.impmc.upmc.fr/~paulatto/<http://www-int.impmc.upmc.fr/%7Epaulatto/>
>>
>> previously:
>> phd student @ SISSA  &  DEMOCRITOS (Trieste)
>> phone: +39 040 3787 511
>> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100217/a4ed5e9e/attachment-0001.htm 

From giannozz at democritos.it  Wed Feb 17 17:32:14 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 17 Feb 2010 17:32:14 +0100
Subject: [Pw_forum] job is getting crashed due to when increasing nbnds
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE63A@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE63A@MAIL3.AD.Brown.Edu>
Message-ID: <4B7C1A0E.5010603@democritos.it>

Johari, Priya wrote:

> I want to have 300-400 bands for a large vacuum (say 100Angs.)

I don't see any good reason to have such a large vacuum.
If you see one, you should learn how to estimate the memory
requirements of plane-save based calculations

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From carlos.loia.reis at gmail.com  Wed Feb 17 17:44:49 2010
From: carlos.loia.reis at gmail.com (Carlos Reis)
Date: Wed, 17 Feb 2010 16:44:49 +0000
Subject: [Pw_forum] error in ph( ir and raman spectrum)
In-Reply-To: <4B7C05AA.6090008@democritos.it>
References: <1382facf1002170642j247b6b6ek3c9a614ebe8ea00b@mail.gmail.com>
	<4B7C05AA.6090008@democritos.it>
Message-ID: <1382facf1002170844i18a9987qacc2921d1bd18343@mail.gmail.com>

Thank you very much!

It is working now ;)

Best regards,

Carlos Loia Reis
Centro de F?sica Te?rica e Computacional
Complexo Interdisciplinar da Universidade de Lisboa
Av. Prof. Gama Pinto, 2
P-1649-003 Lisboa, Portugal.

From matteo at umn.edu  Thu Feb 18 00:39:19 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Wed, 17 Feb 2010 17:39:19 -0600
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <7234ba151002170716p6235afa4rb64d04adfa8c0d11@mail.gmail.com>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>	<4B78A737.4010303@umn.edu>	<7234ba151002152223l3db0b4e3m6913c38a93d7d5f6@mail.gmail.com>	<4B7AEE5E.4070302@umn.edu>
	<7234ba151002170716p6235afa4rb64d04adfa8c0d11@mail.gmail.com>
Message-ID: <4B7C7E27.2020400@umn.edu>


Hi Gianluca,

I seem to remember it didn't make any difference. attached please find a 
tar file with an example of calculation of U of NiO.

Matteo


Gianluca Giovannetti wrote:
> Dear Matteo,
>
> i had a look to the NiO example at the link:
>
> http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
>
> There, one can find the possibility to look at magnetic system with 
> the flag "magn" in the file resp_mat.in <http://resp_mat.in>.
>
> However resp_mat.f90 has not such variable in the file.
> do i think it wrong?
>
> thank you.
>
> Gianluca
>
>

-------------- next part --------------
A non-text attachment was scrubbed...
Name: example.tar.gz
Type: application/x-gzip
Size: 80681 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100217/7e2274b0/attachment-0001.bin 

From yukihiro_okuno at fujifilm.co.jp  Thu Feb 18 06:46:45 2010
From: yukihiro_okuno at fujifilm.co.jp (yukihiro_okuno at fujifilm.co.jp)
Date: Thu, 18 Feb 2010 14:46:45 +0900
Subject: [Pw_forum] reference energy of eigenvalue of Kohn-Sham equation
Message-ID: <OF4C11064E.97A37F8A-ON492576CE.001E6325-492576CE.001FBE9F@mta.fujifilm.co.jp>


Dear PWSCF users.

I want to calculate the band off set of semiconductor's hetero junction.
(semiconductor A/B junction)
In order to calculate the band offset value of valence band at the
interface,
I knew  the average potential of electrostatic potential, must be
calculated
in the super cell calculation of A/B hetero junction.
(Baldereschi, et al  Phys. Rev. Lett vol61 734 ) and the eigenvalue of
valence band top of semiconductors A and B, independently.
The band offset is defined by

Band offset of valence band = (Ea-Eb)+(delta V),

where Ea and Eb is the eigenvalue of the valence band top of the K.S.eq and
deltaV is
the difference of the average of the electrostatic potential of bulk like
region of
A and B semiconductor in the supercell.

By the way, why the  reference energy of the eigenvalue of the Kohn-Sham
equation
is the average of electro static potential ?  Where in the formalism, the
K.S eq  refers
the average of the electro static potential ?


Sincerely,

Yukihiro Okuno.



From maaaxim at yahoo.com  Thu Feb 18 07:25:43 2010
From: maaaxim at yahoo.com (Maxim Ivanov)
Date: Wed, 17 Feb 2010 22:25:43 -0800 (PST)
Subject: [Pw_forum] Hf pseudopotential
Message-ID: <324085.59288.qm@web56406.mail.re3.yahoo.com>

Hello,
Has anyone worked with Hf in QE? There is no pseudopotential on the website...

Maxim





      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100217/e4d78ed3/attachment.htm 

From baroni at sissa.it  Thu Feb 18 08:20:44 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 18 Feb 2010 08:20:44 +0100
Subject: [Pw_forum] reference energy of eigenvalue of Kohn-Sham equation
In-Reply-To: <OF4C11064E.97A37F8A-ON492576CE.001E6325-492576CE.001FBE9F@mta.fujifilm.co.jp>
References: <OF4C11064E.97A37F8A-ON492576CE.001E6325-492576CE.001FBE9F@mta.fujifilm.co.jp>
Message-ID: <B89AC95C-5DF2-4B53-9075-920781ED07A6@sissa.it>

On Feb 18, 2010, at 6:46 AM, yukihiro_okuno at fujifilm.co.jp wrote:

> 
> Dear PWSCF users.

Hi, Yiukihiro:

> I want to calculate the band off set of semiconductor's hetero junction.
> (semiconductor A/B junction)
> In order to calculate the band offset value of valence band at the
> interface,
> I knew  the average potential of electrostatic potential, must be
> calculated
> in the super cell calculation of A/B hetero junction.
> (Baldereschi, et al  Phys. Rev. Lett vol61 734 ) and the eigenvalue of
> valence band top of semiconductors A and B, independently.
> The band offset is defined by
> 
> Band offset of valence band = (Ea-Eb)+(delta V),
> 
> where Ea and Eb is the eigenvalue of the valence band top of the K.S.eq and
> deltaV is
> the difference of the average of the electrostatic potential of bulk like
> region of
> A and B semiconductor in the supercell.
> 
> By the way, why the  reference energy of the eigenvalue of the Kohn-Sham
> equation
> is the average of electro static potential ?

because that average (which is ill-defined) is arbitrarily set to zero in PWscf (or at least it used to be so when the above mentioned paper was written).

>  Where in the formalism, the
> K.S eq  refers
> the average of the electro static potential ?

nowhere, explicitly. it is just the G=0 component of the potential. being ill-defined (as said), it is set to zero. *HENCE* the eigenvalues are referred to it (if you shift the average, the eigenvalues are all shifted accordingly).

hope this is clear enough

Stefano

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100218/312065f4/attachment.htm 

From baroni at sissa.it  Thu Feb 18 08:21:47 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 18 Feb 2010 08:21:47 +0100
Subject: [Pw_forum] TDDFT in pwscf
In-Reply-To: <88AB91877455CD49A9A771B5F3BCEB76062EE63B@MAIL3.AD.Brown.Edu>
References: <88AB91877455CD49A9A771B5F3BCEB76062EE63B@MAIL3.AD.Brown.Edu>
Message-ID: <1807FAFF-F517-4437-98BA-B8F015B9828B@sissa.it>

in a few weeks, hopefully
stay tuned - SB

On Feb 17, 2010, at 5:16 PM, Johari, Priya wrote:

> 
> Does anyone know when the new version of ESPRESSO (implemented with TDDFT) is going to release?
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100218/f0dc7b5e/attachment.htm 

From gianluca.giovannetti at gmail.com  Thu Feb 18 08:32:14 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Thu, 18 Feb 2010 08:32:14 +0100
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <4B7C7E27.2020400@umn.edu>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
	<4B78A737.4010303@umn.edu>
	<7234ba151002152223l3db0b4e3m6913c38a93d7d5f6@mail.gmail.com>
	<4B7AEE5E.4070302@umn.edu>
	<7234ba151002170716p6235afa4rb64d04adfa8c0d11@mail.gmail.com>
	<4B7C7E27.2020400@umn.edu>
Message-ID: <7234ba151002172332r4889644am3756a0a8ec53e2e1@mail.gmail.com>

Dear Matteo,

thank you for the files.

In Umat_nio.5.5.5.out i cannot find the value of U estrapolated.
do i need some post-processing?

cheers,

Gianluca

On Thu, Feb 18, 2010 at 12:39 AM, Matteo Cococcioni <matteo at umn.edu> wrote:

>
> Hi Gianluca,
>
> I seem to remember it didn't make any difference. attached please find a
> tar file with an example of calculation of U of NiO.
>
> Matteo
>
>
> Gianluca Giovannetti wrote:
>
>> Dear Matteo,
>>
>> i had a look to the NiO example at the link:
>>
>> http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
>>
>> There, one can find the possibility to look at magnetic system with the
>> flag "magn" in the file resp_mat.in <http://resp_mat.in>.
>>
>>
>> However resp_mat.f90 has not such variable in the file.
>> do i think it wrong?
>>
>> thank you.
>>
>> Gianluca
>>
>>
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100218/f890703e/attachment-0001.htm 

From dimpy.sharma at tyndall.ie  Thu Feb 18 11:26:00 2010
From: dimpy.sharma at tyndall.ie (Dimpy Sharma)
Date: Thu, 18 Feb 2010 10:26:00 -0000
Subject: [Pw_forum] difference in DOS nad total projected density of states
Message-ID: <D4A761F73683694BBD69D634FF298015533CE5@MAIL.tyndall.ie>


Hi everybody,

Thanks a lot for replying my previous question! I would like to ask one more question.Its about the projected density of states.

 I calculated the projected density of states ,and upon plotting the datas of output file
pdosout_tot ,I found that my total density of states is higher than my total projected density of states.As the summation of all the PDOS must be same as total density of states.Is it because of some error in my input file?

Thanks a million!

Dimpy
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100218/9eea80f4/attachment.htm 

From sclauzer at sissa.it  Thu Feb 18 11:43:17 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Thu, 18 Feb 2010 11:43:17 +0100
Subject: [Pw_forum] difference in DOS nad total projected density of
	states
In-Reply-To: <D4A761F73683694BBD69D634FF298015533CE5@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533CE5@MAIL.tyndall.ie>
Message-ID: <4B7D19C5.4050408@sissa.it>



Dimpy Sharma wrote:
> 
> Hi everybody,
> 
> Thanks a lot for replying my previous question! I would like to ask one 
> more question.Its about the projected density of states.
> 
>  I calculated the projected density of states ,and upon plotting the 
> datas of output file
> pdosout_tot ,I found that my total density of states is higher than my 
> total projected density of states.As the summation of all the PDOS must 
> be same as total density of states.

This is not necessarily true, the DOS and the sum of all PDOS are not the same thing (do 
you know the difference between the two?).
They biggest differences are above the Fermi energy, but some differences can be present 
also below.
The "spilling factor" at the end of the output from projwfc.x gives you a measure of this.

Try to browse the forum archives to get something more about this topic, I believe it has 
been discussed many times.


Regards,


GS

> Is it because of some error in my 
> input file?
> 
> Thanks a million!
> 
> Dimpy
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From matteo at umn.edu  Thu Feb 18 15:49:26 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Thu, 18 Feb 2010 08:49:26 -0600
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <7234ba151002172332r4889644am3756a0a8ec53e2e1@mail.gmail.com>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>	<4B78A737.4010303@umn.edu>	<7234ba151002152223l3db0b4e3m6913c38a93d7d5f6@mail.gmail.com>	<4B7AEE5E.4070302@umn.edu>	<7234ba151002170716p6235afa4rb64d04adfa8c0d11@mail.gmail.com>	<4B7C7E27.2020400@umn.edu>
	<7234ba151002172332r4889644am3756a0a8ec53e2e1@mail.gmail.com>
Message-ID: <4B7D5376.3040609@umn.edu>


search for the string:

CHI0^-1 - CHI^-1 Matrix

after the second one there is a list of them (obviously not in matricial 
form anymore).

Matteo



Gianluca Giovannetti wrote:
> Dear Matteo,
>
> thank you for the files.
>
> In Umat_nio.5.5.5.out i cannot find the value of U estrapolated.
> do i need some post-processing?
>
> cheers,
>
> Gianluca
>
> On Thu, Feb 18, 2010 at 12:39 AM, Matteo Cococcioni <matteo at umn.edu 
> <mailto:matteo at umn.edu>> wrote:
>
>
>     Hi Gianluca,
>
>     I seem to remember it didn't make any difference. attached please
>     find a tar file with an example of calculation of U of NiO.
>
>     Matteo
>
>
>     Gianluca Giovannetti wrote:
>
>         Dear Matteo,
>
>         i had a look to the NiO example at the link:
>
>         http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
>
>         There, one can find the possibility to look at magnetic system
>         with the flag "magn" in the file resp_mat.in
>         <http://resp_mat.in> <http://resp_mat.in>.
>
>
>         However resp_mat.f90 has not such variable in the file.
>         do i think it wrong?
>
>         thank you.
>
>         Gianluca
>
>
>
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From gianluca.giovannetti at gmail.com  Thu Feb 18 17:03:45 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Thu, 18 Feb 2010 17:03:45 +0100
Subject: [Pw_forum] LDA+U calculations to get U and J
In-Reply-To: <4B7D5376.3040609@umn.edu>
References: <7234ba151002141007h2c2f7d29qddcefab27004492e@mail.gmail.com>
	<4B78A737.4010303@umn.edu>
	<7234ba151002152223l3db0b4e3m6913c38a93d7d5f6@mail.gmail.com>
	<4B7AEE5E.4070302@umn.edu>
	<7234ba151002170716p6235afa4rb64d04adfa8c0d11@mail.gmail.com>
	<4B7C7E27.2020400@umn.edu>
	<7234ba151002172332r4889644am3756a0a8ec53e2e1@mail.gmail.com>
	<4B7D5376.3040609@umn.edu>
Message-ID: <7234ba151002180803h1bb29929x390d3ffaeda913f0@mail.gmail.com>

great!
thank you.

Gianluca

On Thu, Feb 18, 2010 at 3:49 PM, Matteo Cococcioni <matteo at umn.edu> wrote:

>
> search for the string:
>
> CHI0^-1 - CHI^-1 Matrix
>
> after the second one there is a list of them (obviously not in matricial
> form anymore).
>
> Matteo
>
>
>
> Gianluca Giovannetti wrote:
> > Dear Matteo,
> >
> > thank you for the files.
> >
> > In Umat_nio.5.5.5.out i cannot find the value of U estrapolated.
> > do i need some post-processing?
> >
> > cheers,
> >
> > Gianluca
> >
> > On Thu, Feb 18, 2010 at 12:39 AM, Matteo Cococcioni <matteo at umn.edu
> > <mailto:matteo at umn.edu>> wrote:
> >
> >
> >     Hi Gianluca,
> >
> >     I seem to remember it didn't make any difference. attached please
> >     find a tar file with an example of calculation of U of NiO.
> >
> >     Matteo
> >
> >
> >     Gianluca Giovannetti wrote:
> >
> >         Dear Matteo,
> >
> >         i had a look to the NiO example at the link:
> >
> >
> http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
> >
> >         There, one can find the possibility to look at magnetic system
> >         with the flag "magn" in the file resp_mat.in
> >         <http://resp_mat.in> <http://resp_mat.in>.
> >
> >
> >         However resp_mat.f90 has not such variable in the file.
> >         do i think it wrong?
> >
> >         thank you.
> >
> >         Gianluca
> >
> >
> >
> >
> >     _______________________________________________
> >     Pw_forum mailing list
> >     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >     http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100218/9e144b9d/attachment.htm 

From pholvey at nd.edu  Thu Feb 18 17:28:38 2010
From: pholvey at nd.edu (Patrick Holvey)
Date: Thu, 18 Feb 2010 11:28:38 -0500
Subject: [Pw_forum] From davcio: error #10
In-Reply-To: <4011cd661002180001w211b5210ud4d234c82854b7f5@mail.gmail.com>
References: <4011cd661002152139x43e1866jc222667bb64b742b@mail.gmail.com>
	<4011cd661002180001w211b5210ud4d234c82854b7f5@mail.gmail.com>
Message-ID: <4011cd661002180828n4ab5b7abwa988bdbae3cac518@mail.gmail.com>

Good morning everyone!  I'm new at this so I hope this posts properly.

I'm attempting to perform an SCF calculation on an Au slab with a single
polarized ion above it.  However, every instance crashes with the error from
davcio: error #10.  I've included both the input and output files below.
This error results from, according to what I've found in this forum results
from corrupted wavefiles?  I have all permissions necessary on this
environment and the disk is not dying, so those options are out.  Any help
in the matter would be greatly appreciated.

Many Thanks,

Patrick Holvey
University of Notre Dame

INPUT:
----------------------------------------------------------
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/dscratch/pholvey/espresso/tmp3' ,
                  pseudo_dir = '/afs/
crc.nd.edu/group/gezelter/espresso/4.1.2/peudo' ,
                      prefix = 'AuSlab-li+-10.5' ,
                       nstep = 200 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                  wf_collect = .true. ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 30.0,
                   celldm(3) = 2.979,
                         nat = 13,
                        ntyp = 2,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                  tot_charge = 1.000000,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.2,
   starting_magnetization(2) = 0.5,
   starting_magnetization(3) = 1.0,
 /
 &ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.4D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
   Au  196.96569  Au.pbe-nd-rrkjus.UPF
   Li  6.941 Li.pbe-s-mt.UPF
ATOMIC_POSITIONS angstrom
Li       2.774511948   0.000118907   15.44640680    1   1   1
Au       2.775000000   1.602000000   0.000000000    0   0   0
Au       0.000000000   3.204000000   2.265000000    0   0   0
Au       0.000095442   0.000159091   4.946851613    0   0   0
Au       1.387000000   4.005000000   0.000000000    0   0   0
Au       1.387000000   0.801000000   2.265000000    0   0   0
Au      -1.387039610   2.402849200   4.946626283    0   0   0
Au      -1.387000000   4.005000000   0.000000000    0   0   0
Au       4.162000000   0.801000000   2.265000000    0   0   0
Au       1.387455156   2.402979759   4.946182797    0   0   0
Au       0.000000000   1.602000000   0.000000000    0   0   0
Au       2.775000000   3.204000000   2.265000000    0   0   0
Au       2.774511948   0.000118907   4.946406801    0   0   0
K_POINTS automatic
  4 4 1   1 1 1


OUTPUT:
-------------------------------------------------------------------
     Program PWSCF     v.4.1.2  starts ...
     Today is 15Feb2010 at 23:39:52

     Parallel version (MPI)

     Number of processors in use:      16
     R & G space division:  proc/pool =   16

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     Current dimensions of program pwscf are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
Warning: card  &IONS ignored
Warning: card                 ION_DYNAMICS = 'BFGS' , ignored
Warning: card  / ignored

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a parallel distributed memory algorithm will be used,
     eigenstates matrixes will be distributed block like on
     ortho sub-group =    4*   4 procs


     Planes per process (thick) : nr3 =500 npp =  32 ncplane =32400
     Planes per process (smooth): nr3s=320 npps=  20 ncplanes=11664

     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    32   1162   382028   20    465    96661    123    13177
        2    32   1163   382035   20    465    96645    123    13177
        3    32   1163   382035   20    465    96625    122    13172
        4    32   1163   382037   20    465    96639    122    13172
        5    31   1162   382022   20    465    96633    122    13172
        6    31   1162   382022   20    465    96641    122    13172
        7    31   1162   382022   20    465    96633    124    13176
        8    31   1162   382022   20    465    96643    124    13176
        9    31   1162   382022   20    465    96623    124    13176
       10    31   1162   382022   20    466    96666    123    13173
       11    31   1163   382035   20    466    96688    123    13173
       12    31   1163   382035   20    466    96694    123    13175
       13    31   1163   382035   20    466    96680    123    13175
       14    31   1163   382035   20    466    96662    124    13172
       15    31   1163   382035   20    466    96688    124    13172
       16    31   1163   382035   20    466    96684    123    13175
     tot    500  18601  6112477  320   7447  1546505   1969   210785



     bravais-lattice index     =            4
     lattice parameter (a_0)   =      30.0000  a.u.
     unit-cell volume          =   69657.0213 (a.u.)^3
     number of atoms/cell      =           13
     number of atomic types    =            2
     number of electrons       =       134.00
     number of Kohn-Sham states=           80
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.4000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PBE  PBE (1434)

     celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=   2.979000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )
               a(2) = ( -0.500000  0.866025  0.000000 )
               a(3) = (  0.000000  0.000000  2.979000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.577350  0.000000 )
               b(2) = (  0.000000  1.154701  0.000000 )
               b(3) = (  0.000000  0.000000  0.335683 )


     PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1279 points,  3 beta functions with:
                l(1) =   2
                l(2) =   2
                l(3) =   1
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  881 points,  1 beta functions with:
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        Au            11.00   196.96569     Au( 1.00)
        Li             3.00     6.94100     Li( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        Au           0.200
        Li           0.500

     No symmetry!

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Li  tau(  1) = (   0.1747689   0.0000075   0.9729826  )
         2           Au  tau(  2) = (   0.1747997   0.1009114   0.0000000  )
         3           Au  tau(  3) = (   0.0000000   0.2018228   0.1426743  )
         4           Au  tau(  4) = (   0.0000060   0.0000100   0.3116065  )
         5           Au  tau(  5) = (   0.0873683   0.2522784   0.0000000  )
         6           Au  tau(  6) = (   0.0873683   0.0504557   0.1426743  )
         7           Au  tau(  7) = (  -0.0873708   0.1513576   0.3115923  )
         8           Au  tau(  8) = (  -0.0873683   0.2522784   0.0000000  )
         9           Au  tau(  9) = (   0.2621680   0.0504557   0.1426743  )
        10           Au  tau( 10) = (   0.0873970   0.1513658   0.3115644  )
        11           Au  tau( 11) = (   0.0000000   0.1009114   0.0000000  )
        12           Au  tau( 12) = (   0.1747997   0.2018228   0.1426743  )
        13           Au  tau( 13) = (   0.1747689   0.0000075   0.3115785  )

     number of k points=   48  gaussian broad. (Ry)=  0.0200     ngauss =
1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.2165064  -0.1678416), wk =   0.0416667
        k(    2) = (   0.1250000   0.5051815  -0.1678416), wk =   0.0416667
        k(    3) = (   0.1250000  -0.3608439  -0.1678416), wk =   0.0416667
        k(    4) = (   0.1250000  -0.0721688  -0.1678416), wk =   0.0416667
        k(    5) = (   0.3750000   0.6495191  -0.1678416), wk =   0.0416667
        k(    6) = (   0.3750000  -0.2165064  -0.1678416), wk =   0.0416667
        k(    7) = (  -0.1250000   0.2165064   0.1678416), wk =   0.0416667
        k(    8) = (   0.2500000   0.0000000  -0.1678416), wk =   0.0416667
        k(    9) = (  -0.1250000   0.5051815   0.1678416), wk =   0.0416667
        k(   10) = (  -0.3750000   0.3608439  -0.1678416), wk =   0.0416667
        k(   11) = (   0.5000000   0.1443376  -0.1678416), wk =   0.0416667
        k(   12) = (  -0.3750000  -0.3608439   0.1678416), wk =   0.0416667
        k(   13) = (   0.5000000  -0.1443376   0.1678416), wk =   0.0416667
        k(   14) = (  -0.1250000  -0.3608439   0.1678416), wk =   0.0416667
        k(   15) = (   0.3750000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   16) = (  -0.2500000  -0.2886751  -0.1678416), wk =   0.0416667
        k(   17) = (   0.3750000   0.0721688   0.1678416), wk =   0.0416667
        k(   18) = (  -0.2500000   0.2886751   0.1678416), wk =   0.0416667
        k(   19) = (  -0.1250000  -0.0721688   0.1678416), wk =   0.0416667
        k(   20) = (   0.0000000  -0.1443376  -0.1678416), wk =   0.0416667
        k(   21) = (  -0.3750000   0.6495191   0.1678416), wk =   0.0416667
        k(   22) = (   0.7500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   23) = (  -0.3750000  -0.2165064   0.1678416), wk =   0.0416667
        k(   24) = (   0.0000000  -0.4330127  -0.1678416), wk =   0.0416667
        k(   25) = (   0.1250000   0.2165064  -0.1678416), wk =   0.0416667
        k(   26) = (   0.1250000   0.5051815  -0.1678416), wk =   0.0416667
        k(   27) = (   0.1250000  -0.3608439  -0.1678416), wk =   0.0416667
        k(   28) = (   0.1250000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   29) = (   0.3750000   0.6495191  -0.1678416), wk =   0.0416667
        k(   30) = (   0.3750000  -0.2165064  -0.1678416), wk =   0.0416667
        k(   31) = (  -0.1250000   0.2165064   0.1678416), wk =   0.0416667
        k(   32) = (   0.2500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   33) = (  -0.1250000   0.5051815   0.1678416), wk =   0.0416667
        k(   34) = (  -0.3750000   0.3608439  -0.1678416), wk =   0.0416667
        k(   35) = (   0.5000000   0.1443376  -0.1678416), wk =   0.0416667
        k(   36) = (  -0.3750000  -0.3608439   0.1678416), wk =   0.0416667
        k(   37) = (   0.5000000  -0.1443376   0.1678416), wk =   0.0416667
        k(   38) = (  -0.1250000  -0.3608439   0.1678416), wk =   0.0416667
        k(   39) = (   0.3750000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   40) = (  -0.2500000  -0.2886751  -0.1678416), wk =   0.0416667
        k(   41) = (   0.3750000   0.0721688   0.1678416), wk =   0.0416667
        k(   42) = (  -0.2500000   0.2886751   0.1678416), wk =   0.0416667
        k(   43) = (  -0.1250000  -0.0721688   0.1678416), wk =   0.0416667
        k(   44) = (   0.0000000  -0.1443376  -0.1678416), wk =   0.0416667
        k(   45) = (  -0.3750000   0.6495191   0.1678416), wk =   0.0416667
        k(   46) = (   0.7500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   47) = (  -0.3750000  -0.2165064   0.1678416), wk =   0.0416667
        k(   48) = (   0.0000000  -0.4330127  -0.1678416), wk =   0.0416667

     G cutoff = 6839.1799  (6112477 G-vectors)     FFT grid: (180,180,500)
     G cutoff = 2735.6720  (1546505 G-vectors)  smooth grid: (108,108,320)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        14.81 Mb     (  12134,  80)
        NL pseudopotentials            29.07 Mb     (  12134, 157)
        Each V/rho on FFT grid         31.64 Mb     (1036800,   2)
        Each G-vector array             2.91 Mb     ( 382028)
        G-vector shells                 1.02 Mb     ( 133817)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        59.25 Mb     (  12134, 320)
        Each subspace H/S matrix        1.56 Mb     (    320, 320)
        Each <psi_i|beta_j> matrix      0.19 Mb     (    157,  80)
        Arrays for rho mixing         126.56 Mb     (1036800,   8)

     Check: negative/imaginary core charge=   -0.000006    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.017143
     Check: negative starting charge=(component2):   -0.005642

     starting charge  134.96666, renormalised to  134.00000

     negative rho (up, down):  0.170E-01 0.560E-02
     Starting wfc are  113 atomic wfcs

     total cpu time spent up to now is    273.74 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.40
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     error while writing to file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100218/aef2edf9/attachment-0001.htm 

From balducci at univ.trieste.it  Thu Feb 18 18:33:27 2010
From: balducci at univ.trieste.it (balducci at univ.trieste.it)
Date: Thu, 18 Feb 2010 18:33:27 +0100
Subject: [Pw_forum] allow na>99 in write_ns.f90
Message-ID: <18155.1266514431@dschgrazlin2.units.it>

dear developers,

in write_ns.f90 (latest official release 4.1.2) there are 2 lines that fail to
print when na>99. The following allows na values up to 9999:

diff -c PW/write_ns.f90.ORIG PW/write_ns.f90
*** PW/write_ns.f90.ORIG	Thu Feb 18 17:08:51 2010
--- PW/write_ns.f90	Thu Feb 18 17:08:51 2010
***************
*** 49,55 ****
             end do
          end do
          if (nspin.eq.1) nsuma = 2.d0 * nsuma
!         WRITE( stdout,'(a,1x,i2,2x,a,f11.7)') 'atom', na, ' Tr[ns(na)]= ', nsuma
          nsum = nsum + nsuma
          do is = 1, nspin
             do m1 = 1, ldim
--- 49,55 ----
             end do
          end do
          if (nspin.eq.1) nsuma = 2.d0 * nsuma
!         WRITE( stdout,'(a,1x,i4,2x,a,f11.7)') 'atom', na, ' Tr[ns(na)]= ', nsuma
          nsum = nsum + nsuma
          do is = 1, nspin
             do m1 = 1, ldim
***************
*** 58,64 ****
                enddo
             enddo
             call cdiagh(ldim, f, ldmx, lambda, vet)
!            WRITE( stdout,'(a,1x,i2,2x,a,1x,i2)') 'atom', na, 'spin', is
             WRITE( stdout,'(a,7f10.7)') 'eigenvalues: ',(lambda(m1),m1=1,ldim)
             WRITE( stdout,*) 'eigenvectors'
             do m2 = 1, ldim
--- 58,64 ----
                enddo
             enddo
             call cdiagh(ldim, f, ldmx, lambda, vet)
!            WRITE( stdout,'(a,1x,i4,2x,a,1x,i2)') 'atom', na, 'spin', is
             WRITE( stdout,'(a,7f10.7)') 'eigenvalues: ',(lambda(m1),m1=1,ldim)
             WRITE( stdout,*) 'eigenvectors'
             do m2 = 1, ldim



thanks for your valuable work!
ciao
gabriele

-- 
Gabriele Balducci - Dipartimento di Scienze Chimiche - Via L. Giorgieri 1
I-34127 TRIESTE tel: I-040-5583957 fax: I-040-5583903 e-mail: balducci at units.it
Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html

From ceresoli at MIT.EDU  Thu Feb 18 18:00:00 2010
From: ceresoli at MIT.EDU (Davide Ceresoli)
Date: Thu, 18 Feb 2010 12:00:00 -0500
Subject: [Pw_forum] Cecam Tutorial: Computational spectroscopy using Quantum
 Espresso and related codes
Message-ID: <4B7D7210.1040603@mit.edu>

Dear Colleagues,

We would like to draw your attention to the upcoming CECAM Tutorial
"Computational spectroscopy using Quantum Espresso and related codes",
to be held in SISSA, Trieste, Italy, July 26-30, 2010.

With this tutorial, we want to give the basis for the simulation of
spectra in complex molecular and nanostructured systems using approaches
based on density functional theory, including "beyond-DFT" methods such
as time-dependent DFT and many-body perturbation theory, implemented on
a pseudo-potential plane-waves basis framework.

We will focus on a comprehensive set of probes. The preliminary program
of the tutorial is:

Day 1 - July, 26th 2010
Vibrational spectroscopies: neutron, infrared, Raman

Day 2 - July, 27th 2010
Magnetic resonance spectroscopies: NMR and EPR

Day 3 - July, 28th 2010
Core electrons spectroscopies: XPS and XAS

Day 4 - July, 29th 2010
Electron spectroscopies: direct and inverse photo-emission

Day 5 - July, 30th 2010
Optical spectroscopies: light absorption and circular dichroism

As the final goal of theoretical spectroscopy is the comparison with
the corresponding experimental results, we will also provide a brief
introduction from the experimental point of view. As the possibility
of performing such calculations in large model structures has been due
to the introduction of new algorithms, we will also focus on the recent
advances in electronic structure techniques.

For the practical sessions, we will mainly use the packages of the
Quantum-Espresso distribution.

We plan to cover the accommodation expenses of all the participants.
Applications should be submitted online at:

http://www.cecam.org/workshop-483.html

before *May 1st 2010*. Decisions about acceptance will be communicated
shortly thereafter.

Greetings,
     P. Umari, D. Ceresoli and D. Prendergast


From pholvey at gmail.com  Thu Feb 18 18:11:19 2010
From: pholvey at gmail.com (Patrick Holvey)
Date: Thu, 18 Feb 2010 12:11:19 -0500
Subject: [Pw_forum] From davcio: error #10
In-Reply-To: <4011cd661002180828n4ab5b7abwa988bdbae3cac518@mail.gmail.com>
References: <4011cd661002152139x43e1866jc222667bb64b742b@mail.gmail.com>
	<4011cd661002180001w211b5210ud4d234c82854b7f5@mail.gmail.com>
	<4011cd661002180828n4ab5b7abwa988bdbae3cac518@mail.gmail.com>
Message-ID: <4011cd661002180911n3fd54b88w3d6f9816cc8fe504@mail.gmail.com>

Good morning everyone!  I'm new at this so I hope this posts properly.

I'm attempting to perform an SCF calculation on an Au slab with a single
polarized ion above it.  However, every instance crashes with the error from
davcio: error #10.  I've included both the input and output files below.
This error results from, according to what I've found in this forum results
from corrupted wavefiles?  I have all permissions necessary on this
environment and the disk is not dying, so those options are out.  Any help
in the matter would be greatly appreciated.

Many Thanks,

Patrick Holvey
University of Notre Dame

INPUT:
----------------------------------------------------------
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/dscratch/pholvey/espresso/tmp3' ,
                  pseudo_dir = '/afs/
crc.nd.edu/group/gezelter/espresso/4.1.2/peudo' ,
                      prefix = 'AuSlab-li+-10.5' ,
                       nstep = 200 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                  wf_collect = .true. ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 30.0,
                   celldm(3) = 2.979,
                         nat = 13,
                        ntyp = 2,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                  tot_charge = 1.000000,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.2,
   starting_magnetization(2) = 0.5,
   starting_magnetization(3) = 1.0,
 /
 &ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.4D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
   Au  196.96569  Au.pbe-nd-rrkjus.UPF
   Li  6.941 Li.pbe-s-mt.UPF
ATOMIC_POSITIONS angstrom
Li       2.774511948   0.000118907   15.44640680    1   1   1
Au       2.775000000   1.602000000   0.000000000    0   0   0
Au       0.000000000   3.204000000   2.265000000    0   0   0
Au       0.000095442   0.000159091   4.946851613    0   0   0
Au       1.387000000   4.005000000   0.000000000    0   0   0
Au       1.387000000   0.801000000   2.265000000    0   0   0
Au      -1.387039610   2.402849200   4.946626283    0   0   0
Au      -1.387000000   4.005000000   0.000000000    0   0   0
Au       4.162000000   0.801000000   2.265000000    0   0   0
Au       1.387455156   2.402979759   4.946182797    0   0   0
Au       0.000000000   1.602000000   0.000000000    0   0   0
Au       2.775000000   3.204000000   2.265000000    0   0   0
Au       2.774511948   0.000118907   4.946406801    0   0   0
K_POINTS automatic
  4 4 1   1 1 1


OUTPUT:
-------------------------------------------------------------------
     Program PWSCF     v.4.1.2  starts ...
     Today is 15Feb2010 at 23:39:52

     Parallel version (MPI)

     Number of processors in use:      16
     R & G space division:  proc/pool =   16

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     Current dimensions of program pwscf are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
Warning: card  &IONS ignored
Warning: card                 ION_DYNAMICS = 'BFGS' , ignored
Warning: card  / ignored

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a parallel distributed memory algorithm will be used,
     eigenstates matrixes will be distributed block like on
     ortho sub-group =    4*   4 procs


     Planes per process (thick) : nr3 =500 npp =  32 ncplane =32400
     Planes per process (smooth): nr3s=320 npps=  20 ncplanes=11664

     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    32   1162   382028   20    465    96661    123    13177
        2    32   1163   382035   20    465    96645    123    13177
        3    32   1163   382035   20    465    96625    122    13172
        4    32   1163   382037   20    465    96639    122    13172
        5    31   1162   382022   20    465    96633    122    13172
        6    31   1162   382022   20    465    96641    122    13172
        7    31   1162   382022   20    465    96633    124    13176
        8    31   1162   382022   20    465    96643    124    13176
        9    31   1162   382022   20    465    96623    124    13176
       10    31   1162   382022   20    466    96666    123    13173
       11    31   1163   382035   20    466    96688    123    13173
       12    31   1163   382035   20    466    96694    123    13175
       13    31   1163   382035   20    466    96680    123    13175
       14    31   1163   382035   20    466    96662    124    13172
       15    31   1163   382035   20    466    96688    124    13172
       16    31   1163   382035   20    466    96684    123    13175
     tot    500  18601  6112477  320   7447  1546505   1969   210785



     bravais-lattice index     =            4
     lattice parameter (a_0)   =      30.0000  a.u.
     unit-cell volume          =   69657.0213 (a.u.)^3
     number of atoms/cell      =           13
     number of atomic types    =            2
     number of electrons       =       134.00
     number of Kohn-Sham states=           80
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.4000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PBE  PBE (1434)

     celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=   2.979000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )
               a(2) = ( -0.500000  0.866025  0.000000 )
               a(3) = (  0.000000  0.000000  2.979000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.577350  0.000000 )
               b(2) = (  0.000000  1.154701  0.000000 )
               b(3) = (  0.000000  0.000000  0.335683 )


     PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1279 points,  3 beta functions with:
                l(1) =   2
                l(2) =   2
                l(3) =   1
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  881 points,  1 beta functions with:
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        Au            11.00   196.96569     Au( 1.00)
        Li             3.00     6.94100     Li( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        Au           0.200
        Li           0.500

     No symmetry!

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Li  tau(  1) = (   0.1747689   0.0000075   0.9729826  )
         2           Au  tau(  2) = (   0.1747997   0.1009114   0.0000000  )
         3           Au  tau(  3) = (   0.0000000   0.2018228   0.1426743  )
         4           Au  tau(  4) = (   0.0000060   0.0000100   0.3116065  )
         5           Au  tau(  5) = (   0.0873683   0.2522784   0.0000000  )
         6           Au  tau(  6) = (   0.0873683   0.0504557   0.1426743  )
         7           Au  tau(  7) = (  -0.0873708   0.1513576   0.3115923  )
         8           Au  tau(  8) = (  -0.0873683   0.2522784   0.0000000  )
         9           Au  tau(  9) = (   0.2621680   0.0504557   0.1426743  )
        10           Au  tau( 10) = (   0.0873970   0.1513658   0.3115644  )
        11           Au  tau( 11) = (   0.0000000   0.1009114   0.0000000  )
        12           Au  tau( 12) = (   0.1747997   0.2018228   0.1426743  )
        13           Au  tau( 13) = (   0.1747689   0.0000075   0.3115785  )

     number of k points=   48  gaussian broad. (Ry)=  0.0200     ngauss =
1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.2165064  -0.1678416), wk =   0.0416667
        k(    2) = (   0.1250000   0.5051815  -0.1678416), wk =   0.0416667
        k(    3) = (   0.1250000  -0.3608439  -0.1678416), wk =   0.0416667
        k(    4) = (   0.1250000  -0.0721688  -0.1678416), wk =   0.0416667
        k(    5) = (   0.3750000   0.6495191  -0.1678416), wk =   0.0416667
        k(    6) = (   0.3750000  -0.2165064  -0.1678416), wk =   0.0416667
        k(    7) = (  -0.1250000   0.2165064   0.1678416), wk =   0.0416667
        k(    8) = (   0.2500000   0.0000000  -0.1678416), wk =   0.0416667
        k(    9) = (  -0.1250000   0.5051815   0.1678416), wk =   0.0416667
        k(   10) = (  -0.3750000   0.3608439  -0.1678416), wk =   0.0416667
        k(   11) = (   0.5000000   0.1443376  -0.1678416), wk =   0.0416667
        k(   12) = (  -0.3750000  -0.3608439   0.1678416), wk =   0.0416667
        k(   13) = (   0.5000000  -0.1443376   0.1678416), wk =   0.0416667
        k(   14) = (  -0.1250000  -0.3608439   0.1678416), wk =   0.0416667
        k(   15) = (   0.3750000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   16) = (  -0.2500000  -0.2886751  -0.1678416), wk =   0.0416667
        k(   17) = (   0.3750000   0.0721688   0.1678416), wk =   0.0416667
        k(   18) = (  -0.2500000   0.2886751   0.1678416), wk =   0.0416667
        k(   19) = (  -0.1250000  -0.0721688   0.1678416), wk =   0.0416667
        k(   20) = (   0.0000000  -0.1443376  -0.1678416), wk =   0.0416667
        k(   21) = (  -0.3750000   0.6495191   0.1678416), wk =   0.0416667
        k(   22) = (   0.7500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   23) = (  -0.3750000  -0.2165064   0.1678416), wk =   0.0416667
        k(   24) = (   0.0000000  -0.4330127  -0.1678416), wk =   0.0416667
        k(   25) = (   0.1250000   0.2165064  -0.1678416), wk =   0.0416667
        k(   26) = (   0.1250000   0.5051815  -0.1678416), wk =   0.0416667
        k(   27) = (   0.1250000  -0.3608439  -0.1678416), wk =   0.0416667
        k(   28) = (   0.1250000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   29) = (   0.3750000   0.6495191  -0.1678416), wk =   0.0416667
        k(   30) = (   0.3750000  -0.2165064  -0.1678416), wk =   0.0416667
        k(   31) = (  -0.1250000   0.2165064   0.1678416), wk =   0.0416667
        k(   32) = (   0.2500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   33) = (  -0.1250000   0.5051815   0.1678416), wk =   0.0416667
        k(   34) = (  -0.3750000   0.3608439  -0.1678416), wk =   0.0416667
        k(   35) = (   0.5000000   0.1443376  -0.1678416), wk =   0.0416667
        k(   36) = (  -0.3750000  -0.3608439   0.1678416), wk =   0.0416667
        k(   37) = (   0.5000000  -0.1443376   0.1678416), wk =   0.0416667
        k(   38) = (  -0.1250000  -0.3608439   0.1678416), wk =   0.0416667
        k(   39) = (   0.3750000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   40) = (  -0.2500000  -0.2886751  -0.1678416), wk =   0.0416667
        k(   41) = (   0.3750000   0.0721688   0.1678416), wk =   0.0416667
        k(   42) = (  -0.2500000   0.2886751   0.1678416), wk =   0.0416667
        k(   43) = (  -0.1250000  -0.0721688   0.1678416), wk =   0.0416667
        k(   44) = (   0.0000000  -0.1443376  -0.1678416), wk =   0.0416667
        k(   45) = (  -0.3750000   0.6495191   0.1678416), wk =   0.0416667
        k(   46) = (   0.7500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   47) = (  -0.3750000  -0.2165064   0.1678416), wk =   0.0416667
        k(   48) = (   0.0000000  -0.4330127  -0.1678416), wk =   0.0416667

     G cutoff = 6839.1799  (6112477 G-vectors)     FFT grid: (180,180,500)
     G cutoff = 2735.6720  (1546505 G-vectors)  smooth grid: (108,108,320)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        14.81 Mb     (  12134,  80)
        NL pseudopotentials            29.07 Mb     (  12134, 157)
        Each V/rho on FFT grid         31.64 Mb     (1036800,   2)
        Each G-vector array             2.91 Mb     ( 382028)
        G-vector shells                 1.02 Mb     ( 133817)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        59.25 Mb     (  12134, 320)
        Each subspace H/S matrix        1.56 Mb     (    320, 320)
        Each <psi_i|beta_j> matrix      0.19 Mb     (    157,  80)
        Arrays for rho mixing         126.56 Mb     (1036800,   8)

     Check: negative/imaginary core charge=   -0.000006    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.017143
     Check: negative starting charge=(component2):   -0.005642

     starting charge  134.96666, renormalised to  134.00000

     negative rho (up, down):  0.170E-01 0.560E-02
     Starting wfc are  113 atomic wfcs

     total cpu time spent up to now is    273.74 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.40
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     error while writing to file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100218/ddf540ef/attachment-0001.htm 

From nnlinh at sissa.it  Thu Feb 18 18:19:23 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Thu, 18 Feb 2010 18:19:23 +0100
Subject: [Pw_forum] From davcio: error #10
In-Reply-To: <4011cd661002180828n4ab5b7abwa988bdbae3cac518@mail.gmail.com>
References: <4011cd661002152139x43e1866jc222667bb64b742b@mail.gmail.com>	<4011cd661002180001w211b5210ud4d234c82854b7f5@mail.gmail.com>
	<4011cd661002180828n4ab5b7abwa988bdbae3cac518@mail.gmail.com>
Message-ID: <4B7D769B.70300@sissa.it>

Patrick Holvey wrote:
> Good morning everyone!  I'm new at this so I hope this posts properly. 
>
> I'm attempting to perform an SCF calculation on an Au slab with a 
> single polarized ion above it.  However, every instance crashes with 
> the error from davcio: error #10.
That error is induced by either error in writing or reading to/from 
output files or corruption of job. It seems to be 2nd case in your problem.

I have a look on your input file, and find out that the value of 
celldm(1) is too large. It not only makes that supercell does not 
present the slab model in the right way but also stops running of pw.x 
because of needed too much memory of RAM.

Let recalculate celldm(1) and celldm(3), I assume  celldm(1) = 10.50 
Bohr and celldm(3) = 4.979, You will have a right slab model and the run 
will work well.

 Linh

>   I've included both the input and output files below.  This error 
> results from, according to what I've found in this forum results from 
> corrupted wavefiles?  I have all permissions necessary on this 
> environment and the disk is not dying, so those options are out.  Any 
> help in the matter would be greatly appreciated.


>
> Many Thanks,
>
> Patrick Holvey
> University of Notre Dame
>
> INPUT:
> ----------------------------------------------------------
>  &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/dscratch/pholvey/espresso/tmp3' ,
>                   pseudo_dir = 
> '/afs/crc.nd.edu/group/gezelter/espresso/4.1.2/peudo 
> <http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo>' ,
>                       prefix = 'AuSlab-li+-10.5' ,
>                        nstep = 200 ,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>                   wf_collect = .true. ,
>  /
>  &SYSTEM
>                        ibrav = 4,
>                    celldm(1) = 30.0,
>                    celldm(3) = 2.979,
>                          nat = 13,
>                         ntyp = 2,
>                      ecutwfc = 30 ,
>                      ecutrho = 300 ,
>                   tot_charge = 1.000000,
>                  occupations = 'smearing' ,
>                      degauss = 0.02 ,
>                     smearing = 'methfessel-paxton' ,
>                        nspin = 2 ,
>    starting_magnetization(1) = 0.2,
>    starting_magnetization(2) = 0.5,
>    starting_magnetization(3) = 1.0,
>  /
>  &ELECTRONS
>                     conv_thr = 1.D-6 ,
>                  mixing_beta = 0.4D0 ,
>              diagonalization = 'david' ,
>  /
>  &IONS
>                 ion_dynamics = 'bfgs' ,
>  /
> ATOMIC_SPECIES
>    Au  196.96569  Au.pbe-nd-rrkjus.UPF
>    Li  6.941 Li.pbe-s-mt.UPF
> ATOMIC_POSITIONS angstrom
> Li       2.774511948   0.000118907   15.44640680    1   1   1
> Au       2.775000000   1.602000000   0.000000000    0   0   0
> Au       0.000000000   3.204000000   2.265000000    0   0   0
> Au       0.000095442   0.000159091   4.946851613    0   0   0
> Au       1.387000000   4.005000000   0.000000000    0   0   0
> Au       1.387000000   0.801000000   2.265000000    0   0   0
> Au      -1.387039610   2.402849200   4.946626283    0   0   0
> Au      -1.387000000   4.005000000   0.000000000    0   0   0
> Au       4.162000000   0.801000000   2.265000000    0   0   0
> Au       1.387455156   2.402979759   4.946182797    0   0   0
> Au       0.000000000   1.602000000   0.000000000    0   0   0
> Au       2.775000000   3.204000000   2.265000000    0   0   0
> Au       2.774511948   0.000118907   4.946406801    0   0   0
> K_POINTS automatic
>   4 4 1   1 1 1
>
>
> OUTPUT:
> -------------------------------------------------------------------
>      Program PWSCF     v.4.1.2  starts ...
>      Today is 15Feb2010 at 23:39:52
>
>      Parallel version (MPI)
>
>      Number of processors in use:      16
>      R & G space division:  proc/pool =   16
>
>      For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>
>      Current dimensions of program pwscf are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Waiting for input...
> Warning: card  &IONS ignored
> Warning: card                 ION_DYNAMICS = 'BFGS' , ignored
> Warning: card  / ignored
>
>      Subspace diagonalization in iterative solution of the eigenvalue 
> problem:
>      a parallel distributed memory algorithm will be used,
>      eigenstates matrixes will be distributed block like on
>      ortho sub-group =    4*   4 procs
>
>
>      Planes per process (thick) : nr3 =500 npp =  32 ncplane =32400
>      Planes per process (smooth): nr3s=320 npps=  20 ncplanes=11664
>
>      Proc/  planes cols     G    planes cols    G      columns  G
>      Pool       (dense grid)       (smooth grid)      (wavefct grid)
>         1    32   1162   382028   20    465    96661    123    13177
>         2    32   1163   382035   20    465    96645    123    13177
>         3    32   1163   382035   20    465    96625    122    13172
>         4    32   1163   382037   20    465    96639    122    13172
>         5    31   1162   382022   20    465    96633    122    13172
>         6    31   1162   382022   20    465    96641    122    13172
>         7    31   1162   382022   20    465    96633    124    13176
>         8    31   1162   382022   20    465    96643    124    13176
>         9    31   1162   382022   20    465    96623    124    13176
>        10    31   1162   382022   20    466    96666    123    13173
>        11    31   1163   382035   20    466    96688    123    13173
>        12    31   1163   382035   20    466    96694    123    13175
>        13    31   1163   382035   20    466    96680    123    13175
>        14    31   1163   382035   20    466    96662    124    13172
>        15    31   1163   382035   20    466    96688    124    13172
>        16    31   1163   382035   20    466    96684    123    13175
>      tot    500  18601  6112477  320   7447  1546505   1969   210785
>
>
>
>      bravais-lattice index     =            4
>      lattice parameter (a_0)   =      30.0000  a.u.
>      unit-cell volume          =   69657.0213 (a.u.)^3
>      number of atoms/cell      =           13
>      number of atomic types    =            2
>      number of electrons       =       134.00
>      number of Kohn-Sham states=           80
>      kinetic-energy cutoff     =      30.0000  Ry
>      charge density cutoff     =     300.0000  Ry
>      convergence threshold     =      1.0E-06
>      mixing beta               =       0.4000
>      number of iterations used =            8  plain     mixing
>      Exchange-correlation      = SLA  PW   PBE  PBE (1434)
>
>      celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=   2.979000
>      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
>
>      crystal axes: (cart. coord. in units of a_0)
>                a(1) = (  1.000000  0.000000  0.000000 )
>                a(2) = ( -0.500000  0.866025  0.000000 )
>                a(3) = (  0.000000  0.000000  2.979000 )
>
>      reciprocal axes: (cart. coord. in units 2 pi/a_0)
>                b(1) = (  1.000000  0.577350  0.000000 )
>                b(2) = (  0.000000  1.154701  0.000000 )
>                b(3) = (  0.000000  0.000000  0.335683 )
>
>
>      PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF
>      Pseudo is Ultrasoft + core correction, Zval = 11.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of 1279 points,  3 beta functions with:
>                 l(1) =   2
>                 l(2) =   2
>                 l(3) =   1
>      Q(r) pseudized with 0 coefficients
>
>
>      PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF
>      Pseudo is Norm-conserving, Zval =  3.0
>      Generated by new atomic code, or converted to UPF format
>      Using radial grid of  881 points,  1 beta functions with:
>                 l(1) =   0
>
>      atomic species   valence    mass     pseudopotential
>         Au            11.00   196.96569     Au( 1.00)
>         Li             3.00     6.94100     Li( 1.00)
>
>      Starting magnetic structure
>      atomic species   magnetization
>         Au           0.200
>         Li           0.500
>
>      No symmetry!
>
>    Cartesian axes
>
>      site n.     atom                  positions (a_0 units)
>          1           Li  tau(  1) = (   0.1747689   0.0000075   
> 0.9729826  )
>          2           Au  tau(  2) = (   0.1747997   0.1009114   
> 0.0000000  )
>          3           Au  tau(  3) = (   0.0000000   0.2018228   
> 0.1426743  )
>          4           Au  tau(  4) = (   0.0000060   0.0000100   
> 0.3116065  )
>          5           Au  tau(  5) = (   0.0873683   0.2522784   
> 0.0000000  )
>          6           Au  tau(  6) = (   0.0873683   0.0504557   
> 0.1426743  )
>          7           Au  tau(  7) = (  -0.0873708   0.1513576   
> 0.3115923  )
>          8           Au  tau(  8) = (  -0.0873683   0.2522784   
> 0.0000000  )
>          9           Au  tau(  9) = (   0.2621680   0.0504557   
> 0.1426743  )
>         10           Au  tau( 10) = (   0.0873970   0.1513658   
> 0.3115644  )
>         11           Au  tau( 11) = (   0.0000000   0.1009114   
> 0.0000000  )
>         12           Au  tau( 12) = (   0.1747997   0.2018228   
> 0.1426743  )
>         13           Au  tau( 13) = (   0.1747689   0.0000075   
> 0.3115785  )
>
>      number of k points=   48  gaussian broad. (Ry)=  0.0200     
> ngauss =   1
>                        cart. coord. in units 2pi/a_0
>         k(    1) = (   0.1250000   0.2165064  -0.1678416), wk =   
> 0.0416667
>         k(    2) = (   0.1250000   0.5051815  -0.1678416), wk =   
> 0.0416667
>         k(    3) = (   0.1250000  -0.3608439  -0.1678416), wk =   
> 0.0416667
>         k(    4) = (   0.1250000  -0.0721688  -0.1678416), wk =   
> 0.0416667
>         k(    5) = (   0.3750000   0.6495191  -0.1678416), wk =   
> 0.0416667
>         k(    6) = (   0.3750000  -0.2165064  -0.1678416), wk =   
> 0.0416667
>         k(    7) = (  -0.1250000   0.2165064   0.1678416), wk =   
> 0.0416667
>         k(    8) = (   0.2500000   0.0000000  -0.1678416), wk =   
> 0.0416667
>         k(    9) = (  -0.1250000   0.5051815   0.1678416), wk =   
> 0.0416667
>         k(   10) = (  -0.3750000   0.3608439  -0.1678416), wk =   
> 0.0416667
>         k(   11) = (   0.5000000   0.1443376  -0.1678416), wk =   
> 0.0416667
>         k(   12) = (  -0.3750000  -0.3608439   0.1678416), wk =   
> 0.0416667
>         k(   13) = (   0.5000000  -0.1443376   0.1678416), wk =   
> 0.0416667
>         k(   14) = (  -0.1250000  -0.3608439   0.1678416), wk =   
> 0.0416667
>         k(   15) = (   0.3750000  -0.0721688  -0.1678416), wk =   
> 0.0416667
>         k(   16) = (  -0.2500000  -0.2886751  -0.1678416), wk =   
> 0.0416667
>         k(   17) = (   0.3750000   0.0721688   0.1678416), wk =   
> 0.0416667
>         k(   18) = (  -0.2500000   0.2886751   0.1678416), wk =   
> 0.0416667
>         k(   19) = (  -0.1250000  -0.0721688   0.1678416), wk =   
> 0.0416667
>         k(   20) = (   0.0000000  -0.1443376  -0.1678416), wk =   
> 0.0416667
>         k(   21) = (  -0.3750000   0.6495191   0.1678416), wk =   
> 0.0416667
>         k(   22) = (   0.7500000   0.0000000  -0.1678416), wk =   
> 0.0416667
>         k(   23) = (  -0.3750000  -0.2165064   0.1678416), wk =   
> 0.0416667
>         k(   24) = (   0.0000000  -0.4330127  -0.1678416), wk =   
> 0.0416667
>         k(   25) = (   0.1250000   0.2165064  -0.1678416), wk =   
> 0.0416667
>         k(   26) = (   0.1250000   0.5051815  -0.1678416), wk =   
> 0.0416667
>         k(   27) = (   0.1250000  -0.3608439  -0.1678416), wk =   
> 0.0416667
>         k(   28) = (   0.1250000  -0.0721688  -0.1678416), wk =   
> 0.0416667
>         k(   29) = (   0.3750000   0.6495191  -0.1678416), wk =   
> 0.0416667
>         k(   30) = (   0.3750000  -0.2165064  -0.1678416), wk =   
> 0.0416667
>         k(   31) = (  -0.1250000   0.2165064   0.1678416), wk =   
> 0.0416667
>         k(   32) = (   0.2500000   0.0000000  -0.1678416), wk =   
> 0.0416667
>         k(   33) = (  -0.1250000   0.5051815   0.1678416), wk =   
> 0.0416667
>         k(   34) = (  -0.3750000   0.3608439  -0.1678416), wk =   
> 0.0416667
>         k(   35) = (   0.5000000   0.1443376  -0.1678416), wk =   
> 0.0416667
>         k(   36) = (  -0.3750000  -0.3608439   0.1678416), wk =   
> 0.0416667
>         k(   37) = (   0.5000000  -0.1443376   0.1678416), wk =   
> 0.0416667
>         k(   38) = (  -0.1250000  -0.3608439   0.1678416), wk =   
> 0.0416667
>         k(   39) = (   0.3750000  -0.0721688  -0.1678416), wk =   
> 0.0416667
>         k(   40) = (  -0.2500000  -0.2886751  -0.1678416), wk =   
> 0.0416667
>         k(   41) = (   0.3750000   0.0721688   0.1678416), wk =   
> 0.0416667
>         k(   42) = (  -0.2500000   0.2886751   0.1678416), wk =   
> 0.0416667
>         k(   43) = (  -0.1250000  -0.0721688   0.1678416), wk =   
> 0.0416667
>         k(   44) = (   0.0000000  -0.1443376  -0.1678416), wk =   
> 0.0416667
>         k(   45) = (  -0.3750000   0.6495191   0.1678416), wk =   
> 0.0416667
>         k(   46) = (   0.7500000   0.0000000  -0.1678416), wk =   
> 0.0416667
>         k(   47) = (  -0.3750000  -0.2165064   0.1678416), wk =   
> 0.0416667
>         k(   48) = (   0.0000000  -0.4330127  -0.1678416), wk =   
> 0.0416667
>
>      G cutoff = 6839.1799  (6112477 G-vectors)     FFT grid: (180,180,500)
>      G cutoff = 2735.6720  (1546505 G-vectors)  smooth grid: (108,108,320)
>
>      Largest allocated arrays     est. size (Mb)     dimensions
>         Kohn-Sham Wavefunctions        14.81 Mb     (  12134,  80)
>         NL pseudopotentials            29.07 Mb     (  12134, 157)
>         Each V/rho on FFT grid         31.64 Mb     (1036800,   2)
>         Each G-vector array             2.91 Mb     ( 382028)
>         G-vector shells                 1.02 Mb     ( 133817)
>      Largest temporary arrays     est. size (Mb)     dimensions
>         Auxiliary wavefunctions        59.25 Mb     (  12134, 320)
>         Each subspace H/S matrix        1.56 Mb     (    320, 320)
>         Each <psi_i|beta_j> matrix      0.19 Mb     (    157,  80)
>         Arrays for rho mixing         126.56 Mb     (1036800,   8)
>
>      Check: negative/imaginary core charge=   -0.000006    0.000000
>
>      Initial potential from superposition of free atoms
>      Check: negative starting charge=(component1):   -0.017143
>      Check: negative starting charge=(component2):   -0.005642
>
>      starting charge  134.96666, renormalised to  134.00000
>
>      negative rho (up, down):  0.170E-01 0.560E-02
>      Starting wfc are  113 atomic wfcs
>
>      total cpu time spent up to now is    273.74 secs
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    30.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from davcio : error #        10
>      error while writing to file
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From giannozz at democritos.it  Thu Feb 18 21:16:25 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 18 Feb 2010 21:16:25 +0100
Subject: [Pw_forum] From davcio: error #10
In-Reply-To: <4011cd661002180911n3fd54b88w3d6f9816cc8fe504@mail.gmail.com>
References: <4011cd661002152139x43e1866jc222667bb64b742b@mail.gmail.com>
	<4011cd661002180001w211b5210ud4d234c82854b7f5@mail.gmail.com>
	<4011cd661002180828n4ab5b7abwa988bdbae3cac518@mail.gmail.com>
	<4011cd661002180911n3fd54b88w3d6f9816cc8fe504@mail.gmail.com>
Message-ID: <3FC7D951-4831-43D5-AFE2-8A6D57B52535@democritos.it>


On Feb 18, 2010, at 18:11 , Patrick Holvey wrote:

> Good morning

good night

> every instance crashes with the error from davcio: error #10 [...]
> I have all permissions necessary on this environment and the disk  
> is not dying

the disk is maybe not dying, but are you sure it works properly? You  
are writing
a bunch of data from each processor (even if you set wf_collect=.true.,
wavefunctions are collected only at the end of the scf cycle if I  
remember
correctly). Is "outdir" existing and writable from all processors?  
Are you
writing to local disks or via the network?

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From pholvey at gmail.com  Sat Feb 20 01:51:58 2010
From: pholvey at gmail.com (Patrick Holvey)
Date: Fri, 19 Feb 2010 19:51:58 -0500
Subject: [Pw_forum] From davcio: error #10
In-Reply-To: <4B7D769B.70300@sissa.it>
References: <4011cd661002152139x43e1866jc222667bb64b742b@mail.gmail.com>
	<4011cd661002180001w211b5210ud4d234c82854b7f5@mail.gmail.com>
	<4011cd661002180828n4ab5b7abwa988bdbae3cac518@mail.gmail.com>
	<4B7D769B.70300@sissa.it>
Message-ID: <4011cd661002191651m396ac30m3e06e835a8476297@mail.gmail.com>

Thanks for all of the assistance everyone.

Linh, I tried out your suggestions and it worked like a charm.  I was
wondering if you would explain to me how you arrived at those numbers and
why they worked while the prior ones did not.  Further, I'm going to be
moving the ion closer to the surface in future calculations.  Will I have to
recalculate those numbers or am I ok to keep them as they are now?

Many thanks,

Patrick Holvey
University of Notre Dame

On Thu, Feb 18, 2010 at 12:19 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:

> Patrick Holvey wrote:
> > Good morning everyone!  I'm new at this so I hope this posts properly.
> >
> > I'm attempting to perform an SCF calculation on an Au slab with a
> > single polarized ion above it.  However, every instance crashes with
> > the error from davcio: error #10.
> That error is induced by either error in writing or reading to/from
> output files or corruption of job. It seems to be 2nd case in your problem.
>
> I have a look on your input file, and find out that the value of
> celldm(1) is too large. It not only makes that supercell does not
> present the slab model in the right way but also stops running of pw.x
> because of needed too much memory of RAM.
>
> Let recalculate celldm(1) and celldm(3), I assume  celldm(1) = 10.50
> Bohr and celldm(3) = 4.979, You will have a right slab model and the run
> will work well.
>
>  Linh
>
> >   I've included both the input and output files below.  This error
> > results from, according to what I've found in this forum results from
> > corrupted wavefiles?  I have all permissions necessary on this
> > environment and the disk is not dying, so those options are out.  Any
> > help in the matter would be greatly appreciated.
>
>
> >
> > Many Thanks,
> >
> > Patrick Holvey
> > University of Notre Dame
> >
> > INPUT:
> > ----------------------------------------------------------
> >  &CONTROL
> >                  calculation = 'scf' ,
> >                 restart_mode = 'from_scratch' ,
> >                       outdir = '/dscratch/pholvey/espresso/tmp3' ,
> >                   pseudo_dir =
> > '/afs/crc.nd.edu/group/gezelter/espresso/4.1.2/peudo
> > <http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo>' ,
> >                       prefix = 'AuSlab-li+-10.5' ,
> >                        nstep = 200 ,
> >                      tstress = .true. ,
> >                      tprnfor = .true. ,
> >                   wf_collect = .true. ,
> >  /
> >  &SYSTEM
> >                        ibrav = 4,
> >                    celldm(1) = 30.0,
> >                    celldm(3) = 2.979,
> >                          nat = 13,
> >                         ntyp = 2,
> >                      ecutwfc = 30 ,
> >                      ecutrho = 300 ,
> >                   tot_charge = 1.000000,
> >                  occupations = 'smearing' ,
> >                      degauss = 0.02 ,
> >                     smearing = 'methfessel-paxton' ,
> >                        nspin = 2 ,
> >    starting_magnetization(1) = 0.2,
> >    starting_magnetization(2) = 0.5,
> >    starting_magnetization(3) = 1.0,
> >  /
> >  &ELECTRONS
> >                     conv_thr = 1.D-6 ,
> >                  mixing_beta = 0.4D0 ,
> >              diagonalization = 'david' ,
> >  /
> >  &IONS
> >                 ion_dynamics = 'bfgs' ,
> >  /
> > ATOMIC_SPECIES
> >    Au  196.96569  Au.pbe-nd-rrkjus.UPF
> >    Li  6.941 Li.pbe-s-mt.UPF
> > ATOMIC_POSITIONS angstrom
> > Li       2.774511948   0.000118907   15.44640680    1   1   1
> > Au       2.775000000   1.602000000   0.000000000    0   0   0
> > Au       0.000000000   3.204000000   2.265000000    0   0   0
> > Au       0.000095442   0.000159091   4.946851613    0   0   0
> > Au       1.387000000   4.005000000   0.000000000    0   0   0
> > Au       1.387000000   0.801000000   2.265000000    0   0   0
> > Au      -1.387039610   2.402849200   4.946626283    0   0   0
> > Au      -1.387000000   4.005000000   0.000000000    0   0   0
> > Au       4.162000000   0.801000000   2.265000000    0   0   0
> > Au       1.387455156   2.402979759   4.946182797    0   0   0
> > Au       0.000000000   1.602000000   0.000000000    0   0   0
> > Au       2.775000000   3.204000000   2.265000000    0   0   0
> > Au       2.774511948   0.000118907   4.946406801    0   0   0
> > K_POINTS automatic
> >   4 4 1   1 1 1
> >
> >
> > OUTPUT:
> > -------------------------------------------------------------------
> >      Program PWSCF     v.4.1.2  starts ...
> >      Today is 15Feb2010 at 23:39:52
> >
> >      Parallel version (MPI)
> >
> >      Number of processors in use:      16
> >      R & G space division:  proc/pool =   16
> >
> >      For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or
> PAW
> >
> >      Current dimensions of program pwscf are:
> >      Max number of different atomic species (ntypx) = 10
> >      Max number of k-points (npk) =  40000
> >      Max angular momentum in pseudopotentials (lmaxx) =  3
> >      Waiting for input...
> > Warning: card  &IONS ignored
> > Warning: card                 ION_DYNAMICS = 'BFGS' , ignored
> > Warning: card  / ignored
> >
> >      Subspace diagonalization in iterative solution of the eigenvalue
> > problem:
> >      a parallel distributed memory algorithm will be used,
> >      eigenstates matrixes will be distributed block like on
> >      ortho sub-group =    4*   4 procs
> >
> >
> >      Planes per process (thick) : nr3 =500 npp =  32 ncplane =32400
> >      Planes per process (smooth): nr3s=320 npps=  20 ncplanes=11664
> >
> >      Proc/  planes cols     G    planes cols    G      columns  G
> >      Pool       (dense grid)       (smooth grid)      (wavefct grid)
> >         1    32   1162   382028   20    465    96661    123    13177
> >         2    32   1163   382035   20    465    96645    123    13177
> >         3    32   1163   382035   20    465    96625    122    13172
> >         4    32   1163   382037   20    465    96639    122    13172
> >         5    31   1162   382022   20    465    96633    122    13172
> >         6    31   1162   382022   20    465    96641    122    13172
> >         7    31   1162   382022   20    465    96633    124    13176
> >         8    31   1162   382022   20    465    96643    124    13176
> >         9    31   1162   382022   20    465    96623    124    13176
> >        10    31   1162   382022   20    466    96666    123    13173
> >        11    31   1163   382035   20    466    96688    123    13173
> >        12    31   1163   382035   20    466    96694    123    13175
> >        13    31   1163   382035   20    466    96680    123    13175
> >        14    31   1163   382035   20    466    96662    124    13172
> >        15    31   1163   382035   20    466    96688    124    13172
> >        16    31   1163   382035   20    466    96684    123    13175
> >      tot    500  18601  6112477  320   7447  1546505   1969   210785
> >
> >
> >
> >      bravais-lattice index     =            4
> >      lattice parameter (a_0)   =      30.0000  a.u.
> >      unit-cell volume          =   69657.0213 (a.u.)^3
> >      number of atoms/cell      =           13
> >      number of atomic types    =            2
> >      number of electrons       =       134.00
> >      number of Kohn-Sham states=           80
> >      kinetic-energy cutoff     =      30.0000  Ry
> >      charge density cutoff     =     300.0000  Ry
> >      convergence threshold     =      1.0E-06
> >      mixing beta               =       0.4000
> >      number of iterations used =            8  plain     mixing
> >      Exchange-correlation      = SLA  PW   PBE  PBE (1434)
> >
> >      celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=   2.979000
> >      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
> >
> >      crystal axes: (cart. coord. in units of a_0)
> >                a(1) = (  1.000000  0.000000  0.000000 )
> >                a(2) = ( -0.500000  0.866025  0.000000 )
> >                a(3) = (  0.000000  0.000000  2.979000 )
> >
> >      reciprocal axes: (cart. coord. in units 2 pi/a_0)
> >                b(1) = (  1.000000  0.577350  0.000000 )
> >                b(2) = (  0.000000  1.154701  0.000000 )
> >                b(3) = (  0.000000  0.000000  0.335683 )
> >
> >
> >      PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF
> >      Pseudo is Ultrasoft + core correction, Zval = 11.0
> >      Generated by new atomic code, or converted to UPF format
> >      Using radial grid of 1279 points,  3 beta functions with:
> >                 l(1) =   2
> >                 l(2) =   2
> >                 l(3) =   1
> >      Q(r) pseudized with 0 coefficients
> >
> >
> >      PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF
> >      Pseudo is Norm-conserving, Zval =  3.0
> >      Generated by new atomic code, or converted to UPF format
> >      Using radial grid of  881 points,  1 beta functions with:
> >                 l(1) =   0
> >
> >      atomic species   valence    mass     pseudopotential
> >         Au            11.00   196.96569     Au( 1.00)
> >         Li             3.00     6.94100     Li( 1.00)
> >
> >      Starting magnetic structure
> >      atomic species   magnetization
> >         Au           0.200
> >         Li           0.500
> >
> >      No symmetry!
> >
> >    Cartesian axes
> >
> >      site n.     atom                  positions (a_0 units)
> >          1           Li  tau(  1) = (   0.1747689   0.0000075
> > 0.9729826  )
> >          2           Au  tau(  2) = (   0.1747997   0.1009114
> > 0.0000000  )
> >          3           Au  tau(  3) = (   0.0000000   0.2018228
> > 0.1426743  )
> >          4           Au  tau(  4) = (   0.0000060   0.0000100
> > 0.3116065  )
> >          5           Au  tau(  5) = (   0.0873683   0.2522784
> > 0.0000000  )
> >          6           Au  tau(  6) = (   0.0873683   0.0504557
> > 0.1426743  )
> >          7           Au  tau(  7) = (  -0.0873708   0.1513576
> > 0.3115923  )
> >          8           Au  tau(  8) = (  -0.0873683   0.2522784
> > 0.0000000  )
> >          9           Au  tau(  9) = (   0.2621680   0.0504557
> > 0.1426743  )
> >         10           Au  tau( 10) = (   0.0873970   0.1513658
> > 0.3115644  )
> >         11           Au  tau( 11) = (   0.0000000   0.1009114
> > 0.0000000  )
> >         12           Au  tau( 12) = (   0.1747997   0.2018228
> > 0.1426743  )
> >         13           Au  tau( 13) = (   0.1747689   0.0000075
> > 0.3115785  )
> >
> >      number of k points=   48  gaussian broad. (Ry)=  0.0200
> > ngauss =   1
> >                        cart. coord. in units 2pi/a_0
> >         k(    1) = (   0.1250000   0.2165064  -0.1678416), wk =
> > 0.0416667
> >         k(    2) = (   0.1250000   0.5051815  -0.1678416), wk =
> > 0.0416667
> >         k(    3) = (   0.1250000  -0.3608439  -0.1678416), wk =
> > 0.0416667
> >         k(    4) = (   0.1250000  -0.0721688  -0.1678416), wk =
> > 0.0416667
> >         k(    5) = (   0.3750000   0.6495191  -0.1678416), wk =
> > 0.0416667
> >         k(    6) = (   0.3750000  -0.2165064  -0.1678416), wk =
> > 0.0416667
> >         k(    7) = (  -0.1250000   0.2165064   0.1678416), wk =
> > 0.0416667
> >         k(    8) = (   0.2500000   0.0000000  -0.1678416), wk =
> > 0.0416667
> >         k(    9) = (  -0.1250000   0.5051815   0.1678416), wk =
> > 0.0416667
> >         k(   10) = (  -0.3750000   0.3608439  -0.1678416), wk =
> > 0.0416667
> >         k(   11) = (   0.5000000   0.1443376  -0.1678416), wk =
> > 0.0416667
> >         k(   12) = (  -0.3750000  -0.3608439   0.1678416), wk =
> > 0.0416667
> >         k(   13) = (   0.5000000  -0.1443376   0.1678416), wk =
> > 0.0416667
> >         k(   14) = (  -0.1250000  -0.3608439   0.1678416), wk =
> > 0.0416667
> >         k(   15) = (   0.3750000  -0.0721688  -0.1678416), wk =
> > 0.0416667
> >         k(   16) = (  -0.2500000  -0.2886751  -0.1678416), wk =
> > 0.0416667
> >         k(   17) = (   0.3750000   0.0721688   0.1678416), wk =
> > 0.0416667
> >         k(   18) = (  -0.2500000   0.2886751   0.1678416), wk =
> > 0.0416667
> >         k(   19) = (  -0.1250000  -0.0721688   0.1678416), wk =
> > 0.0416667
> >         k(   20) = (   0.0000000  -0.1443376  -0.1678416), wk =
> > 0.0416667
> >         k(   21) = (  -0.3750000   0.6495191   0.1678416), wk =
> > 0.0416667
> >         k(   22) = (   0.7500000   0.0000000  -0.1678416), wk =
> > 0.0416667
> >         k(   23) = (  -0.3750000  -0.2165064   0.1678416), wk =
> > 0.0416667
> >         k(   24) = (   0.0000000  -0.4330127  -0.1678416), wk =
> > 0.0416667
> >         k(   25) = (   0.1250000   0.2165064  -0.1678416), wk =
> > 0.0416667
> >         k(   26) = (   0.1250000   0.5051815  -0.1678416), wk =
> > 0.0416667
> >         k(   27) = (   0.1250000  -0.3608439  -0.1678416), wk =
> > 0.0416667
> >         k(   28) = (   0.1250000  -0.0721688  -0.1678416), wk =
> > 0.0416667
> >         k(   29) = (   0.3750000   0.6495191  -0.1678416), wk =
> > 0.0416667
> >         k(   30) = (   0.3750000  -0.2165064  -0.1678416), wk =
> > 0.0416667
> >         k(   31) = (  -0.1250000   0.2165064   0.1678416), wk =
> > 0.0416667
> >         k(   32) = (   0.2500000   0.0000000  -0.1678416), wk =
> > 0.0416667
> >         k(   33) = (  -0.1250000   0.5051815   0.1678416), wk =
> > 0.0416667
> >         k(   34) = (  -0.3750000   0.3608439  -0.1678416), wk =
> > 0.0416667
> >         k(   35) = (   0.5000000   0.1443376  -0.1678416), wk =
> > 0.0416667
> >         k(   36) = (  -0.3750000  -0.3608439   0.1678416), wk =
> > 0.0416667
> >         k(   37) = (   0.5000000  -0.1443376   0.1678416), wk =
> > 0.0416667
> >         k(   38) = (  -0.1250000  -0.3608439   0.1678416), wk =
> > 0.0416667
> >         k(   39) = (   0.3750000  -0.0721688  -0.1678416), wk =
> > 0.0416667
> >         k(   40) = (  -0.2500000  -0.2886751  -0.1678416), wk =
> > 0.0416667
> >         k(   41) = (   0.3750000   0.0721688   0.1678416), wk =
> > 0.0416667
> >         k(   42) = (  -0.2500000   0.2886751   0.1678416), wk =
> > 0.0416667
> >         k(   43) = (  -0.1250000  -0.0721688   0.1678416), wk =
> > 0.0416667
> >         k(   44) = (   0.0000000  -0.1443376  -0.1678416), wk =
> > 0.0416667
> >         k(   45) = (  -0.3750000   0.6495191   0.1678416), wk =
> > 0.0416667
> >         k(   46) = (   0.7500000   0.0000000  -0.1678416), wk =
> > 0.0416667
> >         k(   47) = (  -0.3750000  -0.2165064   0.1678416), wk =
> > 0.0416667
> >         k(   48) = (   0.0000000  -0.4330127  -0.1678416), wk =
> > 0.0416667
> >
> >      G cutoff = 6839.1799  (6112477 G-vectors)     FFT grid:
> (180,180,500)
> >      G cutoff = 2735.6720  (1546505 G-vectors)  smooth grid:
> (108,108,320)
> >
> >      Largest allocated arrays     est. size (Mb)     dimensions
> >         Kohn-Sham Wavefunctions        14.81 Mb     (  12134,  80)
> >         NL pseudopotentials            29.07 Mb     (  12134, 157)
> >         Each V/rho on FFT grid         31.64 Mb     (1036800,   2)
> >         Each G-vector array             2.91 Mb     ( 382028)
> >         G-vector shells                 1.02 Mb     ( 133817)
> >      Largest temporary arrays     est. size (Mb)     dimensions
> >         Auxiliary wavefunctions        59.25 Mb     (  12134, 320)
> >         Each subspace H/S matrix        1.56 Mb     (    320, 320)
> >         Each <psi_i|beta_j> matrix      0.19 Mb     (    157,  80)
> >         Arrays for rho mixing         126.56 Mb     (1036800,   8)
> >
> >      Check: negative/imaginary core charge=   -0.000006    0.000000
> >
> >      Initial potential from superposition of free atoms
> >      Check: negative starting charge=(component1):   -0.017143
> >      Check: negative starting charge=(component2):   -0.005642
> >
> >      starting charge  134.96666, renormalised to  134.00000
> >
> >      negative rho (up, down):  0.170E-01 0.560E-02
> >      Starting wfc are  113 atomic wfcs
> >
> >      total cpu time spent up to now is    273.74 secs
> >
> >      Self-consistent Calculation
> >
> >      iteration #  1     ecut=    30.00 Ry     beta=0.40
> >      Davidson diagonalization with overlap
> >
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from davcio : error #        10
> >      error while writing to file
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Patrick Holvey
pholvey at nd.edu
442 Siegfried Hall
Notre Dame, IN 46556
Cell: (865)-659-9908
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100219/12633825/attachment-0001.htm 

From udayagiri3 at gmail.com  Sat Feb 20 05:57:12 2010
From: udayagiri3 at gmail.com (udayagiri sai babu)
Date: Sat, 20 Feb 2010 10:27:12 +0530
Subject: [Pw_forum] unable to read density.dat
Message-ID: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>

Hi all
I run my simulations (SCF) on supercomputer (Regatta) and then transfer the
output to my desktop for further processing. Recently when I tried to
extract charge density using pp.x, it gave an error saying unable to open
density.dat but i am able to extract charge density when I run the
simulation on my desktop instead of on supercomputer. Unfortunately I cant
run big systems on my desktop. Can some body suggest me solution to this?

-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100220/1907d58b/attachment.htm 

From nnlinh at sissa.it  Sat Feb 20 15:02:07 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Sat, 20 Feb 2010 15:02:07 +0100
Subject: [Pw_forum] From davcio: error #10
In-Reply-To: <4011cd661002191651m396ac30m3e06e835a8476297@mail.gmail.com>
References: <4011cd661002152139x43e1866jc222667bb64b742b@mail.gmail.com>	<4011cd661002180001w211b5210ud4d234c82854b7f5@mail.gmail.com>	<4011cd661002180828n4ab5b7abwa988bdbae3cac518@mail.gmail.com>	<4B7D769B.70300@sissa.it>
	<4011cd661002191651m396ac30m3e06e835a8476297@mail.gmail.com>
Message-ID: <4B7FEB5F.1070608@sissa.it>

Patrick Holvey wrote:
> Thanks for all of the assistance everyone. 
>
> Linh, I tried out your suggestions and it worked like a charm.  I was 
> wondering if you would explain to me how you arrived at those numbers
I  suppose that you have been not familiar with Xcrysen package :D.
 
Firstly, you should find the lattice constants of the given slab, then 
calculate the positions of atoms  belong to these parameters.
By assuming that the values of the positions of atoms are right and 
present in your input file, I visualize the input file by Xcrysden 
package . 
    - Then, we displayed the Crystal cells  (Display -> Crystal Cells). 
Here, you can be seen that, with the celldm(1)=30, the atoms are located 
just at the conner of hole supercell.
    - You duplicate the supercell be long to Ox or Oy (Modify -> Number 
of unit drawn), you can see that your slab is not continuous belong to 
Ox and Oy axis because the supercell sides are to lager. Thus, I should 
decrease celldm(1) to keep continuousness of the slab.  Of couse, my 
values maybe not precise completely, so you should recalculate so that 
the atom positions agree with periodicity.
Moreover, you should also recalculate the Celldm(3) value associate with 
the new Celldm(1) one. (I suppose you've known how to get a suitable of 
Celldm(3))
> and why they worked while the prior ones did not.
You can see that when Celldm(1) is too large and a wrong value, the  G 
cutoff , FFT grid values are very larger, and an insufficient virtual 
memory could be happened.
>   Further, I'm going to be moving the ion closer to the surface in 
> future calculations.  Will I have to recalculate those numbers or am I 
> ok to keep them as they are now?
The Celldm(1) value should be fixed, because it does not relate to ion 
moving, but Celldm(3) maybe changed if you move too far from surface 
with respect to the Oz side of supercell.

Linh
> Many thanks,
>
> Patrick Holvey
> University of Notre Dame
>
> On Thu, Feb 18, 2010 at 12:19 PM, Ngoc Linh Nguyen <nnlinh at sissa.it 
> <mailto:nnlinh at sissa.it>> wrote:
>
>     Patrick Holvey wrote:
>     > Good morning everyone!  I'm new at this so I hope this posts
>     properly.
>     >
>     > I'm attempting to perform an SCF calculation on an Au slab with a
>     > single polarized ion above it.  However, every instance crashes with
>     > the error from davcio: error #10.
>     That error is induced by either error in writing or reading to/from
>     output files or corruption of job. It seems to be 2nd case in your
>     problem.
>
>     I have a look on your input file, and find out that the value of
>     celldm(1) is too large. It not only makes that supercell does not
>     present the slab model in the right way but also stops running of pw.x
>     because of needed too much memory of RAM.
>
>     Let recalculate celldm(1) and celldm(3), I assume  celldm(1) = 10.50
>     Bohr and celldm(3) = 4.979, You will have a right slab model and
>     the run
>     will work well.
>
>      Linh
>
>     >   I've included both the input and output files below.  This error
>     > results from, according to what I've found in this forum results
>     from
>     > corrupted wavefiles?  I have all permissions necessary on this
>     > environment and the disk is not dying, so those options are out.
>      Any
>     > help in the matter would be greatly appreciated.
>
>
>     >
>     > Many Thanks,
>     >
>     > Patrick Holvey
>     > University of Notre Dame
>     >
>     > INPUT:
>     > ----------------------------------------------------------
>     >  &CONTROL
>     >                  calculation = 'scf' ,
>     >                 restart_mode = 'from_scratch' ,
>     >                       outdir = '/dscratch/pholvey/espresso/tmp3' ,
>     >                   pseudo_dir =
>     > '/afs/crc.nd.edu/group/gezelter/espresso/4.1.2/peudo
>     <http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo>
>     > <http://crc.nd.edu/group/gezelter/espresso/4.1.2/peudo>' ,
>     >                       prefix = 'AuSlab-li+-10.5' ,
>     >                        nstep = 200 ,
>     >                      tstress = .true. ,
>     >                      tprnfor = .true. ,
>     >                   wf_collect = .true. ,
>     >  /
>     >  &SYSTEM
>     >                        ibrav = 4,
>     >                    celldm(1) = 30.0,
>     >                    celldm(3) = 2.979,
>     >                          nat = 13,
>     >                         ntyp = 2,
>     >                      ecutwfc = 30 ,
>     >                      ecutrho = 300 ,
>     >                   tot_charge = 1.000000,
>     >                  occupations = 'smearing' ,
>     >                      degauss = 0.02 ,
>     >                     smearing = 'methfessel-paxton' ,
>     >                        nspin = 2 ,
>     >    starting_magnetization(1) = 0.2,
>     >    starting_magnetization(2) = 0.5,
>     >    starting_magnetization(3) = 1.0,
>     >  /
>     >  &ELECTRONS
>     >                     conv_thr = 1.D-6 ,
>     >                  mixing_beta = 0.4D0 ,
>     >              diagonalization = 'david' ,
>     >  /
>     >  &IONS
>     >                 ion_dynamics = 'bfgs' ,
>     >  /
>     > ATOMIC_SPECIES
>     >    Au  196.96569  Au.pbe-nd-rrkjus.UPF
>     >    Li  6.941 Li.pbe-s-mt.UPF
>     > ATOMIC_POSITIONS angstrom
>     > Li       2.774511948   0.000118907   15.44640680    1   1   1
>     > Au       2.775000000   1.602000000   0.000000000    0   0   0
>     > Au       0.000000000   3.204000000   2.265000000    0   0   0
>     > Au       0.000095442   0.000159091   4.946851613    0   0   0
>     > Au       1.387000000   4.005000000   0.000000000    0   0   0
>     > Au       1.387000000   0.801000000   2.265000000    0   0   0
>     > Au      -1.387039610   2.402849200   4.946626283    0   0   0
>     > Au      -1.387000000   4.005000000   0.000000000    0   0   0
>     > Au       4.162000000   0.801000000   2.265000000    0   0   0
>     > Au       1.387455156   2.402979759   4.946182797    0   0   0
>     > Au       0.000000000   1.602000000   0.000000000    0   0   0
>     > Au       2.775000000   3.204000000   2.265000000    0   0   0
>     > Au       2.774511948   0.000118907   4.946406801    0   0   0
>     > K_POINTS automatic
>     >   4 4 1   1 1 1
>     >
>     >
>     > OUTPUT:
>     > -------------------------------------------------------------------
>     >      Program PWSCF     v.4.1.2  starts ...
>     >      Today is 15Feb2010 at 23:39:52
>     >
>     >      Parallel version (MPI)
>     >
>     >      Number of processors in use:      16
>     >      R & G space division:  proc/pool =   16
>     >
>     >      For Norm-Conserving or Ultrasoft (Vanderbilt)
>     Pseudopotentials or PAW
>     >
>     >      Current dimensions of program pwscf are:
>     >      Max number of different atomic species (ntypx) = 10
>     >      Max number of k-points (npk) =  40000
>     >      Max angular momentum in pseudopotentials (lmaxx) =  3
>     >      Waiting for input...
>     > Warning: card  &IONS ignored
>     > Warning: card                 ION_DYNAMICS = 'BFGS' , ignored
>     > Warning: card  / ignored
>     >
>     >      Subspace diagonalization in iterative solution of the
>     eigenvalue
>     > problem:
>     >      a parallel distributed memory algorithm will be used,
>     >      eigenstates matrixes will be distributed block like on
>     >      ortho sub-group =    4*   4 procs
>     >
>     >
>     >      Planes per process (thick) : nr3 =500 npp =  32 ncplane =32400
>     >      Planes per process (smooth): nr3s=320 npps=  20 ncplanes=11664
>     >
>     >      Proc/  planes cols     G    planes cols    G      columns  G
>     >      Pool       (dense grid)       (smooth grid)      (wavefct grid)
>     >         1    32   1162   382028   20    465    96661    123    13177
>     >         2    32   1163   382035   20    465    96645    123    13177
>     >         3    32   1163   382035   20    465    96625    122    13172
>     >         4    32   1163   382037   20    465    96639    122    13172
>     >         5    31   1162   382022   20    465    96633    122    13172
>     >         6    31   1162   382022   20    465    96641    122    13172
>     >         7    31   1162   382022   20    465    96633    124    13176
>     >         8    31   1162   382022   20    465    96643    124    13176
>     >         9    31   1162   382022   20    465    96623    124    13176
>     >        10    31   1162   382022   20    466    96666    123    13173
>     >        11    31   1163   382035   20    466    96688    123    13173
>     >        12    31   1163   382035   20    466    96694    123    13175
>     >        13    31   1163   382035   20    466    96680    123    13175
>     >        14    31   1163   382035   20    466    96662    124    13172
>     >        15    31   1163   382035   20    466    96688    124    13172
>     >        16    31   1163   382035   20    466    96684    123    13175
>     >      tot    500  18601  6112477  320   7447  1546505   1969   210785
>     >
>     >
>     >
>     >      bravais-lattice index     =            4
>     >      lattice parameter (a_0)   =      30.0000  a.u.
>     >      unit-cell volume          =   69657.0213 (a.u.)^3
>     >      number of atoms/cell      =           13
>     >      number of atomic types    =            2
>     >      number of electrons       =       134.00
>     >      number of Kohn-Sham states=           80
>     >      kinetic-energy cutoff     =      30.0000  Ry
>     >      charge density cutoff     =     300.0000  Ry
>     >      convergence threshold     =      1.0E-06
>     >      mixing beta               =       0.4000
>     >      number of iterations used =            8  plain     mixing
>     >      Exchange-correlation      = SLA  PW   PBE  PBE (1434)
>     >
>     >      celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=  
>     2.979000
>     >      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=  
>     0.000000
>     >
>     >      crystal axes: (cart. coord. in units of a_0)
>     >                a(1) = (  1.000000  0.000000  0.000000 )
>     >                a(2) = ( -0.500000  0.866025  0.000000 )
>     >                a(3) = (  0.000000  0.000000  2.979000 )
>     >
>     >      reciprocal axes: (cart. coord. in units 2 pi/a_0)
>     >                b(1) = (  1.000000  0.577350  0.000000 )
>     >                b(2) = (  0.000000  1.154701  0.000000 )
>     >                b(3) = (  0.000000  0.000000  0.335683 )
>     >
>     >
>     >      PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF
>     >      Pseudo is Ultrasoft + core correction, Zval = 11.0
>     >      Generated by new atomic code, or converted to UPF format
>     >      Using radial grid of 1279 points,  3 beta functions with:
>     >                 l(1) =   2
>     >                 l(2) =   2
>     >                 l(3) =   1
>     >      Q(r) pseudized with 0 coefficients
>     >
>     >
>     >      PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF
>     >      Pseudo is Norm-conserving, Zval =  3.0
>     >      Generated by new atomic code, or converted to UPF format
>     >      Using radial grid of  881 points,  1 beta functions with:
>     >                 l(1) =   0
>     >
>     >      atomic species   valence    mass     pseudopotential
>     >         Au            11.00   196.96569     Au( 1.00)
>     >         Li             3.00     6.94100     Li( 1.00)
>     >
>     >      Starting magnetic structure
>     >      atomic species   magnetization
>     >         Au           0.200
>     >         Li           0.500
>     >
>     >      No symmetry!
>     >
>     >    Cartesian axes
>     >
>     >      site n.     atom                  positions (a_0 units)
>     >          1           Li  tau(  1) = (   0.1747689   0.0000075
>     > 0.9729826  )
>     >          2           Au  tau(  2) = (   0.1747997   0.1009114
>     > 0.0000000  )
>     >          3           Au  tau(  3) = (   0.0000000   0.2018228
>     > 0.1426743  )
>     >          4           Au  tau(  4) = (   0.0000060   0.0000100
>     > 0.3116065  )
>     >          5           Au  tau(  5) = (   0.0873683   0.2522784
>     > 0.0000000  )
>     >          6           Au  tau(  6) = (   0.0873683   0.0504557
>     > 0.1426743  )
>     >          7           Au  tau(  7) = (  -0.0873708   0.1513576
>     > 0.3115923  )
>     >          8           Au  tau(  8) = (  -0.0873683   0.2522784
>     > 0.0000000  )
>     >          9           Au  tau(  9) = (   0.2621680   0.0504557
>     > 0.1426743  )
>     >         10           Au  tau( 10) = (   0.0873970   0.1513658
>     > 0.3115644  )
>     >         11           Au  tau( 11) = (   0.0000000   0.1009114
>     > 0.0000000  )
>     >         12           Au  tau( 12) = (   0.1747997   0.2018228
>     > 0.1426743  )
>     >         13           Au  tau( 13) = (   0.1747689   0.0000075
>     > 0.3115785  )
>     >
>     >      number of k points=   48  gaussian broad. (Ry)=  0.0200
>     > ngauss =   1
>     >                        cart. coord. in units 2pi/a_0
>     >         k(    1) = (   0.1250000   0.2165064  -0.1678416), wk =
>     > 0.0416667
>     >         k(    2) = (   0.1250000   0.5051815  -0.1678416), wk =
>     > 0.0416667
>     >         k(    3) = (   0.1250000  -0.3608439  -0.1678416), wk =
>     > 0.0416667
>     >         k(    4) = (   0.1250000  -0.0721688  -0.1678416), wk =
>     > 0.0416667
>     >         k(    5) = (   0.3750000   0.6495191  -0.1678416), wk =
>     > 0.0416667
>     >         k(    6) = (   0.3750000  -0.2165064  -0.1678416), wk =
>     > 0.0416667
>     >         k(    7) = (  -0.1250000   0.2165064   0.1678416), wk =
>     > 0.0416667
>     >         k(    8) = (   0.2500000   0.0000000  -0.1678416), wk =
>     > 0.0416667
>     >         k(    9) = (  -0.1250000   0.5051815   0.1678416), wk =
>     > 0.0416667
>     >         k(   10) = (  -0.3750000   0.3608439  -0.1678416), wk =
>     > 0.0416667
>     >         k(   11) = (   0.5000000   0.1443376  -0.1678416), wk =
>     > 0.0416667
>     >         k(   12) = (  -0.3750000  -0.3608439   0.1678416), wk =
>     > 0.0416667
>     >         k(   13) = (   0.5000000  -0.1443376   0.1678416), wk =
>     > 0.0416667
>     >         k(   14) = (  -0.1250000  -0.3608439   0.1678416), wk =
>     > 0.0416667
>     >         k(   15) = (   0.3750000  -0.0721688  -0.1678416), wk =
>     > 0.0416667
>     >         k(   16) = (  -0.2500000  -0.2886751  -0.1678416), wk =
>     > 0.0416667
>     >         k(   17) = (   0.3750000   0.0721688   0.1678416), wk =
>     > 0.0416667
>     >         k(   18) = (  -0.2500000   0.2886751   0.1678416), wk =
>     > 0.0416667
>     >         k(   19) = (  -0.1250000  -0.0721688   0.1678416), wk =
>     > 0.0416667
>     >         k(   20) = (   0.0000000  -0.1443376  -0.1678416), wk =
>     > 0.0416667
>     >         k(   21) = (  -0.3750000   0.6495191   0.1678416), wk =
>     > 0.0416667
>     >         k(   22) = (   0.7500000   0.0000000  -0.1678416), wk =
>     > 0.0416667
>     >         k(   23) = (  -0.3750000  -0.2165064   0.1678416), wk =
>     > 0.0416667
>     >         k(   24) = (   0.0000000  -0.4330127  -0.1678416), wk =
>     > 0.0416667
>     >         k(   25) = (   0.1250000   0.2165064  -0.1678416), wk =
>     > 0.0416667
>     >         k(   26) = (   0.1250000   0.5051815  -0.1678416), wk =
>     > 0.0416667
>     >         k(   27) = (   0.1250000  -0.3608439  -0.1678416), wk =
>     > 0.0416667
>     >         k(   28) = (   0.1250000  -0.0721688  -0.1678416), wk =
>     > 0.0416667
>     >         k(   29) = (   0.3750000   0.6495191  -0.1678416), wk =
>     > 0.0416667
>     >         k(   30) = (   0.3750000  -0.2165064  -0.1678416), wk =
>     > 0.0416667
>     >         k(   31) = (  -0.1250000   0.2165064   0.1678416), wk =
>     > 0.0416667
>     >         k(   32) = (   0.2500000   0.0000000  -0.1678416), wk =
>     > 0.0416667
>     >         k(   33) = (  -0.1250000   0.5051815   0.1678416), wk =
>     > 0.0416667
>     >         k(   34) = (  -0.3750000   0.3608439  -0.1678416), wk =
>     > 0.0416667
>     >         k(   35) = (   0.5000000   0.1443376  -0.1678416), wk =
>     > 0.0416667
>     >         k(   36) = (  -0.3750000  -0.3608439   0.1678416), wk =
>     > 0.0416667
>     >         k(   37) = (   0.5000000  -0.1443376   0.1678416), wk =
>     > 0.0416667
>     >         k(   38) = (  -0.1250000  -0.3608439   0.1678416), wk =
>     > 0.0416667
>     >         k(   39) = (   0.3750000  -0.0721688  -0.1678416), wk =
>     > 0.0416667
>     >         k(   40) = (  -0.2500000  -0.2886751  -0.1678416), wk =
>     > 0.0416667
>     >         k(   41) = (   0.3750000   0.0721688   0.1678416), wk =
>     > 0.0416667
>     >         k(   42) = (  -0.2500000   0.2886751   0.1678416), wk =
>     > 0.0416667
>     >         k(   43) = (  -0.1250000  -0.0721688   0.1678416), wk =
>     > 0.0416667
>     >         k(   44) = (   0.0000000  -0.1443376  -0.1678416), wk =
>     > 0.0416667
>     >         k(   45) = (  -0.3750000   0.6495191   0.1678416), wk =
>     > 0.0416667
>     >         k(   46) = (   0.7500000   0.0000000  -0.1678416), wk =
>     > 0.0416667
>     >         k(   47) = (  -0.3750000  -0.2165064   0.1678416), wk =
>     > 0.0416667
>     >         k(   48) = (   0.0000000  -0.4330127  -0.1678416), wk =
>     > 0.0416667
>     >
>     >      G cutoff = 6839.1799  (6112477 G-vectors)     FFT grid:
>     (180,180,500)
>     >      G cutoff = 2735.6720  (1546505 G-vectors)  smooth grid:
>     (108,108,320)
>     >
>     >      Largest allocated arrays     est. size (Mb)     dimensions
>     >         Kohn-Sham Wavefunctions        14.81 Mb     (  12134,  80)
>     >         NL pseudopotentials            29.07 Mb     (  12134, 157)
>     >         Each V/rho on FFT grid         31.64 Mb     (1036800,   2)
>     >         Each G-vector array             2.91 Mb     ( 382028)
>     >         G-vector shells                 1.02 Mb     ( 133817)
>     >      Largest temporary arrays     est. size (Mb)     dimensions
>     >         Auxiliary wavefunctions        59.25 Mb     (  12134, 320)
>     >         Each subspace H/S matrix        1.56 Mb     (    320, 320)
>     >         Each <psi_i|beta_j> matrix      0.19 Mb     (    157,  80)
>     >         Arrays for rho mixing         126.56 Mb     (1036800,   8)
>     >
>     >      Check: negative/imaginary core charge=   -0.000006    0.000000
>     >
>     >      Initial potential from superposition of free atoms
>     >      Check: negative starting charge=(component1):   -0.017143
>     >      Check: negative starting charge=(component2):   -0.005642
>     >
>     >      starting charge  134.96666, renormalised to  134.00000
>     >
>     >      negative rho (up, down):  0.170E-01 0.560E-02
>     >      Starting wfc are  113 atomic wfcs
>     >
>     >      total cpu time spent up to now is    273.74 secs
>     >
>     >      Self-consistent Calculation
>     >
>     >      iteration #  1     ecut=    30.00 Ry     beta=0.40
>     >      Davidson diagonalization with overlap
>     >
>     >
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     >      from davcio : error #        10
>     >      error while writing to file
>     >
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     >
>     >      stopping ...
>     >
>     ------------------------------------------------------------------------
>     >
>     > _______________________________________________
>     > Pw_forum mailing list
>     > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     > http://www.democritos.it/mailman/listinfo/pw_forum
>     >
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> -- 
> Patrick Holvey
> pholvey at nd.edu <mailto:pholvey at nd.edu>
> 442 Siegfried Hall
> Notre Dame, IN 46556
> Cell: (865)-659-9908
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From nnlinh at sissa.it  Sat Feb 20 15:08:36 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Sat, 20 Feb 2010 15:08:36 +0100
Subject: [Pw_forum] unable to read density.dat
In-Reply-To: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>
References: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>
Message-ID: <4B7FECE4.3070402@sissa.it>

udayagiri sai babu wrote:
> Hi all
> I run my simulations (SCF) on supercomputer (Regatta) and then 
> transfer the output to my desktop for further processing. Recently 
> when I tried to extract charge density using pp.x, it gave an error 
> saying unable to open density.dat but i am able to extract charge 
> density when I run the simulation on my desktop instead of on 
> supercomputer.
Are you running parallelly on supercomputer for both pw.x and pp.x?
Have you put wf_collect = .true. yet ?
 
It would be more clear if you attached you input files.

Best regards,

Linh
> Unfortunately I cant run big systems on my desktop. Can some body 
> suggest me solution to this?
>
> -- 
> U.Saibabu
> PhD student,
> Deformation mechanisms modeling group,
> Materials engineering department,
> IISc Bangalore,
> India.
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From giannozz at democritos.it  Sat Feb 20 16:36:55 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sat, 20 Feb 2010 16:36:55 +0100
Subject: [Pw_forum] unable to read density.dat
In-Reply-To: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>
References: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>
Message-ID: <201002201636.55533.giannozz@democritos.it>

On Saturday 20 February 2010 05:57, udayagiri sai babu wrote:

> I run my simulations (SCF) on supercomputer (Regatta) and then transfer the
> output to my desktop for further processing. Recently when I tried to
> extract charge density using pp.x, it gave an error saying unable to open
> density.dat but i am able to extract charge density when I run the
> simulation on my desktop instead of on supercomputer. Unfortunately I cant
> run big systems on my desktop. Can some body suggest me solution to this?

there is a utility "iotk", in iotk/ , that can convert from binary to
formatted and vice versa. Convert to formatted, compress,
copy to your desktop, uncompress, re-convert to binary

p.
-- 
Paolo Giannozzi, Democritos and Udine University

From udayagiri3 at gmail.com  Sat Feb 20 18:05:14 2010
From: udayagiri3 at gmail.com (udayagiri sai babu)
Date: Sat, 20 Feb 2010 22:35:14 +0530
Subject: [Pw_forum] unable to read density.dat
In-Reply-To: <4B7FECE4.3070402@sissa.it>
References: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>
	<4B7FECE4.3070402@sissa.it>
Message-ID: <d3964cb11002200905w5aa4212eje110f83855ab07b6@mail.gmail.com>

hello Linh&paolo
Thanks for your reply. I am running pw.x parallely (16 cpu slot) on
supercomputer but nor pp.x. I run pp.x on my desktop.
I did not put wf_collect=.true.
Below is one of my input files.

&control
calculation = 'scf',
restart_mode='restart',
outdir='/home/hpcscratch/methind/v-1ti'
prefix='vanadium'
pseudo_dir='/home/phd/05/methind/espresso-4.0.1/pseudo'
tstress=.true.,
/
&system
ibrav=0
celldm(1)=16.99
nat=54,
ntyp=2,
ecutwfc=50,
ecutrho=500,
occupations='smearing',
smearing='mp'
degauss=0.02
/
&electrons
conv_thr=1.D-8,
diagonalization='david',
mixing_mode='plain',
mixing_beta= 0.3
electron_maxstep=1000
/
ATOMIC_SPECIES
V  50.9415  V.pbe-sp-van.UPF
Ti 47.867   Ti.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS (crystal)
V       0       0       0
V       0.333333        0       0
V       0.666666        0       0
V       0       0.333333        0
V       0.333333        0.333333        0
V       0.666666        0.333333        0
V       0       0.666666        0
V       0.333333        0.666666        0
V       0.666666        0.666666        0
V       0.166666        0.166666        0.166666
V       0.5     0.166666        0.166666
V       0.833333        0.166666        0.166666
V       0.166666        0.5     0.166666
V       0.5     0.5     0.166666
V       0.833333        0.5     0.166666
V       0.166666        0.833333        0.166666
V       0.5     0.833333     0.166666
V       0.833333     0.833333     0.166666
V       0       0       0.333333
V       0.333333     0       0.333333
V       0.666666     0       0.333333
V       0       0.333333     0.333333
V       0.333333     0.333333     0.333333
V       0.666666     0.333333     0.333333
V       0       0.666666     0.333333
V       0.333333     0.666666     0.333333
Ti       0.666666     0.666666     0.333333
V       0.166666     0.166666     0.5
V       0.5     0.166666     0.5
V       0.833333     0.166666     0.5
V       0.166666     0.5     0.5
V       0.5     0.5     0.5
V       0.833333     0.5     0.5
V       0.166666     0.833333     0.5
V       0.5     0.833333     0.5
V       0.833333     0.833333     0.5
V       0       0       0.666666
V       0.333333     0       0.666666
V       0.666666     0       0.666666
V       0       0.333333     0.666666
V       0.333333     0.333333     0.666666
V       0.666666     0.333333     0.666666
V       0       0.666666     0.666666
V       0.333333     0.666666     0.666666
V       0.666666     0.666666     0.666666
V       0.166666     0.166666     0.833333
V       0.5     0.166666     0.833333
V       0.833333     0.166666     0.833333
V       0.166666     0.5     0.833333
V       0.5     0.5     0.833333
V       0.833333     0.5     0.833333
V       0.166666     0.833333     0.833333
V       0.5     0.833333     0.833333
V       0.833333     0.833333     0.833333

K_POINTS {automatic}
3 3 3 0 0 0

CELL_PARAMETERS
1 0 0
0 1 0
0 0
On Sat, Feb 20, 2010 at 7:38 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:

> udayagiri sai babu wrote:
> > Hi all
> > I run my simulations (SCF) on supercomputer (Regatta) and then
> > transfer the output to my desktop for further processing. Recently
> > when I tried to extract charge density using pp.x, it gave an error
> > saying unable to open density.dat but i am able to extract charge
> > density when I run the simulation on my desktop instead of on
> > supercomputer.
> Are you running parallelly on supercomputer for both pw.x and pp.x?
> Have you put wf_collect = .true. yet ?
>
> It would be more clear if you attached you input files.
>
> Best regards,
>
> Linh
> > Unfortunately I cant run big systems on my desktop. Can some body
> > suggest me solution to this?
> >
> > --
> > U.Saibabu
> > PhD student,
> > Deformation mechanisms modeling group,
> > Materials engineering department,
> > IISc Bangalore,
> > India.
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100220/451eb36d/attachment-0001.htm 

From nnlinh at sissa.it  Sun Feb 21 19:17:49 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Sun, 21 Feb 2010 19:17:49 +0100 (CET)
Subject: [Pw_forum] unable to read density.dat
In-Reply-To: <d3964cb11002200905w5aa4212eje110f83855ab07b6@mail.gmail.com>
References: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>
	<4B7FECE4.3070402@sissa.it>
	<d3964cb11002200905w5aa4212eje110f83855ab07b6@mail.gmail.com>
Message-ID: <38380.93.149.239.2.1266776269.squirrel@webmail.sissa.it>


> hello Linh&paolo
> Thanks for your reply. I am running pw.x parallely (16 cpu slot) on
> supercomputer but nor pp.x. I run pp.x on my desktop.
> I did not put wf_collect=.true.

Maybe the problem comes from this point.
putting "wf_collect=.true." plays a role that in the end of scf run, the
pw.x will collect the plane wave basic sets on the different nodes to the
cpu0 and store them in outdir.

Let try and tell us if it does not work.

Linh

> Below is one of my input files.
>
> &control
> calculation = 'scf',
> restart_mode='restart',
> outdir='/home/hpcscratch/methind/v-1ti'
> prefix='vanadium'
> pseudo_dir='/home/phd/05/methind/espresso-4.0.1/pseudo'
> tstress=.true.,
> /
> &system
> ibrav=0
> celldm(1)=16.99
> nat=54,
> ntyp=2,
> ecutwfc=50,
> ecutrho=500,
> occupations='smearing',
> smearing='mp'
> degauss=0.02
> /
> &electrons
> conv_thr=1.D-8,
> diagonalization='david',
> mixing_mode='plain',
> mixing_beta= 0.3
> electron_maxstep=1000
> /
> ATOMIC_SPECIES
> V  50.9415  V.pbe-sp-van.UPF
> Ti 47.867   Ti.pbe-sp-van_ak.UPF
> ATOMIC_POSITIONS (crystal)
> V       0       0       0
> V       0.333333        0       0
> V       0.666666        0       0
> V       0       0.333333        0
> V       0.333333        0.333333        0
> V       0.666666        0.333333        0
> V       0       0.666666        0
> V       0.333333        0.666666        0
> V       0.666666        0.666666        0
> V       0.166666        0.166666        0.166666
> V       0.5     0.166666        0.166666
> V       0.833333        0.166666        0.166666
> V       0.166666        0.5     0.166666
> V       0.5     0.5     0.166666
> V       0.833333        0.5     0.166666
> V       0.166666        0.833333        0.166666
> V       0.5     0.833333     0.166666
> V       0.833333     0.833333     0.166666
> V       0       0       0.333333
> V       0.333333     0       0.333333
> V       0.666666     0       0.333333
> V       0       0.333333     0.333333
> V       0.333333     0.333333     0.333333
> V       0.666666     0.333333     0.333333
> V       0       0.666666     0.333333
> V       0.333333     0.666666     0.333333
> Ti       0.666666     0.666666     0.333333
> V       0.166666     0.166666     0.5
> V       0.5     0.166666     0.5
> V       0.833333     0.166666     0.5
> V       0.166666     0.5     0.5
> V       0.5     0.5     0.5
> V       0.833333     0.5     0.5
> V       0.166666     0.833333     0.5
> V       0.5     0.833333     0.5
> V       0.833333     0.833333     0.5
> V       0       0       0.666666
> V       0.333333     0       0.666666
> V       0.666666     0       0.666666
> V       0       0.333333     0.666666
> V       0.333333     0.333333     0.666666
> V       0.666666     0.333333     0.666666
> V       0       0.666666     0.666666
> V       0.333333     0.666666     0.666666
> V       0.666666     0.666666     0.666666
> V       0.166666     0.166666     0.833333
> V       0.5     0.166666     0.833333
> V       0.833333     0.166666     0.833333
> V       0.166666     0.5     0.833333
> V       0.5     0.5     0.833333
> V       0.833333     0.5     0.833333
> V       0.166666     0.833333     0.833333
> V       0.5     0.833333     0.833333
> V       0.833333     0.833333     0.833333
>
> K_POINTS {automatic}
> 3 3 3 0 0 0
>
> CELL_PARAMETERS
> 1 0 0
> 0 1 0
> 0 0
> On Sat, Feb 20, 2010 at 7:38 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
>
>> udayagiri sai babu wrote:
>> > Hi all
>> > I run my simulations (SCF) on supercomputer (Regatta) and then
>> > transfer the output to my desktop for further processing. Recently
>> > when I tried to extract charge density using pp.x, it gave an error
>> > saying unable to open density.dat but i am able to extract charge
>> > density when I run the simulation on my desktop instead of on
>> > supercomputer.
>> Are you running parallelly on supercomputer for both pw.x and pp.x?
>> Have you put wf_collect = .true. yet ?
>>
>> It would be more clear if you attached you input files.
>>
>> Best regards,
>>
>> Linh
>> > Unfortunately I cant run big systems on my desktop. Can some body
>> > suggest me solution to this?
>> >
>> > --
>> > U.Saibabu
>> > PhD student,
>> > Deformation mechanisms modeling group,
>> > Materials engineering department,
>> > IISc Bangalore,
>> > India.
>> >
>> > ------------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
> --
> U.Saibabu
> PhD student,
> Deformation mechanisms modeling group,
> Materials engineering department,
> IISc Bangalore,
> India.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------



----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/


From rezaebraahimi at yahoo.com  Sun Feb 21 23:44:46 2010
From: rezaebraahimi at yahoo.com (Reza Ebraahimi)
Date: Sun, 21 Feb 2010 14:44:46 -0800 (PST)
Subject: [Pw_forum] LO-TO splitting
Message-ID: <780292.42733.qm@web59404.mail.ac4.yahoo.com>

Hello everyone
i am trying to obtain the LO modes for an ionic crystal. All the irreducible reresentations at the Gamma point are 1-dimensional (A & B).?There are plenty of?infra-red active modes?(B_u), so when i use dynmat.x with a given direction, i have plenty of LO modes which should be assigned to the?TO's. 
I want to know that what should i do to assign the LO's to the TO's? Does the overlap matrix (with elements equal to the projection of the eigenvectors of LO's?on the?TO's) works?
Thanx for any comment

R. Ebraahimi
Graduate Student
Tehran University


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100221/7e835eea/attachment.htm 

From saqib.javaid at ipcms.u-strasbg.fr  Sun Feb 21 23:36:29 2010
From: saqib.javaid at ipcms.u-strasbg.fr (saqib.javaid at ipcms.u-strasbg.fr)
Date: Sun, 21 Feb 2010 23:36:29 +0100
Subject: [Pw_forum] about orbital magnetic moment
In-Reply-To: <38380.93.149.239.2.1266776269.squirrel@webmail.sissa.it>
References: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>
	<4B7FECE4.3070402@sissa.it>
	<d3964cb11002200905w5aa4212eje110f83855ab07b6@mail.gmail.com>
	<38380.93.149.239.2.1266776269.squirrel@webmail.sissa.it>
Message-ID: <1266791789.4b81b56d3cbe2@ipcms.u-strasbg.fr>

Dear PWSCF users,
I have question regarding orbital magnetic moment calculations. as per a n older
post (2007), orbital magnetic moment calculations are not implemented in PWSCF.
Is this still the case now ???

with best regards
saqib javaid
University of strasbourg

----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.

From sclauzer at sissa.it  Mon Feb 22 08:47:51 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 22 Feb 2010 08:47:51 +0100
Subject: [Pw_forum] about orbital magnetic moment
In-Reply-To: <1266791789.4b81b56d3cbe2@ipcms.u-strasbg.fr>
References: <d3964cb11002192057h127c7c01ka3b54c3221486ac5@mail.gmail.com>	<4B7FECE4.3070402@sissa.it>	<d3964cb11002200905w5aa4212eje110f83855ab07b6@mail.gmail.com>	<38380.93.149.239.2.1266776269.squirrel@webmail.sissa.it>
	<1266791789.4b81b56d3cbe2@ipcms.u-strasbg.fr>
Message-ID: <4B8236A7.5000409@sissa.it>

Dear Saqib,

saqib.javaid at ipcms.u-strasbg.fr wrote:
> Dear PWSCF users,
> I have question regarding orbital magnetic moment calculations. as per a n older
> post (2007), orbital magnetic moment calculations are not implemented in PWSCF.
> Is this still the case now ???

I think so.

If I remember correctly the issue has been discussed also more recently (of the order of a 
few months ago, I cannot be more precise...). Perhaps, you can try to used the PDOS from 
projwfc.x to compute some quantity related to what you are searching for. I don't have any 
feedback if anyone even tried, but you can try to develop this suggestion for first. Or 
even better, implement this magnetic moment calculation in Quantum Espresso if you think 
that it could be useful also to other users.


HTH

GS

> 
> with best regards
> saqib javaid
> University of strasbourg
> 
> ----------------------------------------------------------------
> This message was sent using IMP, the Internet Messaging Program.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From gianluca.giovannetti at gmail.com  Mon Feb 22 13:55:30 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Mon, 22 Feb 2010 13:55:30 +0100
Subject: [Pw_forum] LDA+U calculations
Message-ID: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>

Dear All,

i`m performing LDA+U calculations on a non magnetic state (NM).
This is my input file:

FeSe
 &control
    calculation     =  'scf'
    restart_mode    =  'from_scratch'
    prefix          =  'fese'
    tprnfor         =  .true.
    pseudo_dir      =  './'
    outdir          =  './'
    iprint          =   2
/
 &system
    ibrav           =  0
    celldm(1)       =  7.12294416914163
    nat             =  4
    ntyp            =  2
    ecutwfc         =  25.0
    ecutrho         =  300.0
    nbnd            =  50
    occupations     =  'smearing'
    smearing        =  'methfessel-paxton'
    degauss         =  0.01
    lda_plus_u      =.true.
    Hubbard_U(1)    =  7.2
    Hubbard_alpha(1) = 1.d-8
/
 &electrons
    conv_thr        =   1.0d-8
    diagonalization =  'cg'
/
ATOMIC_SPECIES
[.....]
ATOMIC_POSITIONS { angstrom }
[....]
CELL_PARAMETERS
[....]
K_POINTS {automatic}
14 14 8 0 0 0


i`m wondering how in PW the MF approximation is enforced in NM case.
Can you give me some details?

thank you.

Gianluca
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100222/38e56112/attachment.htm 

From elie.moujaes at hotmail.co.uk  Mon Feb 22 14:47:44 2010
From: elie.moujaes at hotmail.co.uk (Elie Moujaes)
Date: Mon, 22 Feb 2010 13:47:44 +0000
Subject: [Pw_forum] Tight binding model for graphene
Message-ID: <SNT114-W1600FCF94FF87FEB6E400FD3430@phx.gbl>


Dear all,

 

I am a beginner in using Quantum Espresso (well computational techniques in general). I am trying to use the tight binding (TB) model to calculate energy bands in graphene. Is there a package for the TB model in Espresso or does it need to be implemented?

 

Thanks in advance.

 

 
 		 	   		  
_________________________________________________________________
Send us your Hotmail stories and be featured in our newsletter
http://clk.atdmt.com/UKM/go/195013117/direct/01/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100222/f1294d24/attachment.htm 

From hande at newton.physics.metu.edu.tr  Mon Feb 22 15:11:13 2010
From: hande at newton.physics.metu.edu.tr (Hande Ustunel)
Date: Mon, 22 Feb 2010 16:11:13 +0200 (EET)
Subject: [Pw_forum] Tight binding model for graphene
In-Reply-To: <SNT114-W1600FCF94FF87FEB6E400FD3430@phx.gbl>
Message-ID: <Pine.LNX.4.44.1002221605300.25301-100000@newton.physics.metu.edu.tr>

Dear Elie,

If you mean the simple Slater-Koster type tight-binding scheme that one
finds in introductory solid state books, it is a rather rudimentary, low
accuracy method for most systems and I doubt that it would be very useful
in a first-principles code. However, if you are doing it as an exercise, I
suggest you do it analytically (Saito and Dresselhaus' book essentially
does it all for you). If you need to apply it to a real project then just
do a Google search, you will get several hits.

Hope this helps,
Hande

On Mon, 22 Feb 2010, Elie Moujaes wrote:

> 
> Dear all,
> 
>  
> 
> I am a beginner in using Quantum Espresso (well computational techniques in general). I am trying to use the tight binding (TB) model to calculate energy bands in graphene. Is there a package for the TB model in Espresso or does it need to be implemented?
> 
>  
> 
> Thanks in advance.
> 
>  
> 
>  
>  		 	   		  
> _________________________________________________________________
> Send us your Hotmail stories and be featured in our newsletter
> http://clk.atdmt.com/UKM/go/195013117/direct/01/

-- 
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande



From gianluca.giovannetti at gmail.com  Mon Feb 22 15:27:51 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Mon, 22 Feb 2010 15:27:51 +0100
Subject: [Pw_forum] troubles in list of k-points for Wannier90 runs
Message-ID: <7234ba151002220627j6ad9843dv248c42b5067f8cfa@mail.gmail.com>

Dear All,

i`m performing nscf calculations with quantum espresso.
these runs are given to Wannier90 to produce Wannier functions.
Here the input file (used after the scf run):

 &control
    calculation     =  'nscf'
!    restart_mode    =  'from_scratch'
    prefix          =  'fese'
    tprnfor         =  .true.
    pseudo_dir      =  './'
    outdir          =  './'
    iprint          =   2
    wf_collect = .true.
/
 &system
    ibrav           =  8
    celldm(1)       =  10.0733642480265
    celldm(2)       =  1.00000000000000
    celldm(3)       =  1.0291721306383
    nat             =  8
    ntyp            =  5
    ecutwfc         =  25.0
    ecutrho         =  300.0
    nbnd            =  60
    occupations     =  'smearing'
    smearing        =  'methfessel-paxton'
    degauss         =  0.01
    nspin = 2
    starting_magnetization(1) =  1.0
    starting_magnetization(2) =  1.0
    starting_magnetization(3) = -1.0
    starting_magnetization(4) = -1.0
    starting_magnetization(5) =  0.0
    lda_plus_u      =.true.
    Hubbard_U(1)    =  1.d-8
    Hubbard_U(2)    =  1.d-8
    Hubbard_U(3)    =  1.d-8
    Hubbard_U(4)    =  1.d-8
    Hubbard_alpha(1) = 1.d-8
    Hubbard_alpha(2) = 1.d-8
    Hubbard_alpha(3) = 1.d-8
    Hubbard_alpha(4) = 1.d-8
    nosym=.true.
!    noinv=.true.
/
 &electrons
    conv_thr        =   1.0d-8
    diagonalization =  'cg'
/
ATOMIC_SPECIES
 [.....]
ATOMIC_POSITIONS { angstrom }
[......]
K_POINTS crystal
1152
  0.00000000  0.00000000  0.00000000  8.680556e-04
  0.00000000  0.00000000  0.12500000  8.680556e-04
  0.00000000  0.00000000  0.25000000  8.680556e-04
  0.00000000  0.00000000  0.37500000  8.680556e-04
  0.00000000  0.00000000  0.50000000  8.680556e-04
  0.00000000  0.00000000  0.62500000  8.680556e-04
  0.00000000  0.00000000  0.75000000  8.680556e-04
  0.00000000  0.00000000  0.87500000  8.680556e-04
[....]


first problem.
in output file i get double number of points:

[....]
        k( 2298) = (   0.9166667   0.9166667   0.1214568), wk =   0.0008681
        k( 2299) = (   0.9166667   0.9166667   0.2429137), wk =   0.0008681
        k( 2300) = (   0.9166667   0.9166667   0.3643705), wk =   0.0008681
        k( 2301) = (   0.9166667   0.9166667   0.4858274), wk =   0.0008681
        k( 2302) = (   0.9166667   0.9166667   0.6072842), wk =   0.0008681
        k( 2303) = (   0.9166667   0.9166667   0.7287411), wk =   0.0008681
        k( 2304) = (   0.9166667   0.9166667   0.8501979), wk =   0.0008681

is this becasue spin polarized are treated with separated in k-points?

Once the QE nscf run is finished i start with Wannier90 but i get troubles
as i should have 1152 k-points.

The file.pw2wan in Wannier90 looks like:

&inputpp
   outdir = './'
   prefix = 'fese'
   seedname = 'FeSe'
   spin_component = 'up'
   write_mmn = .true.
   write_amn = .true.
   write_unk = .true.
/

The file.win in Wannier90 looks like:

num_wann        = 20
num_iter        = 500

dis_num_iter    =  500

iprint = 3

!here we exclude all bands except the O2p bands
exclude_bands : 1-32,53-60

write_r2mn=.true.
hr_plot=.true.

kmesh_tol=0.00001

begin atoms_cart
ang
[.....]
[.....]
end atoms_cart

begin kpoint_path
[......]
end kpoint_path
bands_plot =T

!fermi_surface_plot = .true.

!To plot the WF
!wannier_plot = T
!wannier_plot_supercell = 2
!wannier_plot_list = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
!restart = plot

guiding_centres = T

begin projections
Fe:dxy;dxz;dyz;dx2-y2;dz2
end projections

begin unit_cell_cart
bohr
10.0733642480265 0.0000 0.0000
0.0000 10.0733642480265 0.0000
0.0000 0.0000   10.3672257458371
end unit_cell_cart

mp_grid : 12 12 8

begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.12500000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.37500000
0.00000000 0.00000000 0.50000000
0.00000000 0.00000000 0.62500000
0.00000000 0.00000000 0.75000000
[.... here there are the same 1152 k-point of the nscf run]

Can you help to find out the problem?
If i do unpolarized spin calculations all is working fine.

thank you.

cheers

Gianluca
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100222/863ba2fe/attachment.htm 

From marzari at MIT.EDU  Mon Feb 22 15:44:18 2010
From: marzari at MIT.EDU (Nicola Marzari)
Date: Mon, 22 Feb 2010 14:44:18 +0000
Subject: [Pw_forum] Tight binding model for graphene
In-Reply-To: <SNT114-W1600FCF94FF87FEB6E400FD3430@phx.gbl>
References: <SNT114-W1600FCF94FF87FEB6E400FD3430@phx.gbl>
Message-ID: <4B829842.2040905@mit.edu>

Elie Moujaes wrote:
> Dear all,
>  
> I am a beginner in using Quantum Espresso (well computational 
> techniques in general). I am trying to use the tight binding (TB) 
> model to calculate energy bands in graphene. Is there a package for 
> the TB model in Espresso or does it need to be implemented?
>  
> Thanks in advance.
>  
Dear Elie,

If you are interested in the energy bands (as opposed to the total 
energy), then Wannier90, interfaced to PWSCF/QE, would give you essentially a perfect ab-initio derived tight binding model - working
particularly well for graphene.

You can have a look at our 2005 PRL (Y-S Lee et al) and 2009 Nanoletters
(G. Cantele et al) on the matter.
		

				nicola
-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu 


From sclauzer at sissa.it  Mon Feb 22 16:19:22 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 22 Feb 2010 16:19:22 +0100
Subject: [Pw_forum] LDA+U calculations
In-Reply-To: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>
References: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>
Message-ID: <4B82A07A.5000904@sissa.it>



Gianluca Giovannetti wrote:
> Dear All,
> 
> i`m performing LDA+U calculations on a non magnetic state (NM).
> This is my input file:
[...]
> 
> i`m wondering how in PW the MF approximation is enforced in NM case.

Please, can you tell me what does MF stand for?


Thanks,


GS


> Can you give me some details?
> 
> thank you.
> 
> Gianluca
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From gianluca.giovannetti at gmail.com  Mon Feb 22 16:22:57 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Mon, 22 Feb 2010 16:22:57 +0100
Subject: [Pw_forum] LDA+U calculations
In-Reply-To: <4B82A07A.5000904@sissa.it>
References: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>
	<4B82A07A.5000904@sissa.it>
Message-ID: <7234ba151002220722s2a29d2b1g6c2498c0276e6b52@mail.gmail.com>

Sorry. it stands for  "mean-field".

cheers,

Gianluca

On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

>
>
> Gianluca Giovannetti wrote:
> > Dear All,
> >
> > i`m performing LDA+U calculations on a non magnetic state (NM).
> > This is my input file:
> [...]
> >
> > i`m wondering how in PW the MF approximation is enforced in NM case.
>
> Please, can you tell me what does MF stand for?
>
>
> Thanks,
>
>
> GS
>
>
> > Can you give me some details?
> >
> > thank you.
> >
> > Gianluca
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100222/f8eb718b/attachment-0001.htm 

From gianluca.giovannetti at gmail.com  Mon Feb 22 16:42:56 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Mon, 22 Feb 2010 16:42:56 +0100
Subject: [Pw_forum] LDA+U calculations
In-Reply-To: <7234ba151002220722s2a29d2b1g6c2498c0276e6b52@mail.gmail.com>
References: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>
	<4B82A07A.5000904@sissa.it>
	<7234ba151002220722s2a29d2b1g6c2498c0276e6b52@mail.gmail.com>
Message-ID: <7234ba151002220742u193b3c94s64bf0e4e6c0dfa60@mail.gmail.com>

Dear All,

i would like to know how LDA+U works for a non magnetic system in PW.

cheers,

G.

On Mon, Feb 22, 2010 at 4:22 PM, Gianluca Giovannetti <
gianluca.giovannetti at gmail.com> wrote:

> Sorry. it stands for  "mean-field".
>
> cheers,
>
> Gianluca
>
>
> On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:
>
>>
>>
>> Gianluca Giovannetti wrote:
>> > Dear All,
>> >
>> > i`m performing LDA+U calculations on a non magnetic state (NM).
>> > This is my input file:
>> [...]
>> >
>> > i`m wondering how in PW the MF approximation is enforced in NM case.
>>
>> Please, can you tell me what does MF stand for?
>>
>>
>> Thanks,
>>
>>
>> GS
>>
>>
>> > Can you give me some details?
>> >
>> > thank you.
>> >
>> > Gianluca
>> >
>> >
>> > ------------------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>>
>> --
>>
>>
>> o ------------------------------------------------ o
>> | Gabriele Sclauzero, PhD Student                  |
>> | c/o:   SISSA & CNR-INFM Democritos,              |
>> |        via Beirut 2-4, 34014 Trieste (Italy)     |
>> | email: sclauzer at sissa.it                         |
>> | phone: +39 040 3787 511                          |
>> | skype: gurlonotturno                             |
>> o ------------------------------------------------ o
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100222/ac06160e/attachment.htm 

From matteo at umn.edu  Mon Feb 22 16:32:00 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Mon, 22 Feb 2010 09:32:00 -0600
Subject: [Pw_forum] LDA+U calculations
In-Reply-To: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>
References: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>
Message-ID: <4B82A370.703@umn.edu>


>
>
> i`m wondering how in PW the MF approximation is enforced in NM case.
> Can you give me some details?
>
Hi Gianluca,

I'm not sure about what you exactly mean in this question. in a NM 
calculation the
Kohn-Sham states of opposite spin are forced to be degenerate (may or 
may not be the ground state)
and with the same occupations (and so magnetization is 0).
In practice the code has a spin-independent xc functional and solves for 
only one spin
putting two electrons on each state.  The same results of the nm case 
can be recovered using nspin = 2 (magnetic calculation)
with starting_magnetization = 0

Matteo
> thank you.
>
> Gianluca
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 


From sclauzer at sissa.it  Mon Feb 22 16:49:05 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 22 Feb 2010 16:49:05 +0100
Subject: [Pw_forum] LDA+U calculations
In-Reply-To: <7234ba151002220722s2a29d2b1g6c2498c0276e6b52@mail.gmail.com>
References: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>	<4B82A07A.5000904@sissa.it>
	<7234ba151002220722s2a29d2b1g6c2498c0276e6b52@mail.gmail.com>
Message-ID: <4B82A771.2060707@sissa.it>



Gianluca Giovannetti wrote:
> Sorry. it stands for  "mean-field".

I suspected...

So your question is not much clear to me...

PWscf implements standard DFT with the usual approximations to the XC functional (LDA, 
GGA,...)

Or are you maybe referring to AMF (around-mean-field) for double counting in LDA+U?


GS


> 
> cheers,
> 
> Gianluca
> 
> On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero <sclauzer at sissa.it 
> <mailto:sclauzer at sissa.it>> wrote:
> 
> 
> 
>     Gianluca Giovannetti wrote:
>      > Dear All,
>      >
>      > i`m performing LDA+U calculations on a non magnetic state (NM).
>      > This is my input file:
>     [...]
>      >
>      > i`m wondering how in PW the MF approximation is enforced in NM case.
> 
>     Please, can you tell me what does MF stand for?
> 
> 
>     Thanks,
> 
> 
>     GS
> 
> 
>      > Can you give me some details?
>      >
>      > thank you.
>      >
>      > Gianluca
>      >
>      >
>      >
>     ------------------------------------------------------------------------
>      >
>      > _______________________________________________
>      > Pw_forum mailing list
>      > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>      > http://www.democritos.it/mailman/listinfo/pw_forum
> 
>     --
> 
> 
>     o ------------------------------------------------ o
>     | Gabriele Sclauzero, PhD Student                  |
>     | c/o:   SISSA & CNR-INFM Democritos,              |
>     |        via Beirut 2-4, 34014 Trieste (Italy)     |
>     | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>              
>               |
>     | phone: +39 040 3787 511                          |
>     | skype: gurlonotturno                             |
>     o ------------------------------------------------ o
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From gianluca.giovannetti at gmail.com  Mon Feb 22 16:53:44 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Mon, 22 Feb 2010 16:53:44 +0100
Subject: [Pw_forum] LDA+U calculations
In-Reply-To: <4B82A771.2060707@sissa.it>
References: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>
	<4B82A07A.5000904@sissa.it>
	<7234ba151002220722s2a29d2b1g6c2498c0276e6b52@mail.gmail.com>
	<4B82A771.2060707@sissa.it>
Message-ID: <7234ba151002220753v2d7796a4g1b72f2a98041e2fa@mail.gmail.com>

Dear Gabriele,

i`m new to PW code and i wanted to know how LDA+U works with a non-magnetic
calculation.
Basically how the term U is treated in non-magnetic calculation.
i used "mean-field" as LDA+u is a mean-field solution.

cheers,

G.




On Mon, Feb 22, 2010 at 4:49 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

>
>
> Gianluca Giovannetti wrote:
> > Sorry. it stands for  "mean-field".
>
> I suspected...
>
> So your question is not much clear to me...
>
> PWscf implements standard DFT with the usual approximations to the XC
> functional (LDA,
> GGA,...)
>
> Or are you maybe referring to AMF (around-mean-field) for double counting
> in LDA+U?
>
>
> GS
>
>
> >
> > cheers,
> >
> > Gianluca
> >
> > On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero <sclauzer at sissa.it
> > <mailto:sclauzer at sissa.it>> wrote:
> >
> >
> >
> >     Gianluca Giovannetti wrote:
> >      > Dear All,
> >      >
> >      > i`m performing LDA+U calculations on a non magnetic state (NM).
> >      > This is my input file:
> >     [...]
> >      >
> >      > i`m wondering how in PW the MF approximation is enforced in NM
> case.
> >
> >     Please, can you tell me what does MF stand for?
> >
> >
> >     Thanks,
> >
> >
> >     GS
> >
> >
> >      > Can you give me some details?
> >      >
> >      > thank you.
> >      >
> >      > Gianluca
> >      >
> >      >
> >      >
> >
> ------------------------------------------------------------------------
> >      >
> >      > _______________________________________________
> >      > Pw_forum mailing list
> >      > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >      > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >     --
> >
> >
> >     o ------------------------------------------------ o
> >     | Gabriele Sclauzero, PhD Student                  |
> >     | c/o:   SISSA & CNR-INFM Democritos,              |
> >     |        via Beirut 2-4, 34014 Trieste (Italy)     |
> >     | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>
> >               |
> >     | phone: +39 040 3787 511                          |
> >     | skype: gurlonotturno                             |
> >     o ------------------------------------------------ o
> >     _______________________________________________
> >     Pw_forum mailing list
> >     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >     http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100222/dade01a0/attachment.htm 

From matteo at umn.edu  Mon Feb 22 16:46:30 2010
From: matteo at umn.edu (Matteo Cococcioni)
Date: Mon, 22 Feb 2010 09:46:30 -0600
Subject: [Pw_forum] LDA+U calculations
In-Reply-To: <7234ba151002220742u193b3c94s64bf0e4e6c0dfa60@mail.gmail.com>
References: <7234ba151002220455v7c5ed02co31ad46aab7db2972@mail.gmail.com>	<4B82A07A.5000904@sissa.it>	<7234ba151002220722s2a29d2b1g6c2498c0276e6b52@mail.gmail.com>
	<7234ba151002220742u193b3c94s64bf0e4e6c0dfa60@mail.gmail.com>
Message-ID: <4B82A6D6.2020900@umn.edu>


Hi Gianluca,

formally it is sufficient to impose that the atomic occupations of 
opposite spin have the same value
(they are actually computed for only one spin). The U should be recomputed
from a non-magnetic ground state.

hope this helps

Matteo



Gianluca Giovannetti wrote:
> Dear All,
>
> i would like to know how LDA+U works for a non magnetic system in PW.
>
> cheers,
>
> G.


From leommj at usp.br  Mon Feb 22 18:45:20 2010
From: leommj at usp.br (Leonardo Matheus)
Date: Mon, 22 Feb 2010 14:45:20 -0300
Subject: [Pw_forum] Hirshfeld charges
Message-ID: <c09ad1e51002220945k5c1789fbtf54cb7ec5f9f640b@mail.gmail.com>

Hello,

My group is interested in calculating the Hirshfeld charges (
http://www.springerlink.com/content/h54771160812822j/ ) of some
molecules. As it's not presently implemented on Espresso, I tried to
write myself a code to calculate Hirshfeld charges, based on the
existing voronoy code. But after some testing, I still can't get the
results right (i.e. Silicon bulk is a bit charged). So I decided to
write this e-mail to you: If someone else is interested in
implementing Hirshfeld charges, please contact me and I will share my
code, so we can make it work together.

Thanks,

Leonardo Jorge
IF-USP, Brazil
Nanomol group http://nanomol.if.usp.br

From zdw2000 at gmail.com  Tue Feb 23 01:31:38 2010
From: zdw2000 at gmail.com (Wei Zhou)
Date: Tue, 23 Feb 2010 08:31:38 +0800
Subject: [Pw_forum] can some one give me a example input for pwscf1.02?
Message-ID: <3e36a8fc1002221631i19d6b1cpc1461d4d6d48732@mail.gmail.com>

I just want to read the program of pwscf1.02, but I cannot find any example
input ,perhaps it is too old ,but it is simple than the newer version.
so any help will be appreciated.

-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100223/6c439a51/attachment-0001.htm 

From nkxirainbow at gmail.com  Tue Feb 23 03:04:49 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Tue, 23 Feb 2010 10:04:49 +0800
Subject: [Pw_forum] can some one give me a example input for pwscf1.02?
In-Reply-To: <3e36a8fc1002221631i19d6b1cpc1461d4d6d48732@mail.gmail.com>
References: <3e36a8fc1002221631i19d6b1cpc1461d4d6d48732@mail.gmail.com>
Message-ID: <21fbc4791002221804n7f91771au579dd49a10573e94@mail.gmail.com>

Dear Zhou:

I searched the forum and found a input file at *Dec 2002.*
I hope it can help you. And I think you can find more input file in the mail
list.
This is web:
http://www.democritos.it/pipermail/pw_forum/2002-December/000012.html
The input file is at the end of this mail.

Furthermore, I think gbd mode can give you some help about how it works.
You can go into gdb mode by doing the following  steps(You can find more
information at http://blog.sina.com.cn/s/blog_5f15ead20100gido.html):
@>./configure --disable-parallel FFLAGS="-g" CFLAGS="-g"
@>make pw
@>cd /home/raman/espresso/example/example01/result
@>gdb /home/raman/espresso/PW/pw.x
@>start <*.scf.in> *.scf.out
@>step



  &INPUT   ibrav=  4, celldm(1)=12.5680,celldm(3)=2.5,nat=22,ntyp=3,
     pseudop(1)='Sn.lda',
   pseudop(2)='Si.vbc',
    pseudop(3)='H.lda',
     pseudo_dir = '../../../PWSCF/pseudo/',
     fixatom=0,
     isolve=1,
     iswitch=1,
     nbnd=40,
     degauss=0.002,
     ltaucry=.false.,
    lxkcry=.true.,
     tmp_dir='/tmp/',
    ecut(1) =12.0,
     beta(1) = 0.3,
     tr2 =  1.0d-16,
     lforce=.true., lstres=.false.,
    output_pot='sqrtpot',
 /
    0.000000000  -0.000000000   1.178356164  1
   -0.155714495  -0.269705458   0.932688714  2
    0.311428962  -0.000000000   0.932688714  2
   -0.155714495   0.269705458   0.932688714  2
    0.000000000  -0.000000000   0.789570385  2
   -0.500000000  -0.288675135   0.859209179  2
    0.500000000   0.288675135   0.859209179  2
    0.000000000  -0.000000000   0.468890247  2
   -0.500000000  -0.288675135   0.523201586  2
    0.500000000   0.288675135   0.523201586  2
   -0.338959747  -0.000000000   0.414491591  2
    0.169479884  -0.293547752   0.414491591  2
    0.169479884   0.293547752   0.414491591  2
   -0.336726252  -0.000000000   0.085119367  2
    0.168363136  -0.291613492   0.085119367  2
    0.168363136   0.291613492   0.085119367  2
   -0.166666667  -0.288675135  -0.006575914  2
   -0.166666667   0.288675135  -0.006575914  2
    0.333333333   0.000000000  -0.006575914  2
   -0.166666667  -0.288675135  -0.221469463  3
   -0.166666667   0.288675135  -0.221469463  3
    0.333333333   0.000000000  -0.221469463  3
  'Sn' 1 1 1.0
  'Si'  1 2 1.0
  'H'  1 3 1.0
 0
 3 3 1 0 0 0

Wish you good luck.


On Tue, Feb 23, 2010 at 8:31 AM, Wei Zhou <zdw2000 at gmail.com> wrote:

> I just want to read the program of pwscf1.02, but I cannot find any example
> input ,perhaps it is too old ,but it is simple than the newer version.
> so any help will be appreciated.
>
> --
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100223/29bc892f/attachment.htm 

From nicy04 at gmail.com  Tue Feb 23 03:31:29 2010
From: nicy04 at gmail.com (Adrian)
Date: Mon, 22 Feb 2010 20:31:29 -0600
Subject: [Pw_forum] Error in running GWW
Message-ID: <4558f4e61002221831q788c9328tfd3983e50c7588ed@mail.gmail.com>

Hi QE users:
     I download CVS QE from : cvs -d
:pserver:anonymous at scm.qe-forge.org:/cvsroot/q-e checkout espresso
 and successfully ./configure and make.

  However, when I run example02 in GWW_examples, two error message occurred.
%%%%

  running the phonon calculation at Gamma for computating the head of
bulk Si...[eldhcp197.ece.uiuc.edu:07282] MPI_ABORT invoked on rank 0
in communicator MPI_COMM_WORLD with errorcode 0
 done
  running the scf calculation for bulk Si (EXCHANGE part)... done
  running the pw4gww calculation at Gamma for computating the exchange
energies of bulk Si... done
  running the scf calculation with kpoints for bulk Si (WANNIER part)... done
  running the nscf calculation at GAMMA for bulk Si (WANNIER part)... done

 copy ../HEAD/si.e_head into the current directory .
cp: cannot stat `../HEAD/si.e_head': No such file or directory
  running the pw4gww calculation for bulk Si (WANNIER part)...At line
57 of file calculate_wing.f90 (unit = 99, file = '')
Fortran runtime error: File 'si.e_head' does not exist
Error condition encountered during test: exit status = 2
Aborting
%%%%

As you can see, MPI  doesn't work although when I did ./configure, it
is detected.
  Second, si.e_head wasn't created.

 I am wondering what I did wrong and how to fix it.

Thank you.

Cheers
Adrian

From zdw2000 at gmail.com  Tue Feb 23 10:17:39 2010
From: zdw2000 at gmail.com (Wei Zhou)
Date: Tue, 23 Feb 2010 17:17:39 +0800
Subject: [Pw_forum] can some one give me a example input for pwscf1.02?
In-Reply-To: <21fbc4791002221804n7f91771au579dd49a10573e94@mail.gmail.com>
References: <3e36a8fc1002221631i19d6b1cpc1461d4d6d48732@mail.gmail.com>
	<21fbc4791002221804n7f91771au579dd49a10573e94@mail.gmail.com>
Message-ID: <3e36a8fc1002230117v7695e7c1o7ceff0f120dcfd5f@mail.gmail.com>

thank you for your reply, but I cannot find this pseudopotential
pseudop(2)='Si.vbc',
    pseudop(3)='H.lda' anywhere,  it is a little difficult to find the old
format pseudopotential.


2010/2/23 xirainbow <nkxirainbow at gmail.com>

> Dear Zhou:
>
> I searched the forum and found a input file at *Dec 2002.*
> I hope it can help you. And I think you can find more input file in the
> mail list.
> This is web:
> http://www.democritos.it/pipermail/pw_forum/2002-December/000012.html
> The input file is at the end of this mail.
>
> Furthermore, I think gbd mode can give you some help about how it works.
> You can go into gdb mode by doing the following  steps(You can find more
> information at http://blog.sina.com.cn/s/blog_5f15ead20100gido.html):
> @>./configure --disable-parallel FFLAGS="-g" CFLAGS="-g"
>  @>make pw
> @>cd /home/raman/espresso/example/example01/result
> @>gdb /home/raman/espresso/PW/pw.x
> @>start <*.scf.in> *.scf.out
> @>step
>
>
>   &INPUT   ibrav=  4, celldm(1)=12.5680,celldm(3)=2.5,nat=22,ntyp=3,
>      pseudop(1)='Sn.lda',
>    pseudop(2)='Si.vbc',
>     pseudop(3)='H.lda',
>      pseudo_dir = '../../../PWSCF/pseudo/',
>      fixatom=0,
>      isolve=1,
>      iswitch=1,
>      nbnd=40,
>      degauss=0.002,
>      ltaucry=.false.,
>     lxkcry=.true.,
>      tmp_dir='/tmp/',
>     ecut(1) =12.0,
>      beta(1) = 0.3,
>      tr2 =  1.0d-16,
>      lforce=.true., lstres=.false.,
>     output_pot='sqrtpot',
>  /
>     0.000000000  -0.000000000   1.178356164  1
>    -0.155714495  -0.269705458   0.932688714  2
>     0.311428962  -0.000000000   0.932688714  2
>    -0.155714495   0.269705458   0.932688714  2
>     0.000000000  -0.000000000   0.789570385  2
>    -0.500000000  -0.288675135   0.859209179  2
>     0.500000000   0.288675135   0.859209179  2
>     0.000000000  -0.000000000   0.468890247  2
>    -0.500000000  -0.288675135   0.523201586  2
>     0.500000000   0.288675135   0.523201586  2
>    -0.338959747  -0.000000000   0.414491591  2
>     0.169479884  -0.293547752   0.414491591  2
>     0.169479884   0.293547752   0.414491591  2
>    -0.336726252  -0.000000000   0.085119367  2
>     0.168363136  -0.291613492   0.085119367  2
>     0.168363136   0.291613492   0.085119367  2
>    -0.166666667  -0.288675135  -0.006575914  2
>    -0.166666667   0.288675135  -0.006575914  2
>     0.333333333   0.000000000  -0.006575914  2
>    -0.166666667  -0.288675135  -0.221469463  3
>    -0.166666667   0.288675135  -0.221469463  3
>     0.333333333   0.000000000  -0.221469463  3
>   'Sn' 1 1 1.0
>   'Si'  1 2 1.0
>   'H'  1 3 1.0
>  0
>  3 3 1 0 0 0
>
> Wish you good luck.
>
>
>   On Tue, Feb 23, 2010 at 8:31 AM, Wei Zhou <zdw2000 at gmail.com> wrote:
>
>>   I just want to read the program of pwscf1.02, but I cannot find any
>> example input ,perhaps it is too old ,but it is simple than the newer
>> version.
>> so any help will be appreciated.
>>
>> --
>> ZhouDawei
>> JiLin Universiyt ,ChangChun ,China
>> zdw2000 at gmail.com
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100223/65c66f05/attachment.htm 

From giannozz at democritos.it  Tue Feb 23 10:33:28 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 23 Feb 2010 10:33:28 +0100
Subject: [Pw_forum] Error in running GWW
In-Reply-To: <4558f4e61002221831q788c9328tfd3983e50c7588ed@mail.gmail.com>
References: <4558f4e61002221831q788c9328tfd3983e50c7588ed@mail.gmail.com>
Message-ID: <6578D8B8-0801-467E-80AF-9E37419FBCA7@democritos.it>


On Feb 23, 2010, at 3:31 , Adrian wrote:

>  I am wondering what I did wrong and how to fix it

there is something to be fixed in GWW right now.

Please, when you report an error, look at output files
for more significant error messages.
"MPI_ABORT invoked on rank 0" means
"a code running MPI crashed" and nothing more

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From sclauzer at sissa.it  Tue Feb 23 10:35:11 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Tue, 23 Feb 2010 10:35:11 +0100
Subject: [Pw_forum] can some one give me a example input for pwscf1.02?
In-Reply-To: <3e36a8fc1002230117v7695e7c1o7ceff0f120dcfd5f@mail.gmail.com>
References: <3e36a8fc1002221631i19d6b1cpc1461d4d6d48732@mail.gmail.com>	<21fbc4791002221804n7f91771au579dd49a10573e94@mail.gmail.com>
	<3e36a8fc1002230117v7695e7c1o7ceff0f120dcfd5f@mail.gmail.com>
Message-ID: <4B83A14F.1030308@sissa.it>

Dear Wei Zhou,

   you are strongly encouraged to move to the latest version of PWscf (which you can 
download from www.quantum-espresso.org or qe-forge.org), unless you have a specific reason 
(other than "I don't want to make any little effort in learning how to use the new input 
syntax") to use a very old version such that you mention (about 8 yrs old!).
   The older versions are no more maintained and lack of many interesting features and 
improvements that have been added with time and that you may need sooner or later.
   Moreover, I think you will not get much assistance from the developers or from the 
forum users if you insist in using that version.
   You will not even be able to understand the large number of examples which are included 
in the latest versions if you don't know the current input syntax of the code (which has 
more or less stabilized in the last years).

Hope I've convinced you,


Cheers

GS

Wei Zhou wrote:
> thank you for your reply, but I cannot find this pseudopotential  
> pseudop(2)='Si.vbc',
>     pseudop(3)='H.lda' anywhere,  it is a little difficult to find the 
> old format pseudopotential.
>  
> 
> 2010/2/23 xirainbow <nkxirainbow at gmail.com <mailto:nkxirainbow at gmail.com>>
> 
>     Dear Zhou:
> 
>     I searched the forum and found a input file at *Dec 2002.*
>     I hope it can help you. And I think you can find more input file in
>     the mail list.
>     This is
>     web:http://www.democritos.it/pipermail/pw_forum/2002-December/000012.html
>     The input file is at the end of this mail.
> 
>     Furthermore, I think gbd mode can give you some help about how it works.
>     You can go into gdb mode by doing the following  steps(You can find
>     more information
>     at http://blog.sina.com.cn/s/blog_5f15ead20100gido.html):
>     @>./configure --disable-parallel FFLAGS="-g" CFLAGS="-g"
>     @>make pw
>     @>cd /home/raman/espresso/example/example01/result
>     @>gdb /home/raman/espresso/PW/pw.x
>     @>start <*.scf.in <http://scf.in/>> *.scf.out
>     @>step
> 
> 
>       &INPUT   ibrav=  4, celldm(1)=12.5680,celldm(3)=2.5,nat=22,ntyp=3,
>          pseudop(1)='Sn.lda',
>        pseudop(2)='Si.vbc',
>         pseudop(3)='H.lda',
>          pseudo_dir = '../../../PWSCF/pseudo/',
>          fixatom=0,
>          isolve=1,
>          iswitch=1,
>          nbnd=40,
>          degauss=0.002,
>          ltaucry=.false.,
>         lxkcry=.true.,
>          tmp_dir='/tmp/',
>         ecut(1) =12.0,
>          beta(1) = 0.3,
>          tr2 =  1.0d-16,
>          lforce=.true., lstres=.false.,
>         output_pot='sqrtpot',
>      /
>         0.000000000  -0.000000000   1.178356164  1
>        -0.155714495  -0.269705458   0.932688714  2
>         0.311428962  -0.000000000   0.932688714  2
>        -0.155714495   0.269705458   0.932688714  2
>         0.000000000  -0.000000000   0.789570385  2
>        -0.500000000  -0.288675135   0.859209179  2
>         0.500000000   0.288675135   0.859209179  2
>         0.000000000  -0.000000000   0.468890247  2
>        -0.500000000  -0.288675135   0.523201586  2
>         0.500000000   0.288675135   0.523201586  2
>        -0.338959747  -0.000000000   0.414491591  2
>         0.169479884  -0.293547752   0.414491591  2
>         0.169479884   0.293547752   0.414491591  2
>        -0.336726252  -0.000000000   0.085119367  2
>         0.168363136  -0.291613492   0.085119367  2
>         0.168363136   0.291613492   0.085119367  2
>        -0.166666667  -0.288675135  -0.006575914  2
>        -0.166666667   0.288675135  -0.006575914  2
>         0.333333333   0.000000000  -0.006575914  2
>        -0.166666667  -0.288675135  -0.221469463  3
>        -0.166666667   0.288675135  -0.221469463  3
>         0.333333333   0.000000000  -0.221469463  3
>       'Sn' 1 1 1.0
>       'Si'  1 2 1.0
>       'H'  1 3 1.0
>      0
>      3 3 1 0 0 0
> 
>     Wish you good luck.
> 
> 
>     On Tue, Feb 23, 2010 at 8:31 AM, Wei Zhou <zdw2000 at gmail.com
>     <mailto:zdw2000 at gmail.com>> wrote:
> 
>         I just want to read the program of pwscf1.02, but I cannot find
>         any example input ,perhaps it is too old ,but it is simple than
>         the newer version.
>         so any help will be appreciated.
> 
>         -- 
>         ZhouDawei
>         JiLin Universiyt ,ChangChun ,China
>         zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> 
>         _______________________________________________
>         Pw_forum mailing list
>         Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>         http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
>     -- 
>     ____________________________________
>     Hui Wang
>     School of physics, Nankai University, Tianjin, China
> 
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> -- 
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From giannozz at democritos.it  Tue Feb 23 10:35:53 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 23 Feb 2010 10:35:53 +0100
Subject: [Pw_forum] can some one give me a example input for pwscf1.02?
In-Reply-To: <3e36a8fc1002230117v7695e7c1o7ceff0f120dcfd5f@mail.gmail.com>
References: <3e36a8fc1002221631i19d6b1cpc1461d4d6d48732@mail.gmail.com>
	<21fbc4791002221804n7f91771au579dd49a10573e94@mail.gmail.com>
	<3e36a8fc1002230117v7695e7c1o7ceff0f120dcfd5f@mail.gmail.com>
Message-ID: <81A173C5-CF2C-4F9F-8E56-74AA0C89CC58@democritos.it>


On Feb 23, 2010, at 10:17 , Wei Zhou wrote:

> thank you for your reply, but I cannot find this pseudopotential
> pseudop(2)='Si.vbc',  pseudop(3)='H.lda' anywhere

-------------- next part --------------
A non-text attachment was scrubbed...
Name: H.vbc
Type: application/octet-stream
Size: 2305 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100223/592c098f/attachment-0002.obj 
-------------- next part --------------

-------------- next part --------------
A non-text attachment was scrubbed...
Name: Si.vbc
Type: application/octet-stream
Size: 18804 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100223/592c098f/attachment-0003.obj 
-------------- next part --------------

---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From zdw2000 at gmail.com  Tue Feb 23 11:17:04 2010
From: zdw2000 at gmail.com (Wei Zhou)
Date: Tue, 23 Feb 2010 18:17:04 +0800
Subject: [Pw_forum] can some one give me a example input for pwscf1.02?
In-Reply-To: <4B83A14F.1030308@sissa.it>
References: <3e36a8fc1002221631i19d6b1cpc1461d4d6d48732@mail.gmail.com>
	<21fbc4791002221804n7f91771au579dd49a10573e94@mail.gmail.com>
	<3e36a8fc1002230117v7695e7c1o7ceff0f120dcfd5f@mail.gmail.com>
	<4B83A14F.1030308@sissa.it>
Message-ID: <3e36a8fc1002230217i67b36eb7yd995ce7dad8dd2a9@mail.gmail.com>

thank your for your advice and you pseudopotential ,I will try it . thank
you again.

2010/2/23 Gabriele Sclauzero <sclauzer at sissa.it>

> Dear Wei Zhou,
>
>   you are strongly encouraged to move to the latest version of PWscf (which
> you can
> download from www.quantum-espresso.org or qe-forge.org), unless you have a
> specific reason
> (other than "I don't want to make any little effort in learning how to use
> the new input
> syntax") to use a very old version such that you mention (about 8 yrs
> old!).
>   The older versions are no more maintained and lack of many interesting
> features and
> improvements that have been added with time and that you may need sooner or
> later.
>   Moreover, I think you will not get much assistance from the developers or
> from the
> forum users if you insist in using that version.
>   You will not even be able to understand the large number of examples
> which are included
> in the latest versions if you don't know the current input syntax of the
> code (which has
> more or less stabilized in the last years).
>
> Hope I've convinced you,
>
>
> Cheers
>
> GS
>
> --
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100223/3e8ab825/attachment.htm 

From zdw2000 at gmail.com  Wed Feb 24 02:30:05 2010
From: zdw2000 at gmail.com (Wei Zhou)
Date: Wed, 24 Feb 2010 09:30:05 +0800
Subject: [Pw_forum] the high symmetry line of bcc phonon dispersion
	calculated by pw4.1.2
Message-ID: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>

hello all, recently I calculated the phonon of  bcc sodium using pw4.1.2,
when I plot the phonon dispersion along high symmtry ,I meet a problem;
for bcc structure ,there are four high symmetry points in crystall
coordinations :
*G:(0,0,0)    H**(1/2,-1/2,1/2 )  P:(1/4,1/4,1/4)   N: (0,0,1/2 )*
**and the pwscf give the following bcc basis
 crystal axes: (cart. coord. in units of a_0)
               a(1) = (  0.500000  0.500000  0.500000 )
               a(2) = ( -0.500000  0.500000  0.500000 )
               a(3) = ( -0.500000 -0.500000  0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  1.000000 )
               b(2) = ( -1.000000  1.000000  0.000000 )
               b(3) = (  0.000000 -1.000000  1.000000 )
and I turn the high symmetry points into 2 pi/a units using pwscf ,then the
four high symmetry points became :
* G :(0,0,0) ,H* *( 1.00  -1.00,1.00), P(0.00,0.00, 0.50),N(0.00, -0.50,
0.50)*
 I plot the phonon  dispersion along the high symmetry *H-P-G-H-N-P-N-G, *the
results is obivously wrong, which differ the results from others ,I am sure
the phonon calculations does not have problem , the problem is to how to get
the correct the symmetry lines.
 and I also found if I use the following high symmetry points directly ,then
the results is OK
* G :(0,0,0) ,H* *( 0.00  1.00,0.00), P(0.5,0.5, 0.50),N(0.5, 0.5, 0.00)*
then I feel puzzled, would some one give some idea about this?
any help will be appreciated

-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/af49c8c6/attachment.htm 

From nicy04 at gmail.com  Wed Feb 24 05:38:01 2010
From: nicy04 at gmail.com (Adrian)
Date: Tue, 23 Feb 2010 22:38:01 -0600
Subject: [Pw_forum] Error in running GWW
In-Reply-To: <6578D8B8-0801-467E-80AF-9E37419FBCA7@democritos.it>
References: <4558f4e61002221831q788c9328tfd3983e50c7588ed@mail.gmail.com>
	<6578D8B8-0801-467E-80AF-9E37419FBCA7@democritos.it>
Message-ID: <4558f4e61002232038y655a7e6dq1b6d1b32988b2ae8@mail.gmail.com>

 Thank you, Paolo.

  I noticed MPI didn't work in output files but I didn't know why.
   Since when I tried espresso-4.1.2, MPI worked well (I can use 4 processors).
  But for CVS version, MPI didn't work and only one processor was running.

  As for the failure to creation of si.e_head, I was trying to figure
out it's due to my build-up or GWW itself.

 Thank you

Adrian



On Tue, Feb 23, 2010 at 3:33 AM, Paolo Giannozzi <giannozz at democritos.it> wrote:
>
> On Feb 23, 2010, at 3:31 , Adrian wrote:
>
>> ?I am wondering what I did wrong and how to fix it
>
> there is something to be fixed in GWW right now.
>
> Please, when you report an error, look at output files
> for more significant error messages.
> "MPI_ABORT invoked on rank 0" means
> "a code running MPI crashed" and nothing more
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From gianluca.giovannetti at gmail.com  Wed Feb 24 09:50:42 2010
From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti)
Date: Wed, 24 Feb 2010 09:50:42 +0100
Subject: [Pw_forum] PW+W90 spin polarized calculations
Message-ID: <7234ba151002240050u16821a2xb0bdbce61d402d32@mail.gmail.com>

Dear All,

i`m performing PW+W90 spin polarized calculations.

I first do a scf run:
---------------------------------------------------------------------------------------
FeSe
 &control
    calculation     =  'scf'
    restart_mode    =  'from_scratch'
    prefix          =  'fese'
    tprnfor         =  .true.
    pseudo_dir      =  './'
    outdir          =  './'
    iprint          =   2
/
 &system
    ibrav           =  8
    celldm(1)       =  10.0733642480265
    celldm(2)       =  1.00000000000000
    celldm(3)       =  1.0291721306383
    nat             =  8
    ntyp            =  5
    ecutwfc         =  25.0
    ecutrho         =  300.0
    nbnd            =  80
    occupations     =  'smearing'
    smearing        =  'methfessel-paxton'
    degauss         =  0.01
    nspin = 2
    starting_magnetization(1) =  1.0
    starting_magnetization(2) =  1.0
    starting_magnetization(3) = -1.0
    starting_magnetization(4) = -1.0
    starting_magnetization(5) =  0.0
    lda_plus_u      =.true.
    Hubbard_U(1)    =  1.d-8
    Hubbard_U(2)    =  1.d-8
    Hubbard_U(3)    =  1.d-8
    Hubbard_U(4)    =  1.d-8
    Hubbard_alpha(1) = 1.d-8
    Hubbard_alpha(2) = 1.d-8
    Hubbard_alpha(3) = 1.d-8
    Hubbard_alpha(4) = 1.d-8
/
 &electrons
    conv_thr        =   1.0d-8
    diagonalization =  'cg'
/
ATOMIC_SPECIES
 Fe1 55.845   Fe.pbe-sp-van.UPF
 Fe2 55.845   Fe.pbe-sp-van.UPF
 Fe3 55.845   Fe.pbe-sp-van.UPF
 Fe4 55.845   Fe.pbe-sp-van.UPF
 Se 78.96    Se.pbe-van.UPF
ATOMIC_POSITIONS { angstrom }
Fe1   0.00000000  2.66529759  2.74305000
Fe2   0.00000000  0.00000000  2.74305000
Fe3   2.66529759  2.66529759  2.74305000
Fe4   2.66529759  0.00000000  2.74305000
Se   1.33264880  3.99794639  4.02515157
Se   3.99794639  3.99794639  1.46094843
Se   3.99794639  1.33264880  4.02515157
Se   1.33264880  1.33264880  1.46094843
K_POINTS {automatic}
12 12 8 0 0 0
---------------------------------------------------------------------------------------

then a nscf run:
---------------------------------------------------------------------------------------
FeSe
 &control
    calculation     =  'nscf'
!    restart_mode    =  'from_scratch'
    prefix          =  'fese'
    tprnfor         =  .true.
    pseudo_dir      =  './'
    outdir          =  './'
    iprint          =   2
    wf_collect = .true.
/
 &system
    ibrav           =  8
    celldm(1)       =  10.0733642480265
    celldm(2)       =  1.00000000000000
    celldm(3)       =  1.0291721306383
    nat             =  8
    ntyp            =  5
    ecutwfc         =  25.0
    ecutrho         =  300.0
    nbnd            =  80
    occupations     =  'smearing'
    smearing        =  'methfessel-paxton'
    degauss         =  0.01
    nspin = 2
    starting_magnetization(1) =  1.0
    starting_magnetization(2) =  1.0
    starting_magnetization(3) = -1.0
    starting_magnetization(4) = -1.0
    starting_magnetization(5) =  0.0
    lda_plus_u      =.true.
    Hubbard_U(1)    =  1.d-8
    Hubbard_U(2)    =  1.d-8
    Hubbard_U(3)    =  1.d-8
    Hubbard_U(4)    =  1.d-8
    Hubbard_alpha(1) = 1.d-8
    Hubbard_alpha(2) = 1.d-8
    Hubbard_alpha(3) = 1.d-8
    Hubbard_alpha(4) = 1.d-8
    nosym=.true.
    noinv=.true.
/
 &electrons
    conv_thr        =   1.0d-8
    diagonalization =  'cg'
/
ATOMIC_SPECIES
 Fe1 55.845   Fe.pbe-sp-van.UPF
 Fe2 55.845   Fe.pbe-sp-van.UPF
 Fe3 55.845   Fe.pbe-sp-van.UPF
 Fe4 55.845   Fe.pbe-sp-van.UPF
 Se 78.96    Se.pbe-van.UPF
ATOMIC_POSITIONS { angstrom }
Fe1   0.00000000  2.66529759  2.74305000
Fe2   0.00000000  0.00000000  2.74305000
Fe3   2.66529759  2.66529759  2.74305000
Fe4   2.66529759  0.00000000  2.74305000
Se   1.33264880  3.99794639  4.02515157
Se   3.99794639  3.99794639  1.46094843
Se   3.99794639  1.33264880  4.02515157
Se   1.33264880  1.33264880  1.46094843
K_POINTS crystal
1152
[...here i removed the list....]
---------------------------------------------------------------------------------------

then i start with Wannier90.
Let look only at the spin channel "up".

I run at first:

/work/aha/giovanne/ESPRESSO/espresso-4.0.5/W90/wannier90.x -pp  FeSe_up

the FeSe_up input file looks like:
---------------------------------------------------------------------------------------
num_wann        = 20
num_iter        = 5000

dis_num_iter    =  500

iprint = 3

exclude_bands : 1-32,53-80

write_r2mn=.true.
hr_plot=.true.

kmesh_tol=0.00001

spin = up

begin atoms_cart
ang
Fe   0.00000000  2.66529759  2.74305000
Fe   0.00000000  0.00000000  2.74305000
Fe   2.66529759  2.66529759  2.74305000
Fe   2.66529759  0.00000000  2.74305000
Se   1.33264880  3.99794639  4.02515157
Se   3.99794639  3.99794639  1.46094843
Se   3.99794639  1.33264880  4.02515157
Se   1.33264880  1.33264880  1.46094843
end atoms_cart

begin kpoint_path
G 0.0000 0.0000 0.000 X 0.5000 0.0000 0.0000
X 0.5000 0.0000 0.000 M 0.5000 0.5000 0.000
M 0.5000 0.5000 0.000 Y 0.0000 0.5000 0.0000
Y 0.0000 0.5000 0.000 G 0.0000 0.0000 0.0000
G 0.0000 0.0000 0.000 Z 0.0000 0.0000 0.5000
end kpoint_path
bands_plot =T

!fermi_surface_plot = .true.

!To plot the WF
!wannier_plot = T
!wannier_plot_supercell = 2
!wannier_plot_list = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
!restart = plot

guiding_centres = T

begin projections
Fe:dxy;dxz;dyz;dx2-y2;dz2
end projections


begin unit_cell_cart
bohr
10.0733642480265 0.0000 0.0000
0.0000 10.0733642480265 0.0000
0.0000 0.0000   10.3672257458371
end unit_cell_cart

mp_grid : 12 12 8

begin kpoints
[....]
end kpoints
---------------------------------------------------------------------------------------
then:

mpirun -np 8 /work/aha/giovanne/ESPRESSO/espresso-4.0.5/bin/pw2wannier90.x <
FeSe_up.pw2wan

with FeSe_up.pw2wan:
---------------------------------------------------------------------------------------
&inputpp
   outdir = './'
   prefix = 'fese'
   seedname = 'FeSe_up'
   spin_component = 'up'
   write_mmn = .true.
   write_amn = .true.
   write_unk = .true.
/
---------------------------------------------------------------------------------------
once i re-run W90 as:

/work/aha/giovanne/ESPRESSO/espresso-4.0.5/W90/wannier90.x FeSe_up

i get the following error:

---------------------------------------------------------------------------------------
Found a mismatch in FeSe_up.eig
Wanted band  : 1 found band  : 21
Wanted kpoint: 2 found kpoint: 1

A common cause of this error is using the wrong
number of bands. Check your input files.
If your pseudopotentials have shallow core states remember
to account for these electrons.

 Exiting.......
 param_read: mismatch in FeSe_up.eig
---------------------------------------------------------------------------------------

i think i should have 20 eigenvalues in FeSe_up.eig but they are 40.

Could you please help me to understand it?

thank you.

Gianluca
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/cc91e261/attachment-0001.htm 

From paulatto at sissa.it  Wed Feb 24 10:01:24 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Wed, 24 Feb 2010 10:01:24 +0100
Subject: [Pw_forum] Error in running GWW
In-Reply-To: <4558f4e61002232038y655a7e6dq1b6d1b32988b2ae8@mail.gmail.com>
References: <4558f4e61002221831q788c9328tfd3983e50c7588ed@mail.gmail.com>
	<6578D8B8-0801-467E-80AF-9E37419FBCA7@democritos.it>
	<4558f4e61002232038y655a7e6dq1b6d1b32988b2ae8@mail.gmail.com>
Message-ID: <op.u8mjcmm0a8x26q@vanoxite.impmc.jussieu.fr>

On Wed, 24 Feb 2010 05:38:01 +0100, Adrian <nicy04 at gmail.com> wrote:
>   I noticed MPI didn't work in output files but I didn't know why.
>    Since when I tried espresso-4.1.2, MPI worked well (I can use 4  
> processors).
>   But for CVS version, MPI didn't work and only one processor was  
> running.

Dear Adrian,
I don't think it is an MPi problem. It is more likely that the head  
calculation (head.x) crashes for some reason while MPI is just reporting  
the crash. Please have a look at file si8_ph_head.out in the HEAD/  
subdirectory of the example. By "have a look" I mean: open the file with a  
text editor, and possibly send a copy to this mailing list.

best regards

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From paulatto at sissa.it  Wed Feb 24 10:04:16 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Wed, 24 Feb 2010 10:04:16 +0100
Subject: [Pw_forum] annoying failure notice
In-Reply-To: <DMWVUOIYKFQKHRGNQXQFGJPCHWIL.MAILER-DAEMON@mail.sdu.edu.cn>
References: <DMWVUOIYKFQKHRGNQXQFGJPCHWIL.MAILER-DAEMON@mail.sdu.edu.cn>
Message-ID: <op.u8mjheo2a8x26q@vanoxite.impmc.jussieu.fr>

To whoever is the mailing-list administrator,
could you please remove this address from the subscribers?
> yupiaofei at mail.sdu.edu.cn

His mailbox is over-quota, bouncing all the messages since a few months  
ago.

cheers

-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***

post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously:
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From giannozz at democritos.it  Wed Feb 24 10:17:46 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 24 Feb 2010 10:17:46 +0100
Subject: [Pw_forum] annoying failure notice
In-Reply-To: <op.u8mjheo2a8x26q@vanoxite.impmc.jussieu.fr>
References: <DMWVUOIYKFQKHRGNQXQFGJPCHWIL.MAILER-DAEMON@mail.sdu.edu.cn>
	<op.u8mjheo2a8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <CF3175A0-8E8C-44EE-9A89-2412E0C56708@democritos.it>


On Feb 24, 2010, at 10:04 , Lorenzo Paulatto wrote:

> could you please remove this address from the subscribers?

done. For some reason I ignore, the mailing list software
does not recognize failure notices sent by mail.sdu.edu.cn

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From nnlinh at sissa.it  Wed Feb 24 11:13:48 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Wed, 24 Feb 2010 11:13:48 +0100
Subject: [Pw_forum] the high symmetry line of bcc phonon
 dispersion	calculated by pw4.1.2
In-Reply-To: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>
References: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>
Message-ID: <4B84FBDC.2000807@sissa.it>

Wei Zhou wrote:
> hello all, recently I calculated the phonon of  bcc sodium using 
> pw4.1.2, when I plot the phonon dispersion along high symmtry ,I meet 
> a problem;
> for bcc structure ,there are four high symmetry points in crystall 
> coordinations : 
> *G:(0,0,0)    H**(1/2,-1/2,1/2 )  P:(1/4,1/4,1/4)   N: (0,0,1/2 )*
I don't understand about G(0,0,0); it should be Gama point ???
> **and the pwscf give the following bcc basis
>  crystal axes: (cart. coord. in units of a_0)
>                a(1) = (  0.500000  0.500000  0.500000 )
>                a(2) = ( -0.500000  0.500000  0.500000 )
>                a(3) = ( -0.500000 -0.500000  0.500000 )
> reciprocal axes: (cart. coord. in units 2 pi/a_0)
>                b(1) = (  1.000000  0.000000  1.000000 )
>                b(2) = ( -1.000000  1.000000  0.000000 )
>                b(3) = (  0.000000 -1.000000  1.000000 )
> and I turn the high symmetry points into 2 pi/a units using 
> pwscf ,then the four high symmetry points became :
> * G :(0,0,0) ,H* *( 1.00  -1.00,1.00), P(0.00,0.00, 0.50),N(0.00, 
> -0.50, 0.50)*
>  I plot the phonon  dispersion along the high 
> symmetry *H-P-G-H-N-P-N-G, *the results is obivously wrong, which 
> differ the results from others
How did you find the intermediate points in the path between the high 
symmetry points? I suggest to use xcrysden tool to visualize the 
primitive Brillouin zone of bcc lattice, and estimate the exact values 
of the special points and the path between them.
> I am sure the phonon calculations does not have problem , the problem 
> is to how to get the correct the symmetry lines.
>  and I also found if I use the following high symmetry points 
> directly ,then the results is OK
> * G :(0,0,0) ,H* *( 0.00  1.00,0.00), P(0.5,0.5, 0.50),N(0.5, 0.5, 0.00)*
for sure, the calculation should be right because they are the high 
symmetry points.
> then I feel puzzled, would some one give some idea about this?

> any help will be appreciated
>
> -- 
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From marsamos at democritos.it  Wed Feb 24 11:24:25 2010
From: marsamos at democritos.it (marsamos at democritos.it)
Date: Wed, 24 Feb 2010 11:24:25 +0100
Subject: [Pw_forum] Error in running GWW
In-Reply-To: <op.u8mjcmm0a8x26q@vanoxite.impmc.jussieu.fr>
References: <4558f4e61002221831q788c9328tfd3983e50c7588ed@mail.gmail.com>
	<6578D8B8-0801-467E-80AF-9E37419FBCA7@democritos.it>
	<4558f4e61002232038y655a7e6dq1b6d1b32988b2ae8@mail.gmail.com>
	<op.u8mjcmm0a8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <20100224112425.kfcj4e6agckcks84@mail.democritos.it>

Dear All, GWW is in a beta phase. The running of head.x is only needed 
(if I remember correctly) if k points are used. The problem with head.x 
at the moment is that head.x is strongly bound to PH and PH has been 
changed so much this last months. GWW is compiling (which is almost the 
only thing that is tested for packages that are still in beta phase), 
but not working properly. We will work on that next week.

bests

Layla

Quoting Lorenzo Paulatto <paulatto at sissa.it>:

> On Wed, 24 Feb 2010 05:38:01 +0100, Adrian <nicy04 at gmail.com> wrote:
>>   I noticed MPI didn't work in output files but I didn't know why.
>>    Since when I tried espresso-4.1.2, MPI worked well (I can use 4
>> processors).
>>   But for CVS version, MPI didn't work and only one processor was
>> running.
>
> Dear Adrian,
> I don't think it is an MPi problem. It is more likely that the head
> calculation (head.x) crashes for some reason while MPI is just reporting
> the crash. Please have a look at file si8_ph_head.out in the HEAD/
> subdirectory of the example. By "have a look" I mean: open the file with a
> text editor, and possibly send a copy to this mailing list.
>
> best regards
>
> --
> Lorenzo Paulatto
>
> *** Note: my affiliation has changed! please send future
> correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***
>
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously:
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Dr. L. Martin-Samos
tel. +39 040 3787 429
CNR-DEMOCRITOS and
International School for Advanced Studies (ISAS-SISSA)
via Beirut 2-4
34151 Trieste Italy

----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.


From dimpy.sharma at tyndall.ie  Wed Feb 24 13:53:28 2010
From: dimpy.sharma at tyndall.ie (Dimpy Sharma)
Date: Wed, 24 Feb 2010 12:53:28 -0000
Subject: [Pw_forum] summation of total PDOS does not matches the Total DOS
Message-ID: <D4A761F73683694BBD69D634FF298015533CF7@MAIL.tyndall.ie>


Hi quantum espresso users,

The summation of all the projected  density of states is not matching the total density of states at higher energy.I repeated my calculationby reducing the number of bands. I got a spiiling parameter of 0.0174. My system is Si and H.Can anyone please tell me , where can I get some refrences about the spilling parameter .I used the following parameters
  etot_conv_thr = 1.D-4
   forc_conv_thr = 1.D-3
           nstep = 600
          wf_collect = .true

       ecutwfc = 40
      ecutrho = 160.0
   diagonalization ='david'
        mixing_mode = 'plain'
           conv_thr = 1.0d-6
        mixing_beta = 0.3

Thanks and regards

Dimpy

UCC,Ireland
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/bf66a434/attachment.htm 

From zdw2000 at gmail.com  Wed Feb 24 13:59:40 2010
From: zdw2000 at gmail.com (Wei Zhou)
Date: Wed, 24 Feb 2010 20:59:40 +0800
Subject: [Pw_forum] the high symmetry line of bcc phonon dispersion
	calculated by pw4.1.2
In-Reply-To: <4B84FBDC.2000807@sissa.it>
References: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>
	<4B84FBDC.2000807@sissa.it>
Message-ID: <3e36a8fc1002240459h793fe797ic26976085d943d61@mail.gmail.com>

first let me  thank Ngoc Linh Nguyen for your reply.
      the high  symmetry *H-P-Gam-H-N-P-N-Gam is found in other papers,
which is correct. what I feel puzzled is the coordination of high symmetry
points.
      from the web of
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list, it give the
crystal coordination of bcc as following ;
k-vector label Wyckoff position  Parameters
CDML  ITA  ITA
GM  0,0,0  4
H  1/2,-1/2,1/2
P  1/4,1/4,1/4
N  0,0,1/2  24
and the pwscf give the following bcc basis
 reciprocal axes: (cart. coord. in units 2 pi/a_0)
                b(1) = (  1.000000  0.000000  1.000000 )
                b(2) = ( -1.000000  1.000000  0.000000 )
                b(3) = (  0.000000 -1.000000  1.000000 )
then I changed the above coordination H, P,N, into 2pi unit, they became
 Gam(0,0,0) ,H( 1.00  -1.00,1.00), P(0.00,0.00, 0.50),N(0.00, -0.50, 0.50),
when I plot the phonon dispersion using the above coordination in 2pi unit,
I found the results is wrong . I just to feel puzzle why my results is wrong


 The correct coordination shoud be G :(0,0,0) ,H( 0.00  1.00,0.00),
P(0.5,0.5, 0.50),N(0.5, 0.5, 0.00), so it is strange for me to this results



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/b769099b/attachment.htm 

From sclauzer at sissa.it  Wed Feb 24 14:17:28 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 24 Feb 2010 14:17:28 +0100
Subject: [Pw_forum] the high symmetry line of bcc phonon
 dispersion	calculated by pw4.1.2
In-Reply-To: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>
References: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>
Message-ID: <4B8526E8.1080801@sissa.it>

Wei Zhou wrote:
> hello all, recently I calculated the phonon of  bcc sodium using 
> pw4.1.2, when I plot the phonon dispersion along high symmtry ,I meet a 
> problem;
> for bcc structure ,there are four high symmetry points in crystall 
> coordinations : 
> *G:(0,0,0)    H**(1/2,-1/2,1/2 )  P:(1/4,1/4,1/4)   N: (0,0,1/2 )*
>  I plot the phonon  dispersion along the high symmetry *H-P-G-H-N-P-N-G, 
> *the results is obivously wrong, which differ the results from others ,I 
> am sure the phonon calculations does not have problem , the problem is 
> to how to get the correct the symmetry lines.
>  and I also found if I use the following high symmetry points 
> directly ,then the results is OK
> * G :(0,0,0) ,H* *( 0.00  1.00,0.00), P(0.5,0.5, 0.50),N(0.5, 0.5, 0.00)*

How did you get this points? Have you tried all the possible permutations? :)
You get the correct result because these are the correct coordinates in the convention 
followed by the PH code (which is however quite standard when specifying k or q points for 
the cubic systems).
The q-points should be given in Cartesian coordinates and units of 2\pi/a. If you draw the 
BZ of the BCC lattice (which corresponds to the Wigner-Seitz cell of the FCC) with the 
axis of the conventional cell (a SC cell containing 4 atoms) along the x, y, and z 
Cartesian axis you will realize it.

HTH

GS

> then I feel puzzled, would some one give some idea about this?
> any help will be appreciated
> 
> -- 
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From sclauzer at sissa.it  Wed Feb 24 14:25:16 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 24 Feb 2010 14:25:16 +0100
Subject: [Pw_forum] summation of total PDOS does not matches the Total
 DOS
In-Reply-To: <D4A761F73683694BBD69D634FF298015533CF7@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533CF7@MAIL.tyndall.ie>
Message-ID: <4B8528BC.9000505@sissa.it>



Dimpy Sharma wrote:
> 
> Hi quantum espresso users,
> 
> The summation of all the projected  density of states is not matching 
> the total density of states at higher energy.I repeated my calculationby 
> reducing the number of bands. I got a spiiling parameter of 0.0174. My 
> system is Si and H.Can anyone please tell me , where can I get some 
> refrences about the spilling parameter .I used the following parameters

The best source of information is to look inside the code. For instance:

[sclauzer at hg1 espresso-4.1.2]$ grep spilling PP/*.f90
PP/projwfc.f90:  ! calculates Lowdin charges, spilling parameter, projected DOS
PP/projwfc.f90:     ! The spilling parameter measures the ability of the basis provided by
PP/projwfc.f90:     ! The spilling parameter measures the ability of the basis provided by
PP/projwfc.f90:     ! The spilling parameter measures the ability of the basis provided by

and inside the file you'll find the reference:
...
      psum = SUM(charges(:,:,:)) / nelec
      WRITE( stdout, '(5x,"Spilling Parameter: ",f8.4)') 1.0d0 - psum
      !
      ! Sanchez-Portal et al., Sol. State Commun.  95, 685 (1995).
      ! The spilling parameter measures the ability of the basis provided by
      ! the pseudo-atomic wfc to represent the PW eigenstates,
      ! by measuring how much of the subspace of the Hamiltonian
      ! eigenstates falls outside the subspace spanned by the atomic basis
      !
      DEALLOCATE (charges)
...


HTH

GS

>   etot_conv_thr = 1.D-4
>    forc_conv_thr = 1.D-3
>            nstep = 600
>           wf_collect = .true
> 
>        ecutwfc = 40
>       ecutrho = 160.0
>    diagonalization ='david'
>         mixing_mode = 'plain'
>            conv_thr = 1.0d-6
>         mixing_beta = 0.3
> 
> Thanks and regards
> 
> Dimpy
> 
> UCC,Ireland
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From zdw2000 at gmail.com  Wed Feb 24 14:32:58 2010
From: zdw2000 at gmail.com (Wei Zhou)
Date: Wed, 24 Feb 2010 21:32:58 +0800
Subject: [Pw_forum] the high symmetry line of bcc phonon dispersion
	calculated by pw4.1.2
In-Reply-To: <4B8526E8.1080801@sissa.it>
References: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>
	<4B8526E8.1080801@sissa.it>
Message-ID: <3e36a8fc1002240532l4403cedenb92742c5c13406ab@mail.gmail.com>

2010/2/24 Gabriele Sclauzero <sclauzer at sissa.it>

> Wei Zhou wrote:
> > hello all, recently I calculated the phonon of  bcc sodium using
> > pw4.1.2, when I plot the phonon dispersion along high symmtry ,I meet a
> > problem;
> > for bcc structure ,there are four high symmetry points in crystall
> > coordinations :
> > *G:(0,0,0)    H**(1/2,-1/2,1/2 )  P:(1/4,1/4,1/4)   N: (0,0,1/2 )*
> >  I plot the phonon  dispersion along the high symmetry *H-P-G-H-N-P-N-G,
> > *the results is obivously wrong, which differ the results from others ,I
> > am sure the phonon calculations does not have problem , the problem is
> > to how to get the correct the symmetry lines.
> >  and I also found if I use the following high symmetry points
> > directly ,then the results is OK
> > * G :(0,0,0) ,H* *( 0.00  1.00,0.00), P(0.5,0.5, 0.50),N(0.5, 0.5, 0.00)*
>
> How did you get this points? Have you tried all the possible permutations?
> :)
> You get the correct result because these are the correct coordinates in the
> convention
> followed by the PH code (which is however quite standard when specifying k
> or q points for
> the cubic systems).
> The q-points should be given in Cartesian coordinates and units of 2\pi/a.
> If you draw the
> BZ of the BCC lattice (which corresponds to the Wigner-Seitz cell of the
> FCC) with the
> axis of the conventional cell (a SC cell containing 4 atoms) along the x,
> y, and z
> Cartesian axis you will realize it.
>
> HTH
>
> GS
>
> in fact, I just get the coordination from the web :
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list
k-vector label Wyckoff position  Parameters
CDML  ITA  ITA
GM  0,0,0  4  a  m -3 m  0,0,0
H  1/2,-1/2,1/2  4  b  m -3 m  0,1/2,0
P  1/4,1/4,1/4  8  c  -4 3m  1/4,1/4,1/4
N  0,0,1/2  24  d  m.mm  1/4,1/4,0
and I turn them into Cartesian coordinates and units of 2\pi/a, then I plot
the phonon dispersion curve , the results is wrong ,it seems the
coordination dos not correct,then I feel puzzled.


> > then I feel puzzled, would some one give some idea about this?
> > any help will be appreciated
> >
> > --
> > ZhouDawei
> > JiLin Universiyt ,ChangChun ,China
> > zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
>  _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/9cb58ba3/attachment-0001.htm 

From sclauzer at sissa.it  Wed Feb 24 14:58:41 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 24 Feb 2010 14:58:41 +0100
Subject: [Pw_forum] the high symmetry line of bcc phonon
 dispersion	calculated by pw4.1.2
In-Reply-To: <3e36a8fc1002240532l4403cedenb92742c5c13406ab@mail.gmail.com>
References: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>	<4B8526E8.1080801@sissa.it>
	<3e36a8fc1002240532l4403cedenb92742c5c13406ab@mail.gmail.com>
Message-ID: <4B853091.70704@sissa.it>



Wei Zhou wrote:
> in fact, I just get the coordination from the web 
> :http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list
> k-vector label Wyckoff position  Parameters
> CDML  ITA  ITA 
> GM  0,0,0  4  a  m -3 m  0,0,0 
> H  1/2,-1/2,1/2  4  b  m -3 m  0,1/2,0 
> P  1/4,1/4,1/4  8  c  -4 3m  1/4,1/4,1/4 
> N  0,0,1/2  24  d  m.mm <http://m.mm>  1/4,1/4,0 
> and I turn them into Cartesian coordinates and units of 2\pi/a, then I 

I'm sure that the points you gave in the previous email (those leading to the "wrong" 
dispersion) are not correct in cartesian _coordinates_, maybe because the choice of the 
crystal axis in PW and in the database do not coincide, so that you cannot simply multiply 
the crystal coordinates by the PW basis vectors written in cartesian coordinates.

Anyway, in the last column here above I see that you have already the correct cartesian 
points in \pi/a units, so why bother?


GS

> plot the phonon dispersion curve , the results is wrong ,it seems the 
> coordination dos not correct,then I feel puzzled.
>  
> 
>      > then I feel puzzled, would some one give some idea about this?
>      > any help will be appreciated
>      >
>      > --
>      > ZhouDawei
>      > JiLin Universiyt ,ChangChun ,China
>      > zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
>     <mailto:zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>>
> 
>     --
> 
> 
>     o ------------------------------------------------ o
>     | Gabriele Sclauzero, PhD Student                  |
>     | c/o:   SISSA & CNR-INFM Democritos,              |
>     |        via Beirut 2-4, 34014 Trieste (Italy)     |
>     | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>              
>               |
>     | phone: +39 040 3787 511                          |
>     | skype: gurlonotturno                             |
>     o ------------------------------------------------ o
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> -- 
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From zdw2000 at gmail.com  Wed Feb 24 15:29:18 2010
From: zdw2000 at gmail.com (Wei Zhou)
Date: Wed, 24 Feb 2010 22:29:18 +0800
Subject: [Pw_forum] the high symmetry line of bcc phonon dispersion
	calculated by pw4.1.2
In-Reply-To: <4B853091.70704@sissa.it>
References: <3e36a8fc1002231730j4369bcdey8aff108c9c3f9e92@mail.gmail.com>
	<4B8526E8.1080801@sissa.it>
	<3e36a8fc1002240532l4403cedenb92742c5c13406ab@mail.gmail.com>
	<4B853091.70704@sissa.it>
Message-ID: <3e36a8fc1002240629j4c4544car7fe3358b5100246f@mail.gmail.com>

o ,I see ,pherhaps the choice of the crystal axis in PW  is different ,so
the coordination is different, what I worry is that how I can know the
correct coordinations for the next structure in the further unknown work.
is there is a correctle and sately way ?

finally thank you for all your relpies


>
> Wei Zhou wrote:
> > in fact, I just get the coordination from the web
> > :http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list
> > k-vector label Wyckoff position  Parameters
> > CDML  ITA  ITA
> > GM  0,0,0  4  a  m -3 m  0,0,0
> > H  1/2,-1/2,1/2  4  b  m -3 m  0,1/2,0
> > P  1/4,1/4,1/4  8  c  -4 3m  1/4,1/4,1/4
> > N  0,0,1/2  24  d  m.mm <http://m.mm>  1/4,1/4,0
> > and I turn them into Cartesian coordinates and units of 2\pi/a, then I
>
> I'm sure that the points you gave in the previous email (those leading to
> the "wrong"
> dispersion) are not correct in cartesian _coordinates_, maybe because the
> choice of the
> crystal axis in PW and in the database do not coincide, so that you cannot
> simply multiply
> the crystal coordinates by the PW basis vectors written in cartesian
> coordinates.
>
> Anyway, in the last column here above I see that you have already the
> correct cartesian
> points in \pi/a units, so why bother?
>
>
> GS
>
> > plot the phonon dispersion curve , the results is wrong ,it seems the
> > coordination dos not correct,then I feel puzzled.
> >
> >
> >      > then I feel puzzled, would some one give some idea about this?
> >      > any help will be appreciated
> >      >
> >      > --
> >      > ZhouDawei
> >      > JiLin Universiyt ,ChangChun ,China
> >      > zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> >     <mailto:zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>>
> >
> >     --
> >
> >
> >     o ------------------------------------------------ o
> >     | Gabriele Sclauzero, PhD Student                  |
> >     | c/o:   SISSA & CNR-INFM Democritos,              |
> >     |        via Beirut 2-4, 34014 Trieste (Italy)     |
> >     | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>
> >               |
> >     | phone: +39 040 3787 511                          |
> >     | skype: gurlonotturno                             |
> >     o ------------------------------------------------ o
> >     _______________________________________________
> >     Pw_forum mailing list
> >     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >     http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > ZhouDawei
> > JiLin Universiyt ,ChangChun ,China
> > zdw2000 at gmail.com <mailto:zdw2000 at gmail.com>
> >
> >
> > ------------------------------------------------------------------------
>  >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/4e0c583b/attachment.htm 

From carlo.nervi at unito.it  Wed Feb 24 18:52:43 2010
From: carlo.nervi at unito.it (Carlo Nervi)
Date: Wed, 24 Feb 2010 18:52:43 +0100
Subject: [Pw_forum] bug in data input?
Message-ID: <4B85676B.3000002@unito.it>

Dear all,
I did some geometry optimizations with pw.x starting from a monoclininc 
cell, using Angstrom and the "A, B, C, cosAB, cosAC, cosBC" input 
methods, for example:

  &SYSTEM
                        ibrav = 12,
                            A = 8.0828 ,
                            B = 12.5828 ,
                            C = 9.7644 ,
                        cosAB = 0.0d0 ,
                        cosAC = -0.10713175431387366149628407325294d0 ,
                        cosBC = 0.0d0 ,
                          nat = 104,
                         ntyp = 4,
                      ecutwfc = 120 ,
  /

The input cif file contains the usual a, b, c, and alfa, beta=96.150, 
gamma. Therefore, I think, it should be correct to set cosAC as shown 
above. However, after open the input file with XCrysden, I realized that 
the cell was 90-90-90 (a parallelepiped).
Where I am wrong?

Playing a little bit with cosAB, cosAC and cosBC I understood that only 
cosAB makes the correct angle (96 degrees) to appears in XCrysden.
Therefore I tried another approach: switch b and c, and to use the 
celldm() approach. Of course I had to use crystallographic fractional 
coordinates and to exchange y with z in the Atomic coordinates.
I'm not sure this is the best approach, but apparently it works.
I would appreciate any suggestions from the community.

  &SYSTEM
                        ibrav = 12,
                    celldm(1) = 15.274655166 ,
                    celldm(2) = 1.20797 ,
                    celldm(3) = 1.5567 ,
                    celldm(4) = -0.107131784 ,
                          nat = 104,
                         ntyp = 4,
                      ecutwfc = 120 ,
  /

Is it normal that pw.x behaves in this way? In other words, are there 
any restrictions using the "A, B, C, cosAB, cosAC, cosBC" input method?

Thank you in advance,
	Carlo

-- 
------------------------------------------------------
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
http://lem.ch.unito.it/

From miguel.martinez at ehu.es  Wed Feb 24 19:05:08 2010
From: miguel.martinez at ehu.es (Miguel =?UTF-8?B?TWFydMOtbmV6?=)
Date: Wed, 24 Feb 2010 18:05:08 +0000
Subject: [Pw_forum] bug in data input?
In-Reply-To: <4B85676B.3000002@unito.it>
References: <4B85676B.3000002@unito.it>
Message-ID: <20100224180508.4d25b412@mark>

Dear Carlo,

You are using the standard setting, taking the B axis as the monoclinic
one. Looking at Doc/INPUT_PW.html you will see that quantum espresso
takes *C* as the monoclinic axis. For simple monoclinic cells, you just
have to perform the permutation 1,2,3 to 3,1,2.

I've lost all hope of understanding base-centered monoclinic systems,
and I resort to ibrav=0 in such cases. 

Regards,

Miguel


On Wed, 24 Feb 2010 18:52:43 +0100 Carlo Nervi <carlo.nervi at unito.it>
wrote:
> Dear all,
> I did some geometry optimizations with pw.x starting from a
> monoclininc cell, using Angstrom and the "A, B, C, cosAB, cosAC,
> cosBC" input methods, for example:
> 
>   &SYSTEM
>                         ibrav = 12,
>                             A = 8.0828 ,
>                             B = 12.5828 ,
>                             C = 9.7644 ,
>                         cosAB = 0.0d0 ,
>                         cosAC =
> -0.10713175431387366149628407325294d0 , cosBC = 0.0d0 ,
>                           nat = 104,
>                          ntyp = 4,
>                       ecutwfc = 120 ,
>   /
> 
> The input cif file contains the usual a, b, c, and alfa, beta=96.150, 
> gamma. Therefore, I think, it should be correct to set cosAC as shown 
> above. However, after open the input file with XCrysden, I realized
> that the cell was 90-90-90 (a parallelepiped).
> Where I am wrong?
> 
> Playing a little bit with cosAB, cosAC and cosBC I understood that
> only cosAB makes the correct angle (96 degrees) to appears in
> XCrysden. Therefore I tried another approach: switch b and c, and to
> use the celldm() approach. Of course I had to use crystallographic
> fractional coordinates and to exchange y with z in the Atomic
> coordinates. I'm not sure this is the best approach, but apparently
> it works. I would appreciate any suggestions from the community.
> 
>   &SYSTEM
>                         ibrav = 12,
>                     celldm(1) = 15.274655166 ,
>                     celldm(2) = 1.20797 ,
>                     celldm(3) = 1.5567 ,
>                     celldm(4) = -0.107131784 ,
>                           nat = 104,
>                          ntyp = 4,
>                       ecutwfc = 120 ,
>   /
> 
> Is it normal that pw.x behaves in this way? In other words, are there 
> any restrictions using the "A, B, C, cosAB, cosAC, cosBC" input
> method?
> 
> Thank you in advance,
> 	Carlo
> 


-- 
----------------------------------------
Dr. Miguel Martinez Canales
   Department of Physics & Astronomy
   University College London
   Gower Street, London, WC1E 6BT (UK)
Fax:  +44 207 679 0595
Tlf:  +44 207 678 3476
----------------------------------------

 "If you have an apple and I have an apple and
 we exchange these apples then you and I will
 still each have one apple. But if you have an
 idea and I have an idea and we exchange these
 ideas, then each of us will have two ideas."

 George Bernard Shaw 


From elie.moujaes at hotmail.co.uk  Wed Feb 24 19:35:14 2010
From: elie.moujaes at hotmail.co.uk (Elie Moujaes)
Date: Wed, 24 Feb 2010 18:35:14 +0000
Subject: [Pw_forum] cannot run the pw code
Message-ID: <SNT114-W27649274B0DB1E07DE1EAAD3410@phx.gbl>


Dear all,

 

I am trying to run the pw code to execute a program `si.scf`

 

but when I write the command

>prompt espresso-4.1.2/dir/bin/pw.x <si.scf> si.scf.out 

 

I get an error

 

bash: si.scf: no such file or directory..what I am doing wrong? id the command line wrong? I know it is a preliminar question but I am beginner in computational physics

 

 

Regards,

Thanks

 
 		 	   		  
_________________________________________________________________
Send us your Hotmail stories and be featured in our newsletter
http://clk.atdmt.com/UKM/go/195013117/direct/01/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/d0a5f1fa/attachment.htm 

From nnlinh at sissa.it  Wed Feb 24 20:34:23 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Wed, 24 Feb 2010 20:34:23 +0100
Subject: [Pw_forum] cannot run the pw code
In-Reply-To: <SNT114-W27649274B0DB1E07DE1EAAD3410@phx.gbl>
References: <SNT114-W27649274B0DB1E07DE1EAAD3410@phx.gbl>
Message-ID: <4B857F3F.30700@sissa.it>

Elie Moujaes wrote:
> Dear all,
>  
> I am trying to run the pw code to execute a program `si.scf`
>  
> but when I write the command
> >prompt espresso-4.1.2/dir/bin/pw.x <si.scf> si.scf.out
>  
> I get an error
>  
> bash: si.scf: no such file or directory..what I am doing wrong? id the 
> command line wrong? I know it is a preliminar question but I am 
> beginner in computational physics
The error told that: the input file is not available in the executable 
directory.
Let check if the names of input file or directory are right or not?
 
Linh
> Regards,
> Thanks
>  
>
> ------------------------------------------------------------------------
> Do you have a story that started on Hotmail? Tell us now 
> <http://clk.atdmt.com/UKM/go/195013117/direct/01/>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From elie.moujaes at hotmail.co.uk  Wed Feb 24 21:05:25 2010
From: elie.moujaes at hotmail.co.uk (Elie Moujaes)
Date: Wed, 24 Feb 2010 20:05:25 +0000
Subject: [Pw_forum] cannot run the pw code
In-Reply-To: <4B857F3F.30700@sissa.it>
References: <SNT114-W27649274B0DB1E07DE1EAAD3410@phx.gbl>, <4B857F3F.30700@sissa.it>
Message-ID: <SNT114-W608328D740B6076997E671D3410@phx.gbl>


Thanks for tha answer. Well the file si.scf is in the subdirectory pw of directory espresso-4.1.2. I think it does not like the brackets <> around the file because it gives an error:

 

bash:syntax error near unexpected toke 'newline' but then I remove the <> and it doesnt give any error but also doesnt produce anything as output file...I calkled output file si.scf.out

 

>prompt espresso-4.1.2/bin/pw.x si.scf si.scf.out

 

but nothing produced in out dir...:(


 
> Date: Wed, 24 Feb 2010 20:34:23 +0100
> From: nnlinh at sissa.it
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] cannot run the pw code
> 
> Elie Moujaes wrote:
> > Dear all,
> > 
> > I am trying to run the pw code to execute a program `si.scf`
> > 
> > but when I write the command
> > >prompt espresso-4.1.2/dir/bin/pw.x <si.scf> si.scf.out
> > 
> > I get an error
> > 
> > bash: si.scf: no such file or directory..what I am doing wrong? id the 
> > command line wrong? I know it is a preliminar question but I am 
> > beginner in computational physics
> The error told that: the input file is not available in the executable 
> directory.
> Let check if the names of input file or directory are right or not?
> 
> Linh
> > Regards,
> > Thanks
> > 
> >
> > ------------------------------------------------------------------------
> > Do you have a story that started on Hotmail? Tell us now 
> > <http://clk.atdmt.com/UKM/go/195013117/direct/01/>
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
 		 	   		  
_________________________________________________________________
Do you have a story that started on Hotmail? Tell us now
http://clk.atdmt.com/UKM/go/195013117/direct/01/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/39b96755/attachment.htm 

From paulatto at sissa.it  Wed Feb 24 21:22:33 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Wed, 24 Feb 2010 21:22:33 +0100
Subject: [Pw_forum] cannot run the pw code
In-Reply-To: <SNT114-W608328D740B6076997E671D3410@phx.gbl>
References: <SNT114-W27649274B0DB1E07DE1EAAD3410@phx.gbl>
	<4B857F3F.30700@sissa.it> <SNT114-W608328D740B6076997E671D3410@phx.gbl>
Message-ID: <op.u8neram1a8x26q@paulax>

Replying to message "Re: [Pw_forum] cannot run the pw code" from Elie  
Moujaes (24/02/10):
> Thanks for tha answer. Well the file si.scf is in the subdirectory pw of  
> directory espresso-4.1.2. I think it does not like the brackets <>  
> around the file because it gives an error:

Dear Elie,
those are no brackets, but input (<) and output (>) redirectors. It is a  
common syntax on many command-line interfaces, that was present even in  
MS-DOS 2.0.

The following line:
   pw.x < scf.in > scf.out
means "start the command pw.x, send it the file scf.in as input, and send  
its input to file scf.out".

Working on command-line based interfaces can be annoying for who's not  
used to it, but it is still the only and most effective way to get some  
things done (i.e. working on powerful multi-node computers).

I would advice you to skim through some "linux for beginners" guide, one  
that I have found and that looks good for you is  
<http://www.gb.nrao.edu/~jford/bash/bashref.html>. Furthermore, if you  
have the possibility to follow some introductory course to linux in you  
institution, that would help immensely.

best regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***
  http://saveitalianbrains.wordpress.com/

From gbilalbegovic at gmail.com  Wed Feb 24 21:52:58 2010
From: gbilalbegovic at gmail.com (Goranka Bilalbegovic)
Date: Wed, 24 Feb 2010 21:52:58 +0100
Subject: [Pw_forum] cannot run the pw code
In-Reply-To: <op.u8neram1a8x26q@paulax>
References: <SNT114-W27649274B0DB1E07DE1EAAD3410@phx.gbl>
	<4B857F3F.30700@sissa.it>
	<SNT114-W608328D740B6076997E671D3410@phx.gbl>
	<op.u8neram1a8x26q@paulax>
Message-ID: <7332fead1002241252y5503e459r6bb4df906d83223@mail.gmail.com>

On Wed, Feb 24, 2010 at 9:22 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

>
>
> I would advice you to skim through some "linux for beginners" guide, one
> that I have found and that looks good for you is
> <http://www.gb.nrao.edu/~jford/bash/bashref.html>. Furthermore, if you
> have the possibility to follow some introductory course to linux in you
> institution, that would help immensely.
>

This link Lorenzo suggested is "Bash Reference Manual". One good (my
students like it) UNIX/Linux Tutorial for Beginners is at:
http://www.ee.surrey.ac.uk/Teaching/Unix/index.html

Best regards,
Goranka Bilalbegovic
Department of Physics, Faculty of Science,
Univeristy of Zagreb, Croatia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/db321195/attachment.htm 

From elie.moujaes at hotmail.co.uk  Wed Feb 24 22:42:16 2010
From: elie.moujaes at hotmail.co.uk (Elie Moujaes)
Date: Wed, 24 Feb 2010 21:42:16 +0000
Subject: [Pw_forum] cannot run the pw code
In-Reply-To: <7332fead1002241252y5503e459r6bb4df906d83223@mail.gmail.com>
References: <SNT114-W27649274B0DB1E07DE1EAAD3410@phx.gbl>, <4B857F3F.30700@sissa.it>,
	<SNT114-W608328D740B6076997E671D3410@phx.gbl>,
	<op.u8neram1a8x26q@paulax>,
	<7332fead1002241252y5503e459r6bb4df906d83223@mail.gmail.com>
Message-ID: <SNT114-W62657805A90BAA166397B5D3410@phx.gbl>


Dear Professors Paulatto and Bilalbegovic,

 

Thanks very much for your help. I will be looking at both references and learn all the tactics..

 

Regards

 

Elie Moujaes
 


Date: Wed, 24 Feb 2010 21:52:58 +0100
From: gbilalbegovic at gmail.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] cannot run the pw code




On Wed, Feb 24, 2010 at 9:22 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:



I would advice you to skim through some "linux for beginners" guide, one
that I have found and that looks good for you is
<http://www.gb.nrao.edu/~jford/bash/bashref.html>. Furthermore, if you
have the possibility to follow some introductory course to linux in you
institution, that would help immensely.



This link Lorenzo suggested is "Bash Reference Manual". One good (my students like it) UNIX/Linux Tutorial for Beginners is at: http://www.ee.surrey.ac.uk/Teaching/Unix/index.html


Best regards,
Goranka Bilalbegovic
Department of Physics, Faculty of Science,
Univeristy of Zagreb, Croatia 		 	   		  
_________________________________________________________________
Send us your Hotmail stories and be featured in our newsletter
http://clk.atdmt.com/UKM/go/195013117/direct/01/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100224/677810b4/attachment.htm 

From carlo.nervi at unito.it  Thu Feb 25 09:45:49 2010
From: carlo.nervi at unito.it (Carlo Nervi)
Date: Thu, 25 Feb 2010 09:45:49 +0100
Subject: [Pw_forum] bug in data input?
In-Reply-To: <20100224180508.4d25b412@mark>
References: <4B85676B.3000002@unito.it> <20100224180508.4d25b412@mark>
Message-ID: <4B8638BD.4010609@unito.it>

Dear Miguel,
thank you for the reply. Indeed also I come to the conclusion to perform 
a permutaion (instead of 3,1,2 I did 1,3,2, which seems to me equivalent 
after looking at the XCrysden screen).

What is confusing, for a end-user like me, is apparently the possibility 
in the classical approach "A, B, C, cosAB, cosAC, cosBC" (even though I 
would like more the a,b,c, alfa,beta,gamma way of input) to define all 
these quantities without any restrictions. But this is not the case as I 
discovered later.
The input of the "A, B, C, cosAB, cosAC, cosBC" mode works exactly like 
the celldm() way. This was not clear to me reading the 
INPUT_PW.html#id3667896 and INPUT_PW.html#id3668028 documents.

Thank you,
	Carlo

Miguel Mart?nez ha scritto:
> Dear Carlo,
> 
> You are using the standard setting, taking the B axis as the monoclinic
> one. Looking at Doc/INPUT_PW.html you will see that quantum espresso
> takes *C* as the monoclinic axis. For simple monoclinic cells, you just
> have to perform the permutation 1,2,3 to 3,1,2.
> 
> I've lost all hope of understanding base-centered monoclinic systems,
> and I resort to ibrav=0 in such cases. 
> 
> Regards,
> 
> Miguel
> 
> 
> On Wed, 24 Feb 2010 18:52:43 +0100 Carlo Nervi <carlo.nervi at unito.it>
> wrote:
>> Dear all,
>> I did some geometry optimizations with pw.x starting from a
>> monoclininc cell, using Angstrom and the "A, B, C, cosAB, cosAC,
>> cosBC" input methods, for example:
>>
>>   &SYSTEM
>>                         ibrav = 12,
>>                             A = 8.0828 ,
>>                             B = 12.5828 ,
>>                             C = 9.7644 ,
>>                         cosAB = 0.0d0 ,
>>                         cosAC =
>> -0.10713175431387366149628407325294d0 , cosBC = 0.0d0 ,
>>                           nat = 104,
>>                          ntyp = 4,
>>                       ecutwfc = 120 ,
>>   /
>>
>> The input cif file contains the usual a, b, c, and alfa, beta=96.150, 
>> gamma. Therefore, I think, it should be correct to set cosAC as shown 
>> above. However, after open the input file with XCrysden, I realized
>> that the cell was 90-90-90 (a parallelepiped).
>> Where I am wrong?
>>
>> Playing a little bit with cosAB, cosAC and cosBC I understood that
>> only cosAB makes the correct angle (96 degrees) to appears in
>> XCrysden. Therefore I tried another approach: switch b and c, and to
>> use the celldm() approach. Of course I had to use crystallographic
>> fractional coordinates and to exchange y with z in the Atomic
>> coordinates. I'm not sure this is the best approach, but apparently
>> it works. I would appreciate any suggestions from the community.
>>
>>   &SYSTEM
>>                         ibrav = 12,
>>                     celldm(1) = 15.274655166 ,
>>                     celldm(2) = 1.20797 ,
>>                     celldm(3) = 1.5567 ,
>>                     celldm(4) = -0.107131784 ,
>>                           nat = 104,
>>                          ntyp = 4,
>>                       ecutwfc = 120 ,
>>   /
>>
>> Is it normal that pw.x behaves in this way? In other words, are there 
>> any restrictions using the "A, B, C, cosAB, cosAC, cosBC" input
>> method?
>>
>> Thank you in advance,
>> 	Carlo
>>
> 
> 


-- 
------------------------------------------------------
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
http://lem.ch.unito.it/

From glaweh at physik.fu-berlin.de  Thu Feb 25 14:21:57 2010
From: glaweh at physik.fu-berlin.de (Henning Glawe)
Date: Thu, 25 Feb 2010 14:21:57 +0100
Subject: [Pw_forum] [patch] set LD_LIBS from configure command line arguments
Message-ID: <20100225132157.GA5565@ford.simpsons.bogus>

Moin,
attached you find a very small change for the build system: you can now
also specify LD_LIBS='<blah>' in the configure command line.

-- 
c u
henning
-------------- next part --------------
A non-text attachment was scrubbed...
Name: espresso-configure-ld_libs.diff
Type: text/x-diff
Size: 1186 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100225/f460d1ed/attachment.diff 

From elie.moujaes at hotmail.co.uk  Thu Feb 25 20:12:33 2010
From: elie.moujaes at hotmail.co.uk (Elie Moujaes)
Date: Thu, 25 Feb 2010 19:12:33 +0000
Subject: [Pw_forum] permission denied while using pw.x
Message-ID: <SNT114-W9FC0AC58940154DC07A4FD3400@phx.gbl>


Dear All,

 

I am trying to run the code pw.x on cygwin but I am getting an error like permission denied. So i tried to check if all things were going ok, so I typed:

 

./check-pw.x.j

 

and the operation was aborted with the message:

 

/espresso-4.1.2/bin/pw.x: permission denied. FAILURE with error condition!

 

Wjhat is the source of the error and how can it be fixed??

 

Thanks

 

 

Regards

 

 
 		 	   		  
_________________________________________________________________
Got a cool Hotmail story? Tell us now
http://clk.atdmt.com/UKM/go/195013117/direct/01/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100225/5e03b945/attachment.htm 

From baroni at sissa.it  Thu Feb 25 20:33:00 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 25 Feb 2010 20:33:00 +0100
Subject: [Pw_forum] permission denied while using pw.x
In-Reply-To: <SNT114-W9FC0AC58940154DC07A4FD3400@phx.gbl>
References: <SNT114-W9FC0AC58940154DC07A4FD3400@phx.gbl>
Message-ID: <5035E0EA-ACA0-4D1B-9FCB-095FEEF53B44@sissa.it>

Dear Elie,

did you follow the suggestion to take a glance at a unix/linux manual where this kind of questions is addressed? 
why are you so masochistic as to run QE in cigwin, rather than on linux?

it is possible that check-pw.x.j does not have "execute permissions" - what does this mean? please follow the suggestion ...
how to fix this? try: "chmod +x check-pw.x.j"

SB
 
On Feb 25, 2010, at 8:12 PM, Elie Moujaes wrote:

> Dear All,
>  
> I am trying to run the code pw.x on cygwin but I am getting an error like permission denied. So i tried to check if all things were going ok, so I typed:
>  
> ./check-pw.x.j
>  
> and the operation was aborted with the message:
>  
> /espresso-4.1.2/bin/pw.x: permission denied. FAILURE with error condition!
>  
> Wjhat is the source of the error and how can it be fixed??
>  
> Thanks
>  
>  
> Regards
>  
>  
> 
> Got a cool Hotmail story? Tell us now _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100225/48350386/attachment.htm 

From giannozz at democritos.it  Thu Feb 25 21:30:44 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 25 Feb 2010 21:30:44 +0100
Subject: [Pw_forum] [patch] set LD_LIBS from configure command line
	arguments
In-Reply-To: <20100225132157.GA5565@ford.simpsons.bogus>
References: <20100225132157.GA5565@ford.simpsons.bogus>
Message-ID: <8EB16960-E192-4689-B733-2E093A27C928@democritos.it>


On Feb 25, 2010, at 14:21 , Henning Glawe wrote:

> attached you find a very small change for the build system: you can  
> now
> also specify LD_LIBS='<blah>' in the configure command line.

thank you; it is in the cvs version now

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From mjgrav2001 at yahoo.com  Thu Feb 25 22:54:55 2010
From: mjgrav2001 at yahoo.com (mark jack)
Date: Thu, 25 Feb 2010 13:54:55 -0800 (PST)
Subject: [Pw_forum] Installation of QE on 20-processor MAC XServe cluster
Message-ID: <350072.70090.qm@web36508.mail.mud.yahoo.com>


Hello,

I am currently trying to install Quantum Espresso on a 20-processor Apple MAC XServe minicluster together with a student.? We are able to get the serial version installed and the executable running but have had no luck up to now with the parallel installation.? 

Does anybody have any experience installing QE on a multicore Apple MAC architecture, e.g. on a minicluster or MAC 8-processor G5 workstation, or could point to online instructions somewhere on how to get it to work?? 

Thank you!

Mark Jack


Mark A. Jack, Ph.D., Associate Professor, Florida A&M University, Department of Physics, FHSRC 419 Tallahassee, FL 32307, USA.? Phone: 850-599-8457. Email: mark.jack at famu.edu.




      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100225/9b2b32b7/attachment-0001.htm 

From baris.malcioglu at gmail.com  Fri Feb 26 07:44:54 2010
From: baris.malcioglu at gmail.com (O. Baris Malcioglu)
Date: Fri, 26 Feb 2010 07:44:54 +0100
Subject: [Pw_forum] permission denied while using pw.x
In-Reply-To: <SNT114-W9FC0AC58940154DC07A4FD3400@phx.gbl>
References: <SNT114-W9FC0AC58940154DC07A4FD3400@phx.gbl>
Message-ID: <ab42ba5f1002252244y434ad640r47623b5257db689b@mail.gmail.com>

Dear Elie,

Did you compile PWSCF in cygwin or are you trying to use a precompiled
binary? The binaries compiled are not interoperable between different
kernels (i.e. you can not copy a binary from "linux" to "windows"),
and CYGWIN is just a compilation of GNU tools for windows kernel, it
is not "linux".

If you want to use precompiled "linux" binaries in "windows"
environment there are distros that emulate linux kernel under windows
kernel. One example is cooperative linux, (http://www.colinux.org/).
The results are not guaranteed, and not very performing to say the
least, but I used to compile pwscf 3.x in it for people with a strong
preference of windows desktop.

Please notice that that this kind of virtualization is not officially
supported by PWSCF, and you may end up with strange errors. I strongly
suggest you using a proper linux kernel for production.

Best,
Baris


2010/2/25 Elie Moujaes <elie.moujaes at hotmail.co.uk>:
> Dear All,
>
> I am trying to run the code pw.x on cygwin but I am getting an error like
> permission denied. So i tried to check if all things were going ok, so I
> typed:
>
> ./check-pw.x.j
>
> and the operation was aborted with the message:
>
> /espresso-4.1.2/bin/pw.x: permission denied. FAILURE with error condition!
>
> Wjhat is the source of the error and how can it be fixed??
>
> Thanks
>
>
> Regards
>
>
>
> ________________________________
> Got a cool Hotmail story? Tell us now
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From baris.malcioglu at gmail.com  Fri Feb 26 07:52:41 2010
From: baris.malcioglu at gmail.com (O. Baris Malcioglu)
Date: Fri, 26 Feb 2010 07:52:41 +0100
Subject: [Pw_forum] Installation of QE on 20-processor MAC XServe cluster
In-Reply-To: <350072.70090.qm@web36508.mail.mud.yahoo.com>
References: <350072.70090.qm@web36508.mail.mud.yahoo.com>
Message-ID: <ab42ba5f1002252252n2048b75fhff4b8ae14347b78c@mail.gmail.com>

Dear Mark,

Although I am no MacOs expert, I think more people will be able to help you
if you can attach the output of the configure script, and/or the error you
are experiencing in the compiled binary, naively assuming that the OS X
still has something remaining from its BSD roots.

Best,
Baris


2010/2/25 mark jack <mjgrav2001 at yahoo.com>

>
> Hello,
>
> I am currently trying to install Quantum Espresso on a 20-processor Apple
> MAC XServe minicluster together with a student.  We are able to get the
> serial version installed and the executable running but have had no luck up
> to now with the parallel installation.
>
> Does anybody have any experience installing QE on a multicore Apple MAC
> architecture, e.g. on a minicluster or MAC 8-processor G5 workstation, or
> could point to online instructions somewhere on how to get it to work?
>
> Thank you!
>
> Mark Jack
>
>
> Mark A. Jack, Ph.D., Associate Professor, Florida A&M University,
> Department of Physics, FHSRC 419 Tallahassee, FL 32307, USA.  Phone:
> 850-599-8457. Email: mark.jack at famu.edu.
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100226/effd56e2/attachment.htm 

From sclauzer at sissa.it  Fri Feb 26 09:27:54 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 26 Feb 2010 09:27:54 +0100
Subject: [Pw_forum] Installation of QE on 20-processor MAC XServe cluster
In-Reply-To: <350072.70090.qm@web36508.mail.mud.yahoo.com>
References: <350072.70090.qm@web36508.mail.mud.yahoo.com>
Message-ID: <4B87860A.5000006@sissa.it>

Dear Mark,

   from my experience I would say that there is not much difference in installing QE on a 
multicore Mac with OSX or on a Linux machine if the environment is sane and properly 
configured (including shell, compilers, libraries, MPI, ...).
At least I have tried on a dual core Macbook with Leopard and I didn't find much difficulty.
In order to install a parallel version of QE you first must be sure that you have a 
working MPI compiler. Once you are sure of this it should not be difficult, if you 
encounter problems they are likely to be answered in the FAQ or troubleshooting of the 
wiki or on the user guide.

A general advice is that you should avoid ATLAS (nad maybe also LAPACK) libs coming with 
the OSX bundle.

If you want further help, please post more info.

Regards,


GS

mark jack wrote:
> 
> Hello,
> 
> I am currently trying to install Quantum Espresso on a 20-processor 
> Apple MAC XServe minicluster together with a student.  We are able to 
> get the serial version installed and the executable running but have had 
> no luck up to now with the parallel installation. 
> 
> Does anybody have any experience installing QE on a multicore Apple MAC 
> architecture, e.g. on a minicluster or MAC 8-processor G5 workstation, 
> or could point to online instructions somewhere on how to get it to work? 
> 
> Thank you!
> 
> Mark Jack
> 
> 
> Mark A. Jack, Ph.D., Associate Professor, Florida A&M University, 
> Department of Physics, FHSRC 419 Tallahassee, FL 32307, USA.  Phone: 
> 850-599-8457. Email: mark.jack at famu.edu.
> 
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From naylin.nll at gmail.com  Fri Feb 26 14:41:13 2010
From: naylin.nll at gmail.com (Nay Lin)
Date: Fri, 26 Feb 2010 21:41:13 +0800
Subject: [Pw_forum] Parallel on QuadCore
Message-ID: <619d39dc1002260541s4e804361m44751745a701bae1@mail.gmail.com>

Dear users,

i compiled mpi version pwscf 4.1.2 on quad core. with ubuntu linux
./pw.x shows "Parallel Version (MPI)".
In make.sys, DFLAGS contains -D__MPI and -D_PARA.
I have mpirun installed.

may i know what is the complete  mpirun command to initiate the
calculation.
when i run
mpirun -np 2 ../../bin/pw.x<si.scf.in>si.scf.out
i get error such as
It seems that [at least] one of the processes that was started with
  mpirun did not invoke MPI_INIT before quitting (it is possible that
  more than one process did not invoke MPI_INIT -- mpirun was only
  notified of the first one, which was on node n0).


Thanks.

Nay Lin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100226/3da372a9/attachment.htm 

From nnlinh at sissa.it  Fri Feb 26 15:24:22 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Fri, 26 Feb 2010 15:24:22 +0100
Subject: [Pw_forum] Parallel on QuadCore
In-Reply-To: <619d39dc1002260541s4e804361m44751745a701bae1@mail.gmail.com>
References: <619d39dc1002260541s4e804361m44751745a701bae1@mail.gmail.com>
Message-ID: <4B87D996.6040405@sissa.it>

Nay Lin wrote:
>   mpirun did not invoke MPI_INIT before quitting (it is possible that
>   more than one process did not invoke MPI_INIT -- mpirun was only
>   notified of the first one, which was on node n0). 
that's all for the notice from output error? I guess the output error 
has more detail.

Have you ever tried to run some typical example of parallel running on 
your computer before running QE?
Maybe the problem come from kind of package mpi that you are using.!!!

Linh


>  
> It seems that [at least] one of the processes that was started with
>  
> Thanks.
>  
> Nay Lin
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From carlo.nervi at unito.it  Fri Feb 26 15:57:35 2010
From: carlo.nervi at unito.it (Carlo Nervi)
Date: Fri, 26 Feb 2010 15:57:35 +0100
Subject: [Pw_forum] Parallel on QuadCore
In-Reply-To: <619d39dc1002260541s4e804361m44751745a701bae1@mail.gmail.com>
References: <619d39dc1002260541s4e804361m44751745a701bae1@mail.gmail.com>
Message-ID: <4B87E15F.8010109@unito.it>

Nay Lin ha scritto:
> Dear users,
>  
> i compiled mpi version pwscf 4.1.2 on quad core. with ubuntu linux
> ./pw.x shows "Parallel Version (MPI)". 
> In make.sys, DFLAGS contains -D__MPI and -D_PARA.
> I have mpirun installed.
>  
> may i know what is the complete  mpirun command to initiate the 
> calculation. 
> when i run
> mpirun -np 2 ../../bin/pw.x<si.scf.in <http://si.scf.in>>si.scf.out
> i get error such as
> It seems that [at least] one of the processes that was started with
>   mpirun did not invoke MPI_INIT before quitting (it is possible that
>   more than one process did not invoke MPI_INIT -- mpirun was only
>   notified of the first one, which was on node n0). 
>  

This looks like a problem in running/compiling with mpi (open mpi?). Try 
first to compile a simple mpi program and run it with the mpirun 
command. Does it works?
	Carlo

-- 
------------------------------------------------------
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
http://lem.ch.unito.it/

From georgemanyali at gmail.com  Fri Feb 26 16:11:38 2010
From: georgemanyali at gmail.com (george manyali)
Date: Fri, 26 Feb 2010 18:11:38 +0300
Subject: [Pw_forum] hi everyone
Message-ID: <6e8684111002260711h248f1337t9a0d0ba6d5a5a43a@mail.gmail.com>

am doing scf calculation to investigate magnetic properties of nickel .Can
someone explain to me the significance of these values with respect to
magnetic properties of nickel.
George
student
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100226/064b6b1d/attachment.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ni_ouput
Type: application/octet-stream
Size: 399 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100226/064b6b1d/attachment.obj 

From sclauzer at sissa.it  Fri Feb 26 16:23:32 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 26 Feb 2010 16:23:32 +0100
Subject: [Pw_forum] hi everyone
In-Reply-To: <6e8684111002260711h248f1337t9a0d0ba6d5a5a43a@mail.gmail.com>
References: <6e8684111002260711h248f1337t9a0d0ba6d5a5a43a@mail.gmail.com>
Message-ID: <4B87E774.3090800@sissa.it>


Dear George,

      negative rho (up, down):  0.123E-03 0.775E-04
           total   stress  (Ry/bohr**3)                   (kbar)     P= -278.63
   -0.00189412   0.00000000   0.00000000       -278.63      0.00      0.00
    0.00000000  -0.00189412   0.00000000          0.00   -278.63      0.00
    0.00000000   0.00000000  -0.00189412          0.00      0.00   -278.63


      Writing output data file nickel.save


this means that you have chosen a lattice parameter which is not very close to the 
theoretical equilibrium value, to be more precise larger.
These values do not tell you anything about magnetic properties directly, but the bulk 
magnetization will depend on the lattice parameter of course.


Regards,


GS

george manyali wrote:
> am doing scf calculation to investigate magnetic properties of nickel 
> .Can someone explain to me the significance of these values with respect 
> to magnetic properties of nickel.
> George
> student
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From sclauzer at sissa.it  Fri Feb 26 16:32:29 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 26 Feb 2010 16:32:29 +0100
Subject: [Pw_forum] hi everyone
In-Reply-To: <6e8684111002260711h248f1337t9a0d0ba6d5a5a43a@mail.gmail.com>
References: <6e8684111002260711h248f1337t9a0d0ba6d5a5a43a@mail.gmail.com>
Message-ID: <4B87E98D.9090703@sissa.it>

Please allow me a few more words to suggest you how to improve your posts on this forum:

1. use a more informative title in your email subject (related to the content of the email)

2. you can show small quantities of input/output data directly in the body of the mail, 
without using attachments.

3. provide your affiliation at the end of the mail


Regards,


GS

george manyali wrote:
> am doing scf calculation to investigate magnetic properties of nickel 
> .Can someone explain to me the significance of these values with respect 
> to magnetic properties of nickel.
> George
> student
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o

From georgemanyali at gmail.com  Fri Feb 26 16:53:01 2010
From: georgemanyali at gmail.com (george manyali)
Date: Fri, 26 Feb 2010 18:53:01 +0300
Subject: [Pw_forum] hi everyone
In-Reply-To: <6e8684111002260711h248f1337t9a0d0ba6d5a5a43a@mail.gmail.com>
References: <6e8684111002260711h248f1337t9a0d0ba6d5a5a43a@mail.gmail.com>
Message-ID: <6e8684111002260753md3ed6f1s6d8882faef777590@mail.gmail.com>

am doing scf calculation to investigate magnetic properties of nickel .Can
someone explain to me the significance of these values with respect to
magnetic properties of nickel.

> George
> student
>

     negative rho (up, down):  0.123E-03 0.775E-04
          total   stress  (Ry/bohr**3)                   (kbar)     P=
-278.63
  -0.00189412   0.00000000   0.00000000       -278.63      0.00      0.00
   0.00000000  -0.00189412   0.00000000          0.00   -278.63      0.00
   0.00000000   0.00000000  -0.00189412          0.00      0.00   -278.63


     Writing output data file nickel.save
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100226/0e55f50d/attachment.htm 

From nicvok at freenet.de  Fri Feb 26 18:47:36 2010
From: nicvok at freenet.de (Nicki Frank Hinsche)
Date: Fri, 26 Feb 2010 18:47:36 +0100
Subject: [Pw_forum] Problem with nscf calc. in elongated supercell
Message-ID: <E3C71936-0D2C-44A9-B0EF-637B28712D23@freenet.de>

Hi there,

I got some interesting problem troubling me for some time. I am going  
to calculate huge silicon supercells, therefore I am going step by  
step to larger supercells (lowering the symmetries) to check  
convergencies, before I am going to calculate the heavy perturbed  
system afterwards. I started with the diamond lattice (2 atoms, fcc) - 
 > no problem, perfect DOS and bandstructure. Then I lowered to bct  
(body centered tetragonal) with 4 atoms in the basis -> perfect,  
identical (normalized) DOS and perfect bandstructure. Then I switched  
to the cubic 8 atomic cell -> again everything excellent. Now I just  
doubled the cell in z-direction - so lets say two 8 atomic cells in a  
row -> and suddenly the DOS is awful, has no characteristics - nothing  
like before. The bands are nonsense. Despite the scf calculation went  
quite good (in case of wrong atomic positions for instance it would  
not be like that). I guess I am making a quite big mistake, but wonder  
myself whats wrong - I 've tried different k-meshs, smearings, cut- 
offs and I am quite sure its something systematic what I am doing  
wrong. Any idea? The Input files are attached....

thanks a lot, sorry for the long text

Nicki

SCF INPUT:

/
  &system
     ibrav= 0, celldm(1)= 10.266, nat= 16, ntyp= 1,
     ecutwfc =38.0, !smearing ='m-p', degauss =0.01
  /
  &electrons
     conv_thr =  1.0d-10
     mixing_beta = 0.25
  /
CELL_PARAMETERS {cubic}
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 2.0
ATOMIC_SPECIES
Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.00 0.50 0.25
Si 0.50 0.00 0.25
Si 0.50 0.50 0.00
Si 0.25 0.25 0.125
Si 0.25 0.75 0.375
Si 0.75 0.25 0.375
Si 0.75 0.75 0.125
Si 0.00 0.00 0.50
Si 0.00 0.50 0.75
Si 0.50 0.00 0.75
Si 0.50 0.50 0.50
Si 0.25 0.25 0.625
Si 0.25 0.75 0.875
Si 0.75 0.25 0.875
Si 0.75 0.75 0.625
K_POINTS {automatic}
   12 12 6 0 0 0


NON SCF DOS CALCULATION:

  &system
     ibrav= 0, celldm(1)= 10.266, nat= 16, ntyp= 1,
     ecutwfc =38.0,nbnd=40, occupations='tetrahedra'
  /
  &electrons
     conv_thr =  1.0d-10
     mixing_beta = 0.25
  /
CELL_PARAMETERS {cubic}
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 2.0
ATOMIC_SPECIES
Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.00 0.50 0.25
Si 0.50 0.00 0.25
Si 0.50 0.50 0.00
Si 0.25 0.25 0.125
Si 0.25 0.75 0.375
Si 0.75 0.25 0.375
Si 0.75 0.75 0.125
Si 0.00 0.00 0.50
Si 0.00 0.50 0.75
Si 0.50 0.00 0.75
Si 0.50 0.50 0.50
Si 0.25 0.25 0.625
Si 0.25 0.75 0.875
Si 0.75 0.25 0.875
Si 0.75 0.75 0.625
K_POINTS {automatic}
12 12 6 0 0 0


-------------------------------------------------------------
Nicki Frank Hinsche, Dipl. Phys.
Institute of physics - Theoretical physics,
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525460
-------------------------------------------------------------


From xomiakk at gmail.com  Sat Feb 27 08:20:18 2010
From: xomiakk at gmail.com (Olga Sedelnikova)
Date: Sat, 27 Feb 2010 13:20:18 +0600
Subject: [Pw_forum] DOS units
Message-ID: <ff62e3f1002262320i7e04229dieffc6db1af1544cd@mail.gmail.com>

Dear All,

What units are used by pwscf for DOS and PDOS?

Thank you,

O.Sedelnikova
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100227/4c155847/attachment-0001.htm 

From masoudnahali at live.com  Sat Feb 27 08:52:25 2010
From: masoudnahali at live.com (Masoud Nahali)
Date: Sat, 27 Feb 2010 07:52:25 +0000
Subject: [Pw_forum] Parallel Running the Example 01 (Stop !!!!)
Message-ID: <COL114-W23CDFED4CC709724557D48A13E0@phx.gbl>


Dear Quantum Espresso Users

 

I have installed parallel Quantum Espresso successfully and tried to run the exapmle 01. 

at first I tried to run the example 01 from the root but the program did't run and then I went out of the root for running (this is the proposed by the QE). the first problem solved by going out of the root. Once I could run the example 01 but amazingly I cannot now !!. when I run the exaplme 01 the program stopped at this line:

 

running the scf calculation for Si...        and did not continue

 

and any CPU's did not work and there is not any results.

My system is AMD (3 cores) and LAM-MPI works well. but I think that the problem is related to lam ! since at first time that I tried QE aked me to boot the lam by lamboot and I do to continue. and it is so interesting that I runned once and cleaned the temporary but again I can not !!!

 

this is the lines :

 

koa at linux-xd0f:~/QSPRESSO4.1.2/espresso-4.1.1-Example/examples/example01> ./run_example 

/home/koa/QSPRESSO4.1.2/espresso-4.1.1-Example/examples/example01 : starting

This example shows how to use pw.x to calculate the total energy and

the band structure of four simple systems: Si, Al, Cu, Ni.

executables directory: /home/koa/QSPRESSO4.1.2/espresso-4.1.2/bin

pseudo directory: /home/koa/QSPRESSO4.1.2/espresso-4.1.2/pseudo

temporary directory: /home/koa/tmp

checking that needed directories and files exist... done

running pw.x as: mpirun -np 3 /home/koa/QSPRESSO4.1.2/espresso-4.1.2/bin/pw.x -npool 1

running bands.x as: mpirun -np 3 /home/koa/QSPRESSO4.1.2/espresso-4.1.2/bin/bands.x -npool 1

cleaning /home/koa/tmp... done

running the scf calculation for Si...

 

Your Help is a Good Gift to Me, Many Thanks

 

Masoud Nahali

Sharif University of Technology

Physical Chemistry

 

  
 		 	   		  
_________________________________________________________________
Your E-mail and More On-the-Go. Get Windows Live Hotmail Free.
https://signup.live.com/signup.aspx?id=60969
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100227/fee00fc9/attachment.htm 

From naylin.nll at gmail.com  Sat Feb 27 09:05:04 2010
From: naylin.nll at gmail.com (Nay Lin)
Date: Sat, 27 Feb 2010 16:05:04 +0800
Subject: [Pw_forum] Pw_forum Digest, Vol 32, Issue 57
In-Reply-To: <mailman.603.1267255225.15525.pw_forum@pwscf.org>
References: <mailman.603.1267255225.15525.pw_forum@pwscf.org>
Message-ID: <619d39dc1002270005w634e3ad4hc52f5b5389b435c9@mail.gmail.com>

> Message: 2
> Date: Fri, 26 Feb 2010 21:41:13 +0800
> From: Nay Lin <naylin.nll at gmail.com>
> Subject: [Pw_forum] Parallel on QuadCore
> To: pw_forum at pwscf.org
> Message-ID:
>        <619d39dc1002260541s4e804361m44751745a701bae1 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear users,
>
> i compiled mpi version pwscf 4.1.2 on quad core. with ubuntu linux
> ./pw.x shows "Parallel Version (MPI)".
> In make.sys, DFLAGS contains -D__MPI and -D_PARA.
> I have mpirun installed.
>
> may i know what is the complete  mpirun command to initiate the
> calculation.
> when i run
> mpirun -np 2 ../../bin/pw.x<si.scf.in>si.scf.out
> i get error such as
> It seems that [at least] one of the processes that was started with
>  mpirun did not invoke MPI_INIT before quitting (it is possible that
>  more than one process did not invoke MPI_INIT -- mpirun was only
>  notified of the first one, which was on node n0).
>
>
> Thanks.
>
> Nay Lin
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20100226/3da372a9/attachment-0001.htm
>
> ------------------------------
>
> Message: 3
> Date: Fri, 26 Feb 2010 15:24:22 +0100
> From: Ngoc Linh Nguyen <nnlinh at sissa.it>
> Subject: Re: [Pw_forum] Parallel on QuadCore
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B87D996.6040405 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Nay Lin wrote:
> >   mpirun did not invoke MPI_INIT before quitting (it is possible that
> >   more than one process did not invoke MPI_INIT -- mpirun was only
> >   notified of the first one, which was on node n0).
> that's all for the notice from output error? I guess the output error
> has more detail.
>
> Have you ever tried to run some typical example of parallel running on
> your computer before running QE?
> Maybe the problem come from kind of package mpi that you are using.!!!
>
> Linh
>
>
> >
> > It seems that [at least] one of the processes that was started with
> >
> > Thanks.
> >
> > Nay Lin
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> ------------------------------
>
> Message: 4
> Date: Fri, 26 Feb 2010 15:57:35 +0100
> From: Carlo Nervi <carlo.nervi at unito.it>
> Subject: Re: [Pw_forum] Parallel on QuadCore
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B87E15F.8010109 at unito.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Nay Lin ha scritto:
> > Dear users,
> >
> > i compiled mpi version pwscf 4.1.2 on quad core. with ubuntu linux
> > ./pw.x shows "Parallel Version (MPI)".
> > In make.sys, DFLAGS contains -D__MPI and -D_PARA.
> > I have mpirun installed.
> >
> > may i know what is the complete  mpirun command to initiate the
> > calculation.
> > when i run
> > mpirun -np 2 ../../bin/pw.x<si.scf.in <http://si.scf.in>>si.scf.out
> > i get error such as
> > It seems that [at least] one of the processes that was started with
> >   mpirun did not invoke MPI_INIT before quitting (it is possible that
> >   more than one process did not invoke MPI_INIT -- mpirun was only
> >   notified of the first one, which was on node n0).
> >
>
> This looks like a problem in running/compiling with mpi (open mpi?). Try
> first to compile a simple mpi program and run it with the mpirun
> command. Does it works?
>        Carlo
>
> --
> ------------------------------------------------------
> Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
> Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
> via P. Giuria 7, 10125 Torino, Italy
> http://lem.ch.unito.it/
>
>
> ------------------------------
>
Dear Linh and Carlo,
The problem is solved. The mpi was the one automatically configured by
configure script for parallel version.
After compilation, i cannot run it with openmpi (the errors come out). But
it work perfectly fine with mpich on my quad core in parallel mode with all
4 cores.

Thanks for the help.
Lin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100227/0d4cf1cc/attachment.htm 

From paulatto at sissa.it  Sat Feb 27 09:41:06 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Sat, 27 Feb 2010 09:41:06 +0100
Subject: [Pw_forum] DOS units
In-Reply-To: <ff62e3f1002262320i7e04229dieffc6db1af1544cd@mail.gmail.com>
References: <ff62e3f1002262320i7e04229dieffc6db1af1544cd@mail.gmail.com>
Message-ID: <op.u8r2escsa8x26q@paulax>

Replying to message "[Pw_forum] DOS units" from Olga Sedelnikova  
(27/02/10):
> What units are used by pwscf for DOS and PDOS?

The unit of energy is eV (it's written at the topo of the projwfc files),  
the integral of dos is the number of electrons, hence it is 1/eV or e/eV  
if you take the electron charge e=1. For projected dos, its the same.

regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***
  http://saveitalianbrains.wordpress.com/

From nnlinh at sissa.it  Sat Feb 27 11:37:55 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Sat, 27 Feb 2010 11:37:55 +0100
Subject: [Pw_forum] Parallel Running the Example 01 (Stop !!!!)
In-Reply-To: <COL114-W23CDFED4CC709724557D48A13E0@phx.gbl>
References: <COL114-W23CDFED4CC709724557D48A13E0@phx.gbl>
Message-ID: <4B88F603.8080203@sissa.it>

Masoud Nahali wrote:
> Dear Quantum Espresso Users
>  
> I have installed parallel Quantum Espresso successfully and tried to 
> run the exapmle 01.
> at first I tried to run the example 01 from the root but the program 
> did't run and then I went out of the root for running (this is the 
> proposed by the QE). the first problem solved by going out of the 
> root. Once I could run the example 01 but amazingly I cannot now !!. 
> when I run the exaplme 01 the program stopped at this line:
>  
> running the scf calculation for Si...        and did not continue
>  
> and any CPU's did not work and there is not any results.
> My system is AMD (3 cores) and LAM-MPI works well. but I think that 
> the problem is related to lam ! since at first time that I tried QE 
> aked me to boot the lam by lamboot and I do to continue. and it is so 
> interesting that I runned once and cleaned the temporary but again I 
> can not !!!
I suggest to use mpich-mpi. In the startup.f90 of QE , MPI commands are 
written agree with mpich-mpi.

Linh
> Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. Sign up 
> now. <https://signup.live.com/signup.aspx?id=60969>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From masoudnahali at live.com  Sat Feb 27 15:27:47 2010
From: masoudnahali at live.com (Masoud Nahali)
Date: Sat, 27 Feb 2010 14:27:47 +0000
Subject: [Pw_forum] Visuallization
Message-ID: <COL114-W4A51B89AAE2727682622CA13E0@phx.gbl>


 

Is there any other software for visullization of QE's output file except XCrysden?

 

Many Thanks 

Masoud Nahali

Sharif University of Technology

Physical Chemistry

 
 		 	   		  
_________________________________________________________________
Hotmail: Powerful Free email with security by Microsoft.
https://signup.live.com/signup.aspx?id=60969
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100227/39aaebf6/attachment.htm 

From nazari at iasbs.ac.ir  Sat Feb 27 19:10:51 2010
From: nazari at iasbs.ac.ir (nazari at iasbs.ac.ir)
Date: Sat, 27 Feb 2010 18:10:51 -0000 (UTC)
Subject: [Pw_forum] Visuallization
In-Reply-To: <COL114-W4A51B89AAE2727682622CA13E0@phx.gbl>
References: <COL114-W4A51B89AAE2727682622CA13E0@phx.gbl>
Message-ID: <65291.213.176.122.17.1267294251.squirrel@mail.iasbs.ac.ir>

>
> Yes.

  The XYZ coordinate can be transfered to GaussView input file.

  regards
  Fariba Nazari
  IASBS
>
> Is there any other software for visullization of QE's output file except
> XCrysden?
>
>
>
> Many Thanks
>
> Masoud Nahali
>
> Sharif University of Technology
>
> Physical Chemistry
>
>
>
> _________________________________________________________________
> Hotmail: Powerful Free email with security by Microsoft.
> https://signup.live.com/signup.aspx?id=60969_______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From modaresi.mohsen at gmail.com  Sat Feb 27 22:45:53 2010
From: modaresi.mohsen at gmail.com (mohsen modaresi)
Date: Sun, 28 Feb 2010 01:15:53 +0330
Subject: [Pw_forum] Problem with nscf calc. in elongated supercell
In-Reply-To: <E3C71936-0D2C-44A9-B0EF-637B28712D23@freenet.de>
References: <E3C71936-0D2C-44A9-B0EF-637B28712D23@freenet.de>
Message-ID: <a6ebdd4d1002271345ic814a57ucc64d1c3f0f2bb98@mail.gmail.com>

Hi Nicki
are you sure about the atomic positions?
sincerely yours
Mohsen Modaresi

On 2/26/10, Nicki Frank Hinsche <nicvok at freenet.de> wrote:
> Hi there,
>
> I got some interesting problem troubling me for some time. I am going
> to calculate huge silicon supercells, therefore I am going step by
> step to larger supercells (lowering the symmetries) to check
> convergencies, before I am going to calculate the heavy perturbed
> system afterwards. I started with the diamond lattice (2 atoms, fcc) -
>  > no problem, perfect DOS and bandstructure. Then I lowered to bct
> (body centered tetragonal) with 4 atoms in the basis -> perfect,
> identical (normalized) DOS and perfect bandstructure. Then I switched
> to the cubic 8 atomic cell -> again everything excellent. Now I just
> doubled the cell in z-direction - so lets say two 8 atomic cells in a
> row -> and suddenly the DOS is awful, has no characteristics - nothing
> like before. The bands are nonsense. Despite the scf calculation went
> quite good (in case of wrong atomic positions for instance it would
> not be like that). I guess I am making a quite big mistake, but wonder
> myself whats wrong - I 've tried different k-meshs, smearings, cut-
> offs and I am quite sure its something systematic what I am doing
> wrong. Any idea? The Input files are attached....
>
> thanks a lot, sorry for the long text
>
> Nicki
>
> SCF INPUT:
>
> /
>   &system
>      ibrav= 0, celldm(1)= 10.266, nat= 16, ntyp= 1,
>      ecutwfc =38.0, !smearing ='m-p', degauss =0.01
>   /
>   &electrons
>      conv_thr =  1.0d-10
>      mixing_beta = 0.25
>   /
> CELL_PARAMETERS {cubic}
> 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 2.0
> ATOMIC_SPECIES
> Si  28.086  Si.vbc.UPF
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.00 0.50 0.25
> Si 0.50 0.00 0.25
> Si 0.50 0.50 0.00
> Si 0.25 0.25 0.125
> Si 0.25 0.75 0.375
> Si 0.75 0.25 0.375
> Si 0.75 0.75 0.125
> Si 0.00 0.00 0.50
> Si 0.00 0.50 0.75
> Si 0.50 0.00 0.75
> Si 0.50 0.50 0.50
> Si 0.25 0.25 0.625
> Si 0.25 0.75 0.875
> Si 0.75 0.25 0.875
> Si 0.75 0.75 0.625
> K_POINTS {automatic}
>    12 12 6 0 0 0
>
>
> NON SCF DOS CALCULATION:
>
>   &system
>      ibrav= 0, celldm(1)= 10.266, nat= 16, ntyp= 1,
>      ecutwfc =38.0,nbnd=40, occupations='tetrahedra'
>   /
>   &electrons
>      conv_thr =  1.0d-10
>      mixing_beta = 0.25
>   /
> CELL_PARAMETERS {cubic}
> 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 2.0
> ATOMIC_SPECIES
> Si  28.086  Si.vbc.UPF
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.00 0.50 0.25
> Si 0.50 0.00 0.25
> Si 0.50 0.50 0.00
> Si 0.25 0.25 0.125
> Si 0.25 0.75 0.375
> Si 0.75 0.25 0.375
> Si 0.75 0.75 0.125
> Si 0.00 0.00 0.50
> Si 0.00 0.50 0.75
> Si 0.50 0.00 0.75
> Si 0.50 0.50 0.50
> Si 0.25 0.25 0.625
> Si 0.25 0.75 0.875
> Si 0.75 0.25 0.875
> Si 0.75 0.75 0.625
> K_POINTS {automatic}
> 12 12 6 0 0 0
>
>
> -------------------------------------------------------------
> Nicki Frank Hinsche, Dipl. Phys.
> Institute of physics - Theoretical physics,
> Martin-Luther-University Halle-Wittenberg,
> Von-Seckendorff-Platz 1, Room 1.07
> D-06120 Halle/Saale, Germany
> Tel.: ++49 345 5525460
> -------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From giannozz at democritos.it  Sat Feb 27 23:54:10 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sat, 27 Feb 2010 23:54:10 +0100
Subject: [Pw_forum] Problem with nscf calc. in elongated supercell
In-Reply-To: <E3C71936-0D2C-44A9-B0EF-637B28712D23@freenet.de>
References: <E3C71936-0D2C-44A9-B0EF-637B28712D23@freenet.de>
Message-ID: <70095C8D-0B39-4320-AF30-AC6091D9A861@democritos.it>


On Feb 26, 2010, at 18:47 , Nicki Frank Hinsche wrote:

> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.00 0.50 0.25
> Si 0.50 0.00 0.25
> Si 0.50 0.50 0.00
> Si 0.25 0.25 0.125
> Si 0.25 0.75 0.375
> Si 0.75 0.25 0.375
> Si 0.75 0.75 0.125
> Si 0.00 0.00 0.50
> Si 0.00 0.50 0.75
> Si 0.50 0.00 0.75
> Si 0.50 0.50 0.50
> Si 0.25 0.25 0.625
> Si 0.25 0.75 0.875
> Si 0.75 0.25 0.875
> Si 0.75 0.75 0.625

these should be in units of the lattice parameter, a=10.266 a.u..
The values for the c axis should be twice as big

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From paulatto at sissa.it  Sun Feb 28 03:05:53 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Sun, 28 Feb 2010 03:05:53 +0100
Subject: [Pw_forum] Visuallization
In-Reply-To: <65291.213.176.122.17.1267294251.squirrel@mail.iasbs.ac.ir>
References: <COL114-W4A51B89AAE2727682622CA13E0@phx.gbl>
	<65291.213.176.122.17.1267294251.squirrel@mail.iasbs.ac.ir>
Message-ID: <op.u8ter22la8x26q@paulax>

Replying to message "Re: [Pw_forum] Visuallization" from  (27/02/10):
>   The XYZ coordinate can be transfered to GaussView input file.

Yet, I've never found any software that can match tha quality of xcrysden  
and display *non-simple-cubic* unit cells at the same time. In other  
words, if you units cell is simple cubic, you can find plenty of  
visualization softwares (gOpenMol and VMD are two possibilities), but if  
you want to visualize a proper crystal, than xcrysden is the only free  
(both gratuit and open-source) program I have ever found.

cheers


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***
  http://saveitalianbrains.wordpress.com/

From ceresoli at MIT.EDU  Sun Feb 28 03:15:16 2010
From: ceresoli at MIT.EDU (Davide Ceresoli)
Date: Sat, 27 Feb 2010 21:15:16 -0500 (EST)
Subject: [Pw_forum] Visuallization
In-Reply-To: <op.u8ter22la8x26q@paulax>
References: <COL114-W4A51B89AAE2727682622CA13E0@phx.gbl>
	<65291.213.176.122.17.1267294251.squirrel@mail.iasbs.ac.ir>
	<op.u8ter22la8x26q@paulax>
Message-ID: <alpine.DEB.1.10.1002272110040.22448@dr-wily.mit.edu>

On Sun, 28 Feb 2010, Lorenzo Paulatto wrote:

> Replying to message "Re: [Pw_forum] Visuallization" from  (27/02/10):
>>   The XYZ coordinate can be transfered to GaussView input file.
>
> Yet, I've never found any software that can match tha quality of xcrysden
> and display *non-simple-cubic* unit cells at the same time. In other
> words, if you units cell is simple cubic, you can find plenty of
> visualization softwares (gOpenMol and VMD are two possibilities), but if
> you want to visualize a proper crystal, than xcrysden is the only free
> (both gratuit and open-source) program I have ever found.
>
Closed-source but free, is VESTA:

     http://www.geocities.jp/kmo_mma/crystal/en/vesta.html

It can read and save Xcrysden files. Once I succedeed building
a crystal with VESTA, entering the space group and Wyckoff
positions! then I exported to XSF and XTL (fractional coordinates).

Cheers,
     Davide



From lshulenburger at ciw.edu  Sun Feb 28 03:33:48 2010
From: lshulenburger at ciw.edu (Luke Shulenburger)
Date: Sat, 27 Feb 2010 21:33:48 -0500
Subject: [Pw_forum] reusing converged density
Message-ID: <b74576e71002271833y1297835ex597d4d3a767b8dc1@mail.gmail.com>

Hello,

I would like to calculate the ground state of a system with several
different strains.  As the calculations are somewhat hard to converge, I was
hoping that I could re-use the density and wavefunctions from one of the
calculations as starting points of the others.  I know that the code does
this under the hood when the geometry is changed in MD or geometry
optimizations, but I cannot seem to get it to work for separate static scf
calculations.   Is this feature available?

Luke Shulenburger
Geophysical Laboratory
Carnegie Institution of Washington
(lshulenburger at ciw.edu)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100227/c2aecb22/attachment.htm 

From baroni at sissa.it  Sun Feb 28 10:17:38 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 28 Feb 2010 10:17:38 +0100
Subject: [Pw_forum] reusing converged density
In-Reply-To: <b74576e71002271833y1297835ex597d4d3a767b8dc1@mail.gmail.com>
References: <b74576e71002271833y1297835ex597d4d3a767b8dc1@mail.gmail.com>
Message-ID: <DB735BE8-8341-431E-A8ED-2EA83F7A7E10@sissa.it>

Dear Luke:

I am no longer familiar with the guts of the code, but I think this would require some coding. The problem is, the PW basis set (and the related FFT grids) slightly depends on the strain state. In variable-cell MD, this dependence is eliminated by using a "hard" cutoff that defines the PW basis set and a "smooth" one that implicitly, but continuously, eliminates some of the PWs according to the strain state. I can see two strategies that you may want to try. 

The first would probably require you to put your hands into PW: you simply have to make the "soft" cutoff option available to static scf calculations. I believe this should be rather easy, and I will ask some of the people who know the code well to assist you if you want to try.

Second option. Do Fourier interpolation. Take the charge density / wavefunctions calculated and stored with one FFT grid and use a simple stand-alone program to calculate the fourier coefficients with respect to a different grid. Writing this simple code would not require any knowledge of the PW guts. If you want to give it a try, I can give you a few hints.

If you decide to try either one of the above two approaches, I beileve the QE developers' team would be more than glald to help and to include your contribution in a future distribution of QE.

Cheers
Stefano B

On Feb 28, 2010, at 3:33 AM, Luke Shulenburger wrote:

> Hello,
> 
> I would like to calculate the ground state of a system with several different strains.  As the calculations are somewhat hard to converge, I was hoping that I could re-use the density and wavefunctions from one of the calculations as starting points of the others.  I know that the code does this under the hood when the geometry is changed in MD or geometry optimizations, but I cannot seem to get it to work for separate static scf calculations.   Is this feature available?
> 
> Luke Shulenburger
> Geophysical Laboratory
> Carnegie Institution of Washington
> (lshulenburger at ciw.edu)
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100228/32e86a80/attachment.htm 

From masoudnahali at live.com  Sun Feb 28 11:10:52 2010
From: masoudnahali at live.com (Masoud Nahali)
Date: Sun, 28 Feb 2010 10:10:52 +0000
Subject: [Pw_forum] mpich-mpi is neccesary !? or lam-mpi is sufficient !!
Message-ID: <COL114-W339B3386B929FA49ECBAA4A13D0@phx.gbl>


Dear Quantum Espresso Users

 

Due to my problem in running example 01:

 

I have installed parallel Quantum Espresso successfully and tried to 
 run the exapmle 01.
 at first I tried to run the example 01 from the root but the program 
 did't run and then I went out of the root for running (this is the 
proposed by the QE). the first problem solved by going out of the 
root. Once I could run the example 01 but amazingly I cannot now !!. 
when I run the exaplme 01 the program stopped at this line:
 
 running the scf calculation for Si... and did not continue
 
 and any CPU's did not work and there is not any results.
 My system is AMD (3 cores) and LAM-MPI works well. but I think that 
the problem is related to lam ! since at first time that I tried QE 
aked me to boot the lam by lamboot and I do to continue. and it is so 
interesting that I runned once and cleaned the temporary but again I 
can not !!!
 
 
Ngoc Linh Nguyen  has suggested to use mpich-mpi instead of lam-mpi. 
 
Is there any other solution to this problem ?  really one can not use lam-mpi with QE ? 
 
Many thanks 
Masoud Nahali
Sharif University of Technology 		 	   		  
_________________________________________________________________
Hotmail: Free, trusted and rich email service.
https://signup.live.com/signup.aspx?id=60969
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100228/f9ef6ae6/attachment.htm 

From giannozz at democritos.it  Sun Feb 28 11:31:40 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 28 Feb 2010 11:31:40 +0100
Subject: [Pw_forum] mpich-mpi is neccesary !? or lam-mpi is sufficient !!
In-Reply-To: <COL114-W339B3386B929FA49ECBAA4A13D0@phx.gbl>
References: <COL114-W339B3386B929FA49ECBAA4A13D0@phx.gbl>
Message-ID: <92E04B47-6CA0-4E48-85D8-2C16BB01345B@democritos.it>


On Feb 28, 2010, at 11:10 , Masoud Nahali wrote:
> really one can not use lam-mpi with QE ?
>

you can use ANY implementation of MPI, as long as it works
and it is properly installed. First of all, please check if input
redirection works (use "-inp file" instead of "< file")

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From science35 at gmail.com  Sun Feb 28 14:00:03 2010
From: science35 at gmail.com (patriot pershing)
Date: Sun, 28 Feb 2010 14:00:03 +0100
Subject: [Pw_forum] about supercell+defect relaxation
Message-ID: <9fdec6371002280500q12b124ecw8afa7f86f91c1404@mail.gmail.com>

dear please:
i have perfectly creating a supercell with N atoms and ntype=1 ( all
atoms are identical) and i have do SCF calculations and others
calculation and processing for a perfect supercell, then i would study
the same supercell but with the addition of one impurities and i
don't know what is the better method to relax the system under
consideration ( VC or ionic Relax method ), in my opinion i think that
the use of VC is more convenable but i would confirm
best regards

From nkxirainbow at gmail.com  Sun Feb 28 14:27:54 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Sun, 28 Feb 2010 21:27:54 +0800
Subject: [Pw_forum] about supercell+defect relaxation
In-Reply-To: <9fdec6371002280500q12b124ecw8afa7f86f91c1404@mail.gmail.com>
References: <9fdec6371002280500q12b124ecw8afa7f86f91c1404@mail.gmail.com>
Message-ID: <21fbc4791002280527o7f7abd05t413c1d3e026a3ec2@mail.gmail.com>

Dear  patriot pershing :
If you are dealing with point defects, I think you should use relax, not
vc-relax.

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100228/134ffb52/attachment-0001.htm 

From alexandra.carvalho at epfl.ch  Sun Feb 28 17:17:30 2010
From: alexandra.carvalho at epfl.ch (alexandra.carvalho at epfl.ch)
Date: Sun, 28 Feb 2010 17:17:30 +0100
Subject: [Pw_forum] Visuallization
In-Reply-To: <65291.213.176.122.17.1267294251.squirrel@mail.iasbs.ac.ir>
References: <COL114-W4A51B89AAE2727682622CA13E0@phx.gbl>
	<65291.213.176.122.17.1267294251.squirrel@mail.iasbs.ac.ir>
Message-ID: <20100228171730.14005ixmdvff6nfe@webmail.epfl.ch>

The xyz-formated coordinates can also be viewed with xmakemol, or jmol.

Alexandra Carvalho
EPFL
Quoting "nazari at iasbs.ac.ir" <nazari at iasbs.ac.ir>:

>>
>> Yes.
>
>   The XYZ coordinate can be transfered to GaussView input file.
>
>   regards
>   Fariba Nazari
>   IASBS
>>
>> Is there any other software for visullization of QE's output file except
>> XCrysden?
>>
>>
>>
>> Many Thanks
>>
>> Masoud Nahali
>>
>> Sharif University of Technology
>>
>> Physical Chemistry
>>
>>
>>
>> _________________________________________________________________
>> Hotmail: Powerful Free email with security by Microsoft.
>> https://signup.live.com/signup.aspx?id=60969_______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 

Alexandra Carvalho,
Ceramics Laboratory
Swiss Federal Institute of Technology of Lausanne (EPFL)


From bogus@does.not.exist.com  Fri Feb 12 15:34:00 2010
From: bogus@does.not.exist.com ()
Date: Fri, 12 Feb 2010 14:34:00 -0000
Subject: No subject
Message-ID: <mailman.1.1268255905.15522.pw_forum@pwscf.org>

- the plot built on top of the scf calculation, resembles the graphene
DOS, even though you observe oscillations just related to the fact that
the scf calculation BZ sampling is not enough to get a converged DOS. On
increasing the grid you will observe that those peaks disappear and a much
smoother function is obtained
- the plot built on top of the nscf calculation seems to bee completely
meaningless. Indeed, you say that you used the crystal_b option, which
means you considered some special lines in the BZ. Sampling the BZ along
only special lines is good for a band structure calculation, but of course
does not provide a full BZ sampling.

In attachment you can see the result that should be right.


Hope this helps,

    Giovanni


-- 
Giovanni Cantele, PhD
CNR-SPIN and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910 - Fax:   +39 081 676346
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
          http://www.nanomat.unina.it
------=_20100310221816_68690
Content-Type: image/png;
      name="3e--graphene_ecut40_ecutrho240_kpt16x16x1_DOS.png"
Content-Transfer-Encoding: base64
Content-Disposition: attachment;
      filename="3e--graphene_ecut40_ecutrho240_kpt16x16x1_DOS.png"
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------=_20100310221816_68690--



From bogus@does.not.exist.com  Fri Feb 12 15:34:00 2010
From: bogus@does.not.exist.com ()
Date: Fri, 12 Feb 2010 14:34:00 -0000
Subject: No subject
Message-ID: <mailman.2.1270711788.15522.pw_forum@pwscf.org>

reading namelist control

we add, that the input file was prepared by pwgui4.1 separetly and excute in
terminal using:
/home/espresso/bin/pw.x <file.pw.in> file.pw.out
and the same file was excute and running succefuly by espresso4.1.2 under
cygwin
best regards

--00c09f79ece6a37c2a0483b4a216
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr"><div>dear anyone:</div>
<div>i have installed espresso4.1 version under fedora core2 succefuly and =
i have check tests files without any problem but when i would excute my inp=
ut file using pw.x=A0the next=A0error message appear:</div>
<div>From read_namelists : error =A0# 17</div>
<div>reading namelist control</div>
<div>=A0</div>
<div>we add, that the input file was prepared by pwgui4.1 separetly and exc=
ute in terminal using:</div>
<div>/home/espresso/bin/pw.x &lt;<a href=3D"http://file.pw.in">file.pw.in</=
a>&gt; file.pw.out</div>
<div>and the same file was excute and running succefuly by espresso4.1.2 un=
der cygwin</div>
<div>best regards</div></div>

--00c09f79ece6a37c2a0483b4a216--