From eyvaz_isaev at yahoo.com  Sat Jan  2 00:35:34 2010
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 1 Jan 2010 15:35:34 -0800 (PST)
Subject: [Pw_forum] question about matdyn.x
In-Reply-To: <7699a1950912301223s76b358c9i34ec7ba372586e2a@mail.gmail.com>
Message-ID: <608648.28690.qm@web65708.mail.ac4.yahoo.com>

Dear Mohaddeseh,

--- On Wed, 12/30/09, mohaddeseh abbasnejad <m.abbasnejad at gmail.com> wrote:
 
> Would you please tell me what the coordination is for the
> vibrating atoms in the output file of matdyn.x (matdyn.mode)
> and also those in the dynmat.out of dynmat.x. In fact I
> searched through the forum but I couldn't find my answer
> exactly.
> 

Atomic positions in the IFC file are given in units of the lattice parameter (a_0).

In matdyn.mode file atomic positions are in the same order as you specified them in scf.in file. I.e. for each vibration mode the first line for eigendisplacements is due for the 1st atom, etc. 

Hope this helps. 

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
 


      


From eyvaz_isaev at yahoo.com  Sat Jan  2 18:04:41 2010
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 2 Jan 2010 09:04:41 -0800 (PST)
Subject: [Pw_forum] A question about force constants calculation output
In-Reply-To: <7337ea900912301016p45fc5b1if734acd3a42f3a1@mail.gmail.com>
Message-ID: <980073.51698.qm@web65703.mail.ac4.yahoo.com>

Dear Zhen,

In order to understand correctly the content of these files  you should read a textbook on the lattice dynamics theory of semiconductors.   Textbook "Fundamentals of Semiconductors" by Peter Yu and Manuel  Cardona is a very good starting point.

--- On Wed, 12/30/09, Zhen Huang <huang87 at purdue.edu> wrote:

> ph.x calculation generated files alas.dynX where X goes from
> 0 to 8. In the file alas.dyn0 it gives the k points.. Seems
> in the other dynX files for example .dyn1 it gives force
> constants of q=(0.0, 0.0, 0.0)? and .dyn2 gives force
> constants of q=(-0.25?? 0.25? -0.25) 

This is correct. 4x4x4 set of q-points gives 8 q-points for which dynamical matrices have to be calculated. These q-points are written in dyn0 file. Files dyn1 - dyn8 are dynamical matrices. 

> What is the T matrix? and Matrix 1 and 2 labeled below. 

There is no T-matrix at all, "T" means .true., i.e. AlAs, in fact, is semi-conducting. 

Next 3x3 matrix is the macroscopic dielectric constants matrix.

"Matrix 1" and "Matrix 2" contain effective Born charges for Al (atom 1) and As (atom 2). 
 
For metals you find "F" (.false.) and no dielectric matrix and Born effective charges.

> Also, the questions are what is 4 4 4 representing the the force 
> constants information part  labeled below,? what does the 1 1 1 1 mean > on the second line and also what is the meaning of the index? 
> 2?? 1?? 1? -6.26636620736E-03 (for example), I assume -6.266e-03 is
> the force constants but what is 2 1 1. 

You asked this question before. Please have a look at 

http://www.democritos.it/pipermail/pw_forum/2008-September/010099.html

The only correction is that R=(i-1)*a + (j-1)*b + (k-1)*c (thanks Stefano d.G).

> If the forth column is the force constants why it is different from 
> Ph.x  calcualtion's output.

Please do not mix dynamical matrix with IFC. The first one is in q-space, and the second one is in R-space.
 
> One more question, if I want to look at the force constants
> between a unit cell and its closest nearest neibhor unit
> cell do I look at the dynX output with k=(0, -1, 0), (-1, 0,
> 0) and such and second nearest unit cells will be in dynX of
> k=(0, -.5, 0), (-.5, 0, 0)?
 
This is unclear what do you mean as IFC is for atoms, but not for unit cells. Just keep in mind in the Linear Response theory all calculations are performed inside the unit cell. To calculate the IFC range see a formula for R given above.

Bests,
Eyvaz.
 
 -------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

 
 
  


      


From udayagiri3 at gmail.com  Sun Jan  3 11:17:41 2010
From: udayagiri3 at gmail.com (udayagiri sai babu)
Date: Sun, 3 Jan 2010 15:47:41 +0530
Subject: [Pw_forum] configure error
Message-ID: <d3964cb11001030217t774e74b0o700161371e848ba4@mail.gmail.com>

Dear all I am trying to install Q.E 4.0.1. and got the following error in
the configuration.

bglfen01 metubabu/espresso-4.0.1> ./configure
checking build system type... powerpc64-unknown-linux-gnu
checking architecture... ppc64
checking for xlf90_r... no
checking for g95... no
checking for gfortran... no
checking for f90... no
checking for Fortran 77 compiler default output file name... configure:
error: Fortran 77 compiler cannot create executables
See `config.log' for more details.

Given below is the information given by my system administrator. Can
somebody help me?

IBM Compilers ( Fortran, C, C++) for Blue Gene

  Fortran 77
 /opt/ibmcmp/xlf/bg/10.1/bin/blrts_xlf
  Fortran 90
 /opt/ibmcmp/xlf/bg/10.1/bin/blrts_xlf90
  Fortran 95
 /opt/ibmcmp/xlf/bg/10.1/bin/blrts_xlf95
  C
 /opt/ibmcmp/vac/bg/8.0/bin/blrts_xlc
  C++
 /opt/ibmcmp/vacpp/bg/8.0/bin/blrts_xlC
GNU compilers (Fortran, C, C++) for Blue Gene

  Fortran
 /opt/blrts-gnu/bin/powerpc-bgl-blrts-gnu-g77
  C
 /opt/blrts_gnu/bin/powerpc-bgl-blrts-gnu-gcc
  C++
 /opt/blrts-gnu/bin/powerpc-bgl-blrts-gnu-g++
MPI implementation on Blue Gene is based on MPICH-2 from Argonne National
Laborator.

  Compiling MPI C code  using IBM xlc compiler
 /bgl/BlueLight/ppcfloor/bglsys/bin/mpixlc
  Compiling MPI Fortran 77 code using IBM xlf 77 compiler
 /bgl/BlueLight/ppcfloor/bglsys/bin/mpixlf77
  Compiling MPI Fortran 90 code using IBM xlf 90 compiler
 /bgl/BlueLight/ppcfloor/bglsys/bin/mpixlf90
  Compiling MPI C code using GNU C (gcc) compiler
 /bgl/BlueLight/ppcfloor/bglsys/bin/mpicc
  Compiling MPI Fortran 77 code using GNU fortran compiler
 /bgl/BlueLight/ppcfloor/bglsys/bin/mpif77


-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
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From mohnish.iitk at gmail.com  Mon Jan  4 12:28:15 2010
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Mon, 4 Jan 2010 16:58:15 +0530
Subject: [Pw_forum] Band structure calculation from geometry optimization
	output files.
Message-ID: <c40d64601001040328l5530eb66p5bd13ad88346987f@mail.gmail.com>

Dear PWSCF users,
                                 I have done geometry optimization for thin
films of different systems. Now I want to calculate the band structure of
the compound. Can anybody please give me a direction for the same. I am
pasting a sample input file for the geometry optimization for silver.

Sincere Thanks in advance,
MOHNISH PANDEY

&control
    calculation = 'relax'
    prefix='silver'
    restart_mode='restart'
    nstep=200,
    outdir='/home/rajpala/Desktop/silver3hcp_7'
    pseudo_dir="/home/rajpala/Desktop/silver3hcp_7"
 /
 &system
    ibrav= 4, celldm(1) =9,celldm(3)=5.25099769,nat= 9, ntyp= 1,
    ecutwfc =
30,ecutrho=240,occupations='smearing',degauss=0.015,smearing='gaussian'
 /
 &electrons
   diagonalization='david'
   mixing_mode = 'local-TF'
   mixing_beta = 0.7
   electron_maxstep=200
   conv_thr = 1.0d-6
 /
&IONS
  ion_dynamics='bfgs'
  trust_radius_min=1.D-4
/
&CELL
  cell_dynamics='bfgs'
 /
ATOMIC_SPECIES
  Ag 107.8682 Ag.pbe-d-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
 Ag 0.0 0.0 0.0
 Ag 0.33333333 0.66666666 0.0
 Ag 0.66666666 0.33333333 0.0
 Ag 0.33333333 1.0 0.088
 Ag 0.66666666 0.66666666 0.088
 Ag 0.0 0.33333333 0.088
 Ag 0.0 0.0 0.176
 Ag 0.33333333 0.66666666 0.176
 Ag 0.66666666 0.33333333 0.176
K_POINTS (automatic)
 7 7 1 1 1 1

-- 
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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From giannozz at democritos.it  Mon Jan  4 15:23:04 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 4 Jan 2010 15:23:04 +0100
Subject: [Pw_forum] configure error
In-Reply-To: <d3964cb11001030217t774e74b0o700161371e848ba4@mail.gmail.com>
References: <d3964cb11001030217t774e74b0o700161371e848ba4@mail.gmail.com>
Message-ID: <201001041523.04946.giannozz@democritos.it>

On Sunday 03 January 2010 11:17, udayagiri sai babu wrote:

> Dear all I am trying to install Q.E 4.0.1. and got the following error in
> the configuration.

you shouldn't install old QE versions ...

> IBM Compilers ( Fortran, C, C++) for Blue Gene

... especially on IBM BlueGene: recent versions have a much better BG 
support. Unfortunately configure doesn't work (and will never work) on 
IBM BG. Edit the sample make.sys files in install/

P.
-- 
Paolo Giannozzi, Democritos and Udine University

From giannozz at democritos.it  Mon Jan  4 15:25:42 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 4 Jan 2010 15:25:42 +0100
Subject: [Pw_forum] about fermi level
In-Reply-To: <3114153.572271262098314088.JavaMail.coremail@bj126app106.126.com>
References: <3114153.572271262098314088.JavaMail.coremail@bj126app106.126.com>
Message-ID: <201001041525.42951.giannozz@democritos.it>

On Tuesday 29 December 2009 15:51, Q.J.Wang wrote:

>      After I run scf(k-points,3*3*3)with 'smearing'  , I increase the
> k-points (5*5*5)and run nscf with 'tetrahedra' in order to get DOS,but the
> fermi levels have little difference between the scf.out and nscf.out .
> Which I should select when plot DOS pictuce ?

if it is just for plotting: nobody will notice any difference between the two
Fermi energies

P.
-- 
Paolo Giannozzi, Democritos and Udine University

From udayagiri3 at gmail.com  Mon Jan  4 17:13:16 2010
From: udayagiri3 at gmail.com (udayagiri sai babu)
Date: Mon, 4 Jan 2010 21:43:16 +0530
Subject: [Pw_forum] configure error
In-Reply-To: <201001041523.04946.giannozz@democritos.it>
References: <d3964cb11001030217t774e74b0o700161371e848ba4@mail.gmail.com>
	<201001041523.04946.giannozz@democritos.it>
Message-ID: <d3964cb11001040813s4f85d4gab99ce3b2dc24a42@mail.gmail.com>

Dear Paolo Giannozzi
Now I downloaded 4.1.2 version and in /install/Make.blugeneL i changed these
paths after that i tried make Make.bluegeneL from the same directory but i
did not help me. I know very little about make files and supercomputers can
you tell if i have to make any changes other tahn these in the makefile
Make.bluegeneL and also how to compile after that
Thankyou

CPP          = /opt/ibmcmp/vacpp/bg/8.0/bin/blrts_xlC
CC           = /opt/ibmcmp/vac/bg/8.0/bin/blrts_xlc
MPICC        = /bgl/BlueLight/ppcfloor/bglsys/bin/mpicc
F90          = /opt/ibmcmp/xlf/bg/10.1/bin/blrts_xlf90
MPIF90       = /bgl/BlueLight/ppcfloor/bglsys/bin/mpixlf90
F77          = /opt/ibmcmp/xlf/bg/10.1/bin/blrts_xlf
MPIF77       = /bgl/BlueLight/ppcfloor/bglsys/bin/mpif77

On Mon, Jan 4, 2010 at 7:53 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Sunday 03 January 2010 11:17, udayagiri sai babu wrote:
>
> > Dear all I am trying to install Q.E 4.0.1. and got the following error in
> > the configuration.
>
> you shouldn't install old QE versions ...
>
> > IBM Compilers ( Fortran, C, C++) for Blue Gene
>
> ... especially on IBM BlueGene: recent versions have a much better BG
> support. Unfortunately configure doesn't work (and will never work) on
> IBM BG. Edit the sample make.sys files in install/
>
> P.
> --
> Paolo Giannozzi, Democritos and Udine University
> _______________________________________________
> 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.
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From snd2mra at yahoo.com  Mon Jan  4 19:00:09 2010
From: snd2mra at yahoo.com (Madan Mithra. L. M)
Date: Mon, 4 Jan 2010 10:00:09 -0800 (PST)
Subject: [Pw_forum] Compilation in BlueGene/L
In-Reply-To: <mailman.1.1262592061.24898.pw_forum@pwscf.org>
Message-ID: <331308.53998.qm@web53308.mail.re2.yahoo.com>

Hello,

I was able to compile parallel code (pwscf 4.1.2) in BlueGene/L (in fact in the same machine). However, when I try to run the job (submitted through IBM LoadLeveler), it quits giving the following error. Could someone please help me to figure out the error ? The Make file used is provided at the end of this mail.

Thanks

- Madan
                         ----------------------------------------
                         Madan Mithra .L.M
                         Senior Research Fellow
                         Dept.of Physics
                         Indian Institute of Science
                         Bangalore - 560 012
                         INDIA
                         .........................................
                         e-mail : mit at physics.iisc.ernet.in
                                : snd2mra at yahoo.com
                         Phone  : 91-80-22932313    (Lab)
                         FAX    : (080) 360 2602
                         -----------------------------------------

------------------ The Error Obtained ------------
stty: standard input: Inappropriate ioctl for device
Permission denied.
<Jan 04 19:09:47.259707> FE_MPI (ERROR): waitForBackendConnections() - child process died unexpected
ly
<Jan 04 19:09:47.259840> FE_MPI (ERROR): Failed to get control and data connections from service nod
e
<Jan 04 19:09:47.259873> FE_MPI (ERROR): Failure list:
<Jan 04 19:09:47.259895> FE_MPI (ERROR):   - 1. Failed to execute Back-End mpirun on service node (f
ailure #13)
---------------------------------------------

Here is the : make.sys

--------------------------------------------------
.SUFFIXES :
.SUFFIXES : .o .c .f .f90

.f90.o:
        $(MPIF90) $(F90FLAGS) -c $<


.f.o:
        $(F77) $(FFLAGS) -c $<

.c.o:
        $(CC) $(CFLAGS)  -c $<


DFLAGS         = -D__AIX -D__XLF -D__MPI -D__PARA -D__LINUX_ESSL -D__MASS
FDFLAGS        = -D__AIX,-D__XLF,-D__MPI,-D__PARA,-D__LINUX_ESSL,-D__MASS

BGLSYS = /bgl/BlueLight/V1R3M4_300_2008-080728/ppc/bglsys

IFLAGS         = -I../include

MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
                 -I../PW  -I../PH  -I../EE -I../GIPAW

MPIF90         = mpixlf90
CC             = mpixlc
F77            = mpixlf77

CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)

CFLAGS         = -O3 -qstrict $(DFLAGS) $(IFLAGS) -qarch=440d -qtune=440
F90FLAGS       = $(FFLAGS) -qfree=f90 -WF,$(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O3 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q \
                 -qarch=440d -qtune=440

FFLAGS_NOOPT   = -O0

LD             = /bgl/BlueLight/V1R3M4_300_2008-080728/ppc/bglsys/bin/mpixlf90
LDFLAGS        =
BLAS_LIBS      = -L/opt/ibmmath/lib -lesslbg

LAPACK_LIBS    = ../flib/lapack.a

FFT_LIBS       = -L/opt/ibmmath/lib -lesslbg

MPI_LIBS       = -L$(BGLSYS)/lib -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts

MASS_LIBS      = -L/opt/ibmcmp/xlmass/bg/4.4/bglib -lmassv

PGPLOT_LIBS    =

AR             = ar
ARFLAGS        = ruv
ARFLAGS_DYNAMIC= ruv

RANLIB         = ranlib

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a ../Multigrid/mglib.a
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)

-----------------------------------

> Message: 1
> Date: Sun, 3 Jan 2010 15:47:41 +0530
> From: udayagiri sai babu <udayagiri3 at gmail.com>
> Subject: [Pw_forum] configure error
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> ??? <d3964cb11001030217t774e74b0o700161371e848ba4 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Dear all I am trying to install Q.E 4.0.1. and got the
> following error in
> the configuration.
> 
> bglfen01 metubabu/espresso-4.0.1> ./configure
> checking build system type... powerpc64-unknown-linux-gnu
> checking architecture... ppc64
> checking for xlf90_r... no
> checking for g95... no
> checking for gfortran... no
> checking for f90... no
> checking for Fortran 77 compiler default output file
> name... configure:
> error: Fortran 77 compiler cannot create executables
> See `config.log' for more details.
> 
> Given below is the information given by my system
> administrator. Can
> somebody help me?
> 
> 


      

From giannozz at democritos.it  Mon Jan  4 20:11:30 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 4 Jan 2010 20:11:30 +0100
Subject: [Pw_forum] Compilation in BlueGene/L
In-Reply-To: <331308.53998.qm@web53308.mail.re2.yahoo.com>
References: <331308.53998.qm@web53308.mail.re2.yahoo.com>
Message-ID: <201001042011.30177.giannozz@democritos.it>

On Monday 04 January 2010 19:00, Madan Mithra. L. M wrote:

> I was able to compile parallel code (pwscf 4.1.2) in BlueGene/L (in fact in
> the same machine). However, when I try to run the job (submitted through
> IBM LoadLeveler), it quits giving the following error. 

> <Jan 04 19:09:47.259895> FE_MPI (ERROR):   - 1. Failed to execute Back-End
> mpirun on service node (failure #13)

it doesn't look like an error of the code. Using BG machines is not
straightforward. The user assistance is the appropriate forum for
machine-specific questions. 

P.
-- 
Paolo Giannozzi, Democritos and Udine University

From huang87 at purdue.edu  Mon Jan  4 21:02:39 2010
From: huang87 at purdue.edu (Zhen Huang)
Date: Mon, 4 Jan 2010 15:02:39 -0500
Subject: [Pw_forum] Pw_forum Digest, Vol 31, Issue 2
In-Reply-To: <mailman.1.1262505517.23306.pw_forum@pwscf.org>
References: <mailman.1.1262505517.23306.pw_forum@pwscf.org>
Message-ID: <7337ea901001041202m695be309l2529079926c6f57c@mail.gmail.com>

Dear Prof. Eyvaz Isaev and users-

This is Zhen. Thanks for you information. However, I have couple of
uncleared questions to follow up. Below is part of the results a friend of
mine provided which are the force constants of Au who has FCC structure. Two
things made me confused. First, according to your information R=(i-1)*a +
(j-1)*b + (k-1)*c, I found that 2 1 1's force constant and 4 1 1's force
constants are the same (marked by a line of @ after below). Why is this? On
the other hand, 2 2 1 should represent the force constants of x, x between
an atom and its third nearest neighbor (distance is (3/2)^0.5a where a is
the lattice constant) atom and 3 1 1 represent the force constant between an
atom and its fourth nearest neighbor (2^0.5a) (both are marked by $ below).
Why the force constant between the atoms and its third nearest neighbor is
smaller than the one between it and its fourth nearest's. Is there a
particular reason for it?

On the other hand, how do I find the R= -1*a+x*b+y*c. Seems based on
R=(i-1)*a + (j-1)*b + (k-1)*c there will never be a negative index.



*******************************
  1    1  2  7.8423629  0.0000000  0.0000000  0.0000000  0.0000000
0.0000000
           1  'Au '    179527.171937097
    1    1      0.0000000      0.0000000      0.0000000
 F
   4   4   4
   1   1   1   1
   1   1   1   1.26759193594E-01
   2   1   1  -1.87445789062E-02                @@@@@@@@
   3   1   1   1.66957109375E-03                $$$$$$$$$$$$$$
   4   1   1  -1.87445789062E-02                @@@@@@@@
   1   2   1   6.90391046875E-03
   2   2   1  -4.25726562500E-05                $$$$$$$$$$$$$$
   3   2   1  -4.96455781250E-04
   4   2   1  -1.87445789063E-02
   1   3   1  -2.07408906250E-04
   2   3   1  -4.25726562500E-05
   3   3   1   1.66957109375E-03
   4   3   1  -4.25726562500E-05
   1   4   1   6.90391046875E-03
   2   4   1  -1.87445789063E-02
   3   4   1  -4.96455781250E-04
   4   4   1  -4.25726562500E-05
   1   1   2  -1.87445789062E-02
******************************

Best Regards
-------
Zhen (Alex) Huang
Ph.D. Student
Nanoscale Transport Research Group
Laboratory for Computational Methods in Emerging Technologies
Cooling Technologies Research Center
School of Mechanical Engineering
Purdue University
Tel: 765 237 9733


On Sun, Jan 3, 2010 at 2:58 AM, <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
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> or, via email, send a message with subject or body 'help' to
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>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. Re: A question about force constants calculation output
>      (Eyvaz Isaev)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 2 Jan 2010 09:04:41 -0800 (PST)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] A question about force constants calculation
>        output
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <980073.51698.qm at web65703.mail.ac4.yahoo.com>
> Content-Type: text/plain; charset=iso-8859-1
>
> Dear Zhen,
>
> In order to understand correctly the content of these files  you should
> read a textbook on the lattice dynamics theory of semiconductors.   Textbook
> "Fundamentals of Semiconductors" by Peter Yu and Manuel  Cardona is a very
> good starting point.
>
> --- On Wed, 12/30/09, Zhen Huang <huang87 at purdue.edu> wrote:
>
> > ph.x calculation generated files alas.dynX where X goes from
> > 0 to 8. In the file alas.dyn0 it gives the k points.. Seems
> > in the other dynX files for example .dyn1 it gives force
> > constants of q=(0.0, 0.0, 0.0)? and .dyn2 gives force
> > constants of q=(-0.25?? 0.25? -0.25)
>
> This is correct. 4x4x4 set of q-points gives 8 q-points for which dynamical
> matrices have to be calculated. These q-points are written in dyn0 file.
> Files dyn1 - dyn8 are dynamical matrices.
>
> > What is the T matrix? and Matrix 1 and 2 labeled below.
>
> There is no T-matrix at all, "T" means .true., i.e. AlAs, in fact, is
> semi-conducting.
>
> Next 3x3 matrix is the macroscopic dielectric constants matrix.
>
> "Matrix 1" and "Matrix 2" contain effective Born charges for Al (atom 1)
> and As (atom 2).
>
> For metals you find "F" (.false.) and no dielectric matrix and Born
> effective charges.
>
> > Also, the questions are what is 4 4 4 representing the the force
> > constants information part  labeled below,? what does the 1 1 1 1 mean >
> on the second line and also what is the meaning of the index?
> > 2?? 1?? 1? -6.26636620736E-03 (for example), I assume -6.266e-03 is
> > the force constants but what is 2 1 1.
>
> You asked this question before. Please have a look at
>
> http://www.democritos.it/pipermail/pw_forum/2008-September/010099.html
>
> The only correction is that R=(i-1)*a + (j-1)*b + (k-1)*c (thanks Stefano
> d.G).
>
> > If the forth column is the force constants why it is different from
> > Ph.x  calcualtion's output.
>
> Please do not mix dynamical matrix with IFC. The first one is in q-space,
> and the second one is in R-space.
>
> > One more question, if I want to look at the force constants
> > between a unit cell and its closest nearest neibhor unit
> > cell do I look at the dynX output with k=(0, -1, 0), (-1, 0,
> > 0) and such and second nearest unit cells will be in dynX of
> > k=(0, -.5, 0), (-.5, 0, 0)?
>
> This is unclear what do you mean as IFC is for atoms, but not for unit
> cells. Just keep in mind in the Linear Response theory all calculations are
> performed inside the unit cell. To calculate the IFC range see a formula for
> R given above.
>
> Bests,
> Eyvaz.
>
>  -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
>
>
>
>
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 31, Issue 2
> ***************************************
>
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From madhura at jncasr.ac.in  Tue Jan  5 05:24:29 2010
From: madhura at jncasr.ac.in (Madhura Marathe)
Date: Tue, 5 Jan 2010 09:54:29 +0530 (IST)
Subject: [Pw_forum] ecut dependence of symmetry operations(?)
Message-ID: <52024.172.16.1.1.1262665469.squirrel@172.16.1.1>

 Dear all,

 While performing convergence calculations w.r.t energy cut-off for a bulk
system, I found that the number of symmetry operations detected by a code
is different depending on the value of ecut. This is very surprising
because for the same system, the symmetries should not depend on the ecut
value.

 For Ecut = 20, 25, 40, 50 and 55 Ry, the output says -
"24 Sym.Ops. (with inversion)";
whereas for ecut = 30, 35, 45 and 60 Ry, the output is -
"12 Sym.Ops. (no inversion)"

 I have performed the same calculations using versions 4.0.4 and 4.1 with
the same results.
The input file is as follows -
*****
 &control
    calculation = 'scf'
    verbosity = 'high'
    restart_mode = 'from_scratch',
    prefix = 'RuGGA',
    tstress=.true.
    tprnfor=.true.
    pseudo_dir = '/home/madhura-data/pseudo/',
    outdir = '/home/madhura-data/tmp/'
/
 &system
    ibrav = 4, celldm(1) = 5.1831, celldm(3) = 1.584,
    nat = 2, ntyp = 1,
    ecutwfc = 20, ecutrho = 160,                     # ecutrho = 8*ecutwfc
    occupations='smearing', smearing='mp',degauss=0.05
    nbnd = 20
/
 &electrons
    diagonalization = 'david', mixing_mode = 'plain',
    mixing_beta = 0.7, conv_thr = 1.0d-12
/
ATOMIC_SPECIES
 Ru 101.07 Ru.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
 Ru 0.00       0.00       0.00
 Ru 0.66666667 0.33333333 0.50
K_POINTS automatic
 8 8 8 0 0 0
*****

 Can anybody explain what is happening? Or do I need to file a bug report?
Because except for this problem, energies and stress values seem to be
converging.

 Thanks and regards,
 Madhura.

-- 
Madhura Marathe,
PhD student, TSU,
JNCASR, Bangalore.
India.
Phone No: +91-80-22082835

From kyin.cn at gmail.com  Tue Jan  5 06:04:56 2010
From: kyin.cn at gmail.com (kyin.cn)
Date: Tue, 5 Jan 2010 13:04:56 +0800
Subject: [Pw_forum] ecut dependence of symmetry operations(?)
Message-ID: <201001051304525159956@gmail.com>

This maybe relate with FFT grid. Try to specify parameters 'nr' in inputfile. You can get the reference value by executing this command in outputfile of ecut =20,25,...
$grep 'FFT grid:' ***.out

Kun Yin, PhD student
Nanjing University, China
2010-01-05 



kyin.cn 



???? Madhura Marathe 
????? 2010-01-05  12:37:30 
???? pw_forum 
??? 
??? [Pw_forum] ecut dependence of symmetry operations(?) 
 
 Dear all,
 While performing convergence calculations w.r.t energy cut-off for a bulk
system, I found that the number of symmetry operations detected by a code
is different depending on the value of ecut. This is very surprising
because for the same system, the symmetries should not depend on the ecut
value.
 For Ecut = 20, 25, 40, 50 and 55 Ry, the output says -
"24 Sym.Ops. (with inversion)";
whereas for ecut = 30, 35, 45 and 60 Ry, the output is -
"12 Sym.Ops. (no inversion)"
 I have performed the same calculations using versions 4.0.4 and 4.1 with
the same results.
The input file is as follows -
*****
 &control
    calculation = 'scf'
    verbosity = 'high'
    restart_mode = 'from_scratch',
    prefix = 'RuGGA',
    tstress=.true.
    tprnfor=.true.
    pseudo_dir = '/home/madhura-data/pseudo/',
    outdir = '/home/madhura-data/tmp/'
/
 &system
    ibrav = 4, celldm(1) = 5.1831, celldm(3) = 1.584,
    nat = 2, ntyp = 1,
    ecutwfc = 20, ecutrho = 160,                     # ecutrho = 8*ecutwfc
    occupations='smearing', smearing='mp',degauss=0.05
    nbnd = 20
/
 &electrons
    diagonalization = 'david', mixing_mode = 'plain',
    mixing_beta = 0.7, conv_thr = 1.0d-12
/
ATOMIC_SPECIES
 Ru 101.07 Ru.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
 Ru 0.00       0.00       0.00
 Ru 0.66666667 0.33333333 0.50
K_POINTS automatic
 8 8 8 0 0 0
*****
 Can anybody explain what is happening? Or do I need to file a bug report?
Because except for this problem, energies and stress values seem to be
converging.
 Thanks and regards,
 Madhura.
-- 
Madhura Marathe,
PhD student, TSU,
JNCASR, Bangalore.
India.
Phone No: +91-80-22082835
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
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From kajalmh18 at gmail.com  Tue Jan  5 09:56:50 2010
From: kajalmh18 at gmail.com (kajal jindal)
Date: Tue, 5 Jan 2010 00:56:50 -0800
Subject: [Pw_forum] internal parameter 'u'
Message-ID: <d9147321001050056n5873648dxb31f8239e02f1fd7@mail.gmail.com>

Hii,

I want to know that how can I determine the value of internal parameter
'u',which characterizes the length of the bond parallel to c-axis, in
hexagonal wurtzite structure ..

thanks in advance,

sincerely,
Miss Kajal
(UTA)(University of Delhi)
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From paulatto at sissa.it  Tue Jan  5 10:23:41 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Tue,  5 Jan 2010 10:23:41 +0100
Subject: [Pw_forum] ecut dependence of symmetry operations(?)
In-Reply-To: <52024.172.16.1.1.1262665469.squirrel@172.16.1.1>
References: <52024.172.16.1.1.1262665469.squirrel@172.16.1.1>
Message-ID: <20100105102341.kg1rjv9nukg8owcc@webmail.sissa.it>

Quoting Madhura Marathe <madhura at jncasr.ac.in>:
>  Dear all,
>
>  While performing convergence calculations w.r.t energy cut-off for a bulk
> system, I found that the number of symmetry operations detected by a code
> is different depending on the value of ecut. This is very surprising
> because for the same system, the symmetries should not depend on the ecut
> value.


Dear Madhura,
your question is the complementary one to a Frequentedly-Asked  
Question (FAQ), when the code suppresses some symmetry operation  
because they are incompatible with the FFT grid a warning is issued.  
See this page <http://quantum-espresso.org/user_guide/node57.html> for  
more details.

regards



-- 
Lorenzo Paulatto

formerly at:
SISSA  &  DEMOCRITOS (Trieste)
skype: paulatz
www:   http://people.sissa.it/~paulatto/

      *** save italian brains ***
   http://saveitalianbrains.wordpress.com/


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



From madhura at jncasr.ac.in  Tue Jan  5 17:04:23 2010
From: madhura at jncasr.ac.in (Madhura Marathe)
Date: Tue, 5 Jan 2010 21:34:23 +0530 (IST)
Subject: [Pw_forum] ecut dependence of symmetry operations(?)
In-Reply-To: <20100105102341.kg1rjv9nukg8owcc@webmail.sissa.it>
References: <52024.172.16.1.1.1262665469.squirrel@172.16.1.1>
	<20100105102341.kg1rjv9nukg8owcc@webmail.sissa.it>
Message-ID: <53838.172.16.1.1.1262707463.squirrel@172.16.1.1>

 Thanks Kun Yin and Lorenezo.

 I checked the output files and saw the warnings related to FFT at the
start of the output file for which I get less number of symmetry
operations.

 Best wishes for new year,
 Madhura.

> Quoting Madhura Marathe <madhura at jncasr.ac.in>:
>>  Dear all,
>>
>>  While performing convergence calculations w.r.t energy cut-off for a
>> bulk
>> system, I found that the number of symmetry operations detected by a
>> code
>> is different depending on the value of ecut. This is very surprising
>> because for the same system, the symmetries should not depend on the
>> ecut
>> value.
>
>
> Dear Madhura,
> your question is the complementary one to a Frequentedly-Asked
> Question (FAQ), when the code suppresses some symmetry operation
> because they are incompatible with the FFT grid a warning is issued.
> See this page <http://quantum-espresso.org/user_guide/node57.html> for
> more details.
>
> regards
>
>
>
> --
> Lorenzo Paulatto
>
> formerly at:
> SISSA  &  DEMOCRITOS (Trieste)
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
>       *** save italian brains ***
>    http://saveitalianbrains.wordpress.com/
>
>
> ----------------------------------------------------------------
>    SISSA Webmail https://webmail.sissa.it/
>    Powered by Horde http://www.horde.org/
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 
Madhura Marathe,
PhD student, TSU,
JNCASR, Bangalore.
India.
Phone No: +91-80-22082835

From quantumdft at gmail.com  Wed Jan  6 04:41:36 2010
From: quantumdft at gmail.com (vega lew)
Date: Wed, 6 Jan 2010 11:41:36 +0800
Subject: [Pw_forum] Error: bfgs history already reset at previous step
Message-ID: <412f6c681001051941m569e1f0dradb608a7f7b689d@mail.gmail.com>

Dear all,

I used to calculate the structure and the energy of  Pt dimers (two Pt
atoms) in a large supercell. I have tested various structure in triplet,
which is most stable state for single Pt atom.
But the code report errors after a few bfgs steps like this:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from bfgs : error #         1
     bfgs history already reset at previous step
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I wondering how to deal with this situation.

my input files is shown as follows,
 &CONTROL
                 calculation = 'relax'
,
                restart_mode = 'from_scratch'
,
                      outdir = '/tmp/' ,
                      wfcdir = '/tmp/'
,
                  pseudo_dir = '/home/vega/espresso/pseudo/'
,
                     disk_io = 'none'
,
                       nstep = 1000
,
 /

 &SYSTEM

                       ibrav =
8,
                   celldm(1) =24.8624,
                   celldm(2) = 0.8520,
                   celldm(3) = 1.6964,
                         nat =
2,
                        ntyp =
1,
                       nosym = .true.
,
                   ecutwfc   =   30,
                   ecutrho   =  300,
                 occupations = 'smearing',
                     degauss = 0.007,
                        nspin = 2,
                   multiplicity = 3,
 /

 &ELECTRONS

                 mixing_mode ='local-TF',
                 mixing_beta =
0.4,

 /

 &IONS

                ion_dynamics = 'bfgs'
,
 /

ATOMIC_SPECIES
    Pt  195.08
Pt.pw91-n-van.UPF
ATOMIC_POSITIONS crystal
Pt       0.540794031   0.322983976   0.495002098
Pt       0.500777594   0.548429786   0.493029885
K_POINTS gamma

the input parameters might not very suitable for the calculation of Pt
dimers itself. But the parameters should be consistent with the previous
calculation, which is composed of two Pt atoms on certain surface slab
model.

So could any one give me some suggestions?

Thank you for reading

vega

-- 
==================================================================================
Vega Lew ( weijia liu)
Graduate student
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
******************************************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
******************************************************************************************************************
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From mohnish.iitk at gmail.com  Wed Jan  6 06:31:34 2010
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Wed, 6 Jan 2010 11:01:34 +0530
Subject: [Pw_forum] Band structure calculation from geometry optimization
	output files.
Message-ID: <c40d64601001052131g59ea8599k5caaefc812870b27@mail.gmail.com>

Dear PWSCF users,

   I have done geometry optimization for thin films of different systems.
Now I want to calculate the band structure of the compound. Can anybody
please give me a direction for the same. I am pasting a sample input file
for the geometry optimization for silver.

Sincere Thanks in advance,
MOHNISH PANDEY

&control
    calculation = 'relax'
    prefix='silver'
    restart_mode='restart'
    nstep=200,
    outdir='/home/rajpala/Desktop/silver3hcp_7'
    pseudo_dir="/home/rajpala/Desktop/silver3hcp_7"
 /
 &system
    ibrav= 4, celldm(1) =9,celldm(3)=5.25099769,nat= 9, ntyp= 1,
    ecutwfc =
30,ecutrho=240,occupations='smearing',degauss=0.015,smearing='gaussian'
 /
 &electrons
   diagonalization='david'
   mixing_mode = 'local-TF'
   mixing_beta = 0.7
   electron_maxstep=200
   conv_thr = 1.0d-6
 /
&IONS
  ion_dynamics='bfgs'
  trust_radius_min=1.D-4
/
&CELL
  cell_dynamics='bfgs'
 /
ATOMIC_SPECIES
  Ag 107.8682 Ag.pbe-d-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
 Ag 0.0 0.0 0.0
 Ag 0.33333333 0.66666666 0.0
 Ag 0.66666666 0.33333333 0.0
 Ag 0.33333333 1.0 0.088
 Ag 0.66666666 0.66666666 0.088
 Ag 0.0 0.33333333 0.088
 Ag 0.0 0.0 0.176
 Ag 0.33333333 0.66666666 0.176
 Ag 0.66666666 0.33333333 0.176
K_POINTS (automatic)
 7 7 1 1 1 1


-- 
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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From madhura at jncasr.ac.in  Wed Jan  6 06:47:47 2010
From: madhura at jncasr.ac.in (Madhura Marathe)
Date: Wed, 6 Jan 2010 11:17:47 +0530 (IST)
Subject: [Pw_forum] Band structure calculation from geometry
 optimization output files.
In-Reply-To: <c40d64601001052131g59ea8599k5caaefc812870b27@mail.gmail.com>
References: <c40d64601001052131g59ea8599k5caaefc812870b27@mail.gmail.com>
Message-ID: <39927.172.16.1.1.1262756867.squirrel@172.16.1.1>

 Dear Mohnish,

 Look at the examples 1 and 5 from espresso*/examples/ directory for
details of band structure calculations.

 Regards,
 Madhura.


> Dear PWSCF users,
>
>    I have done geometry optimization for thin films of different systems.
> Now I want to calculate the band structure of the compound. Can anybody
> please give me a direction for the same. I am pasting a sample input file
> for the geometry optimization for silver.
>
> Sincere Thanks in advance,
> MOHNISH PANDEY
>
> &control
>     calculation = 'relax'
>     prefix='silver'
>     restart_mode='restart'
>     nstep=200,
>     outdir='/home/rajpala/Desktop/silver3hcp_7'
>     pseudo_dir="/home/rajpala/Desktop/silver3hcp_7"
>  /
>  &system
>     ibrav= 4, celldm(1) =9,celldm(3)=5.25099769,nat= 9, ntyp= 1,
>     ecutwfc =
> 30,ecutrho=240,occupations='smearing',degauss=0.015,smearing='gaussian'
>  /
>  &electrons
>    diagonalization='david'
>    mixing_mode = 'local-TF'
>    mixing_beta = 0.7
>    electron_maxstep=200
>    conv_thr = 1.0d-6
>  /
> &IONS
>   ion_dynamics='bfgs'
>   trust_radius_min=1.D-4
> /
> &CELL
>   cell_dynamics='bfgs'
>  /
> ATOMIC_SPECIES
>   Ag 107.8682 Ag.pbe-d-rrkjus.UPF
> ATOMIC_POSITIONS (crystal)
>  Ag 0.0 0.0 0.0
>  Ag 0.33333333 0.66666666 0.0
>  Ag 0.66666666 0.33333333 0.0
>  Ag 0.33333333 1.0 0.088
>  Ag 0.66666666 0.66666666 0.088
>  Ag 0.0 0.33333333 0.088
>  Ag 0.0 0.0 0.176
>  Ag 0.33333333 0.66666666 0.176
>  Ag 0.66666666 0.33333333 0.176
> K_POINTS (automatic)
>  7 7 1 1 1 1
>
>
> --
> Mohnish Pandey
> Y6927262,4th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR
> 09235721300
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 
Madhura Marathe,
PhD student, TSU,
JNCASR, Bangalore.
India.
Phone No: +91-80-22082835

From eyvaz_isaev at yahoo.com  Wed Jan  6 16:40:25 2010
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 6 Jan 2010 07:40:25 -0800 (PST)
Subject: [Pw_forum] internal parameter 'u'
In-Reply-To: <d9147321001050056n5873648dxb31f8239e02f1fd7@mail.gmail.com>
Message-ID: <177699.69366.qm@web65712.mail.ac4.yahoo.com>

Dear Kajal,

--- On Tue, 1/5/10, kajal jindal <kajalmh18 at gmail.com> wrote:

> how can I determine the value of internal parameter 'u',which 
> characterizes the  length of the bond parallel to c-axis, in hexagonal
> wurtzite structure ..
 
It is quite simple: u = 0.25 + 1./3/(c/a)^2}

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



  


      


From giannozz at democritos.it  Wed Jan  6 22:36:01 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 6 Jan 2010 22:36:01 +0100
Subject: [Pw_forum] A question about force constants calculation output
In-Reply-To: <7337ea900912301016p45fc5b1if734acd3a42f3a1@mail.gmail.com>
References: <7337ea900912301016p45fc5b1if734acd3a42f3a1@mail.gmail.com>
Message-ID: <88F94F08-8D3B-4EDB-9638-3AD5B46D0C3C@democritos.it>


On Dec 30, 2009, at 19:16 , Zhen Huang wrote:

> ph.x calculation generated files alas.dynX where X goes from 0 to 8.
> In the file alas.dyn0 it gives the k points. Seems in the other  
> dynX files
> for example .dyn1 it gives force constants of q=(0.0, 0.0, 0.0)   
> and .dyn2
> gives force constants of q=(-0.25   0.25  -0.25), (0.25  0.25   0.25),
> ( 0.25  -0.25  -0.25), and such.

correct

> On the other hand, matdyn.x also give force constants file  
> alas444.fc which is also partialy attached. What is the T matrix   
> and Matrix 1 and 2 labeled below.

do you really need to know the contents of internal files?

The "T" matrix, as you call it, is the dielectric tensor, while  
matrix "1"
and "2" should be the effective charge tensors for atom 1 and 2.
For the rest, a quick search in the mailing list archives yields this:
    http://www.democritos.it/pipermail/pw_forum/2005-April/002408.html

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  Wed Jan  6 22:41:36 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 6 Jan 2010 22:41:36 +0100
Subject: [Pw_forum] Error: bfgs history already reset at previous step
In-Reply-To: <412f6c681001051941m569e1f0dradb608a7f7b689d@mail.gmail.com>
References: <412f6c681001051941m569e1f0dradb608a7f7b689d@mail.gmail.com>
Message-ID: <B4AC7217-DD8A-460E-BB02-AC336EC6A40C@democritos.it>


On Jan 6, 2010, at 4:41 , vega lew wrote:

>      bfgs history already reset at previous step

typically this may happen very close to convergence,
when the threshold for self-consistency (conv_thr) is
not sufficiently strict. Try to reduce conv_thr if you
are not happy with the result

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  Wed Jan  6 22:46:23 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 6 Jan 2010 22:46:23 +0100
Subject: [Pw_forum] Calculation is crashing without any error message
In-Reply-To: <D4A761F73683694BBD69D634FF298015533C9E@MAIL.tyndall.ie>
References: <D4A761F73683694BBD69D634FF298015533C9E@MAIL.tyndall.ie>
Message-ID: <05FE14CB-5A08-4251-B57A-96094D1BC1D4@democritos.it>

On Dec 27, 2009, at 15:15 , Dimpy Sharma wrote:
>       ecutwfc = 35
>       ecutrho = 120
>
ecutrho should be >= 4*ecutwfc
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




From baroni at sissa.it  Thu Jan  7 00:12:53 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 7 Jan 2010 07:12:53 +0800
Subject: [Pw_forum] Pw_forum Digest, Vol 31, Issue 2
In-Reply-To: <7337ea901001041202m695be309l2529079926c6f57c@mail.gmail.com>
References: <mailman.1.1262505517.23306.pw_forum@pwscf.org>
	<7337ea901001041202m695be309l2529079926c6f57c@mail.gmail.com>
Message-ID: <92AC5A9F-F6F0-4EC9-B1B9-60023E1BD5C7@sissa.it>

Dear Zhen,

all of your very legitimate questions have the same answer: aliasing. Real-space force constants are obtained by discrete Fourier transform (FT) from reciprocal-space dynamical matrices. Discrete FTs are periodic, with period {2\pi\over \Delta q}, with hopefully obvious notation. Periodicity tell you what to do with negative indeces in the force constants. If for some physical reason the force constants are even by parity, this should also explain the symmetry you have observed.

EXERCISE: think about the above and try to answer yourself your questions in as clear a way as you can. I will be glad to read your own explanation on this forum.

Regards - SB

PS: please, always indicate the real subject of your post in the subject field (do not limit yourself to hit "reply" to a digest daily dispatch of the forum's posts)

On Jan 5, 2010, at 4:02 AM, Zhen Huang wrote:

> Dear Prof. Eyvaz Isaev and users-
> 
> This is Zhen. Thanks for you information. However, I have couple of uncleared questions to follow up. Below is part of the results a friend of mine provided which are the force constants of Au who has FCC structure. Two things made me confused. First, according to your information R=(i-1)*a + (j-1)*b + (k-1)*c, I found that 2 1 1's force constant and 4 1 1's force constants are the same (marked by a line of @ after below). Why is this? On the other hand, 2 2 1 should represent the force constants of x, x between an atom and its third nearest neighbor (distance is (3/2)^0.5a where a is the lattice constant) atom and 3 1 1 represent the force constant between an atom and its fourth nearest neighbor (2^0.5a) (both are marked by $ below). Why the force constant between the atoms and its third nearest neighbor is smaller than the one between it and its fourth nearest's. Is there a particular reason for it? 
> 
> On the other hand, how do I find the R= -1*a+x*b+y*c. Seems based on R=(i-1)*a + (j-1)*b + (k-1)*c there will never be a negative index. 
> 
> 
> 
> *******************************
>   1    1  2  7.8423629  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
>            1  'Au '    179527.171937097     
>     1    1      0.0000000      0.0000000      0.0000000
>  F
>    4   4   4
>    1   1   1   1
>    1   1   1   1.26759193594E-01
>    2   1   1  -1.87445789062E-02                @@@@@@@@
>    3   1   1   1.66957109375E-03                $$$$$$$$$$$$$$
>    4   1   1  -1.87445789062E-02                @@@@@@@@
>    1   2   1   6.90391046875E-03
>    2   2   1  -4.25726562500E-05                $$$$$$$$$$$$$$
>    3   2   1  -4.96455781250E-04
>    4   2   1  -1.87445789063E-02
>    1   3   1  -2.07408906250E-04
>    2   3   1  -4.25726562500E-05
>    3   3   1   1.66957109375E-03
>    4   3   1  -4.25726562500E-05
>    1   4   1   6.90391046875E-03
>    2   4   1  -1.87445789063E-02
>    3   4   1  -4.96455781250E-04
>    4   4   1  -4.25726562500E-05
>    1   1   2  -1.87445789062E-02
> ******************************
> 
> Best Regards
> -------
> Zhen (Alex) Huang
> Ph.D. Student
> Nanoscale Transport Research Group
> Laboratory for Computational Methods in Emerging Technologies 
> Cooling Technologies Research Center
> School of Mechanical Engineering
> Purdue University
> Tel: 765 237 9733
> 
> 
> On Sun, Jan 3, 2010 at 2:58 AM, <pw_forum-request at pwscf.org> wrote:
> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
> 
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
> 
> 
> Today's Topics:
> 
>   1. Re: A question about force constants calculation output
>      (Eyvaz Isaev)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Sat, 2 Jan 2010 09:04:41 -0800 (PST)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] A question about force constants calculation
>        output
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <980073.51698.qm at web65703.mail.ac4.yahoo.com>
> Content-Type: text/plain; charset=iso-8859-1
> 
> Dear Zhen,
> 
> In order to understand correctly the content of these files  you should read a textbook on the lattice dynamics theory of semiconductors.   Textbook "Fundamentals of Semiconductors" by Peter Yu and Manuel  Cardona is a very good starting point.
> 
> --- On Wed, 12/30/09, Zhen Huang <huang87 at purdue.edu> wrote:
> 
> > ph.x calculation generated files alas.dynX where X goes from
> > 0 to 8. In the file alas.dyn0 it gives the k points.. Seems
> > in the other dynX files for example .dyn1 it gives force
> > constants of q=(0.0, 0.0, 0.0)? and .dyn2 gives force
> > constants of q=(-0.25?? 0.25? -0.25)
> 
> This is correct. 4x4x4 set of q-points gives 8 q-points for which dynamical matrices have to be calculated. These q-points are written in dyn0 file. Files dyn1 - dyn8 are dynamical matrices.
> 
> > What is the T matrix? and Matrix 1 and 2 labeled below.
> 
> There is no T-matrix at all, "T" means .true., i.e. AlAs, in fact, is semi-conducting.
> 
> Next 3x3 matrix is the macroscopic dielectric constants matrix.
> 
> "Matrix 1" and "Matrix 2" contain effective Born charges for Al (atom 1) and As (atom 2).
> 
> For metals you find "F" (.false.) and no dielectric matrix and Born effective charges.
> 
> > Also, the questions are what is 4 4 4 representing the the force
> > constants information part  labeled below,? what does the 1 1 1 1 mean > on the second line and also what is the meaning of the index?
> > 2?? 1?? 1? -6.26636620736E-03 (for example), I assume -6.266e-03 is
> > the force constants but what is 2 1 1.
> 
> You asked this question before. Please have a look at
> 
> http://www.democritos.it/pipermail/pw_forum/2008-September/010099.html
> 
> The only correction is that R=(i-1)*a + (j-1)*b + (k-1)*c (thanks Stefano d.G).
> 
> > If the forth column is the force constants why it is different from
> > Ph.x  calcualtion's output.
> 
> Please do not mix dynamical matrix with IFC. The first one is in q-space, and the second one is in R-space.
> 
> > One more question, if I want to look at the force constants
> > between a unit cell and its closest nearest neibhor unit
> > cell do I look at the dynX output with k=(0, -1, 0), (-1, 0,
> > 0) and such and second nearest unit cells will be in dynX of
> > k=(0, -.5, 0), (-.5, 0, 0)?
> 
> This is unclear what do you mean as IFC is for atoms, but not for unit cells. Just keep in mind in the Linear Response theory all calculations are performed inside the unit cell. To calculate the IFC range see a formula for R given above.
> 
> Bests,
> Eyvaz.
> 
>  -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> ------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> End of Pw_forum Digest, Vol 31, Issue 2
> ***************************************
> 
> _______________________________________________
> 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
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From baroni at sissa.it  Thu Jan  7 00:17:06 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 7 Jan 2010 07:17:06 +0800
Subject: [Pw_forum] ecut dependence of symmetry operations(?)
In-Reply-To: <52024.172.16.1.1.1262665469.squirrel@172.16.1.1>
References: <52024.172.16.1.1.1262665469.squirrel@172.16.1.1>
Message-ID: <76F350A4-53AD-4055-BC09-A032EFDC2037@sissa.it>

Madhura: this has been discussed zilliions of times in this forum, and has to do with the way symmetry operations are found out by the code. When the symmetry group of the system is non-symmorphic, only those fractional translations that are commensurate with the FFT grid are actually found. This may sound a bit cryptic, and I leave it as such on purpose. You will find much more about this issue by browsing the archives of this mailing list. Hope this helps - SB

On Jan 5, 2010, at 12:24 PM, Madhura Marathe wrote:

> Dear all,
> 
> While performing convergence calculations w.r.t energy cut-off for a bulk
> system, I found that the number of symmetry operations detected by a code
> is different depending on the value of ecut. This is very surprising
> because for the same system, the symmetries should not depend on the ecut
> value.
> 
> For Ecut = 20, 25, 40, 50 and 55 Ry, the output says -
> "24 Sym.Ops. (with inversion)";
> whereas for ecut = 30, 35, 45 and 60 Ry, the output is -
> "12 Sym.Ops. (no inversion)"
> 
> I have performed the same calculations using versions 4.0.4 and 4.1 with
> the same results.
> The input file is as follows -
> *****
> &control
>    calculation = 'scf'
>    verbosity = 'high'
>    restart_mode = 'from_scratch',
>    prefix = 'RuGGA',
>    tstress=.true.
>    tprnfor=.true.
>    pseudo_dir = '/home/madhura-data/pseudo/',
>    outdir = '/home/madhura-data/tmp/'
> /
> &system
>    ibrav = 4, celldm(1) = 5.1831, celldm(3) = 1.584,
>    nat = 2, ntyp = 1,
>    ecutwfc = 20, ecutrho = 160,                     # ecutrho = 8*ecutwfc
>    occupations='smearing', smearing='mp',degauss=0.05
>    nbnd = 20
> /
> &electrons
>    diagonalization = 'david', mixing_mode = 'plain',
>    mixing_beta = 0.7, conv_thr = 1.0d-12
> /
> ATOMIC_SPECIES
> Ru 101.07 Ru.pbe-n-van.UPF
> ATOMIC_POSITIONS {crystal}
> Ru 0.00       0.00       0.00
> Ru 0.66666667 0.33333333 0.50
> K_POINTS automatic
> 8 8 8 0 0 0
> *****
> 
> Can anybody explain what is happening? Or do I need to file a bug report?
> Because except for this problem, energies and stress values seem to be
> converging.
> 
> Thanks and regards,
> Madhura.
> 
> -- 
> Madhura Marathe,
> PhD student, TSU,
> JNCASR, Bangalore.
> India.
> Phone No: +91-80-22082835
> _______________________________________________
> 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







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From mohnish.iitk at gmail.com  Thu Jan  7 06:26:07 2010
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Thu, 7 Jan 2010 10:56:07 +0530
Subject: [Pw_forum] Error: bfgs history already reset at previous step
In-Reply-To: <412f6c681001051941m569e1f0dradb608a7f7b689d@mail.gmail.com>
References: <412f6c681001051941m569e1f0dradb608a7f7b689d@mail.gmail.com>
Message-ID: <c40d64601001062126k4d3ff19p4b6d8d62e1d81e0b@mail.gmail.com>

Dear Vega,
                   Try reducing "trust_radius_min". I faced the same problem
once and I did the same thing and it worked.  Normally this happens near the
convergence...
HAPPY COMPUTING,
MOHNISH,

On Wed, Jan 6, 2010 at 9:11 AM, vega lew <quantumdft at gmail.com> wrote:

> Dear all,
>
> I used to calculate the structure and the energy of  Pt dimers (two Pt
> atoms) in a large supercell. I have tested various structure in triplet,
> which is most stable state for single Pt atom.
> But the code report errors after a few bfgs steps like this:
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from bfgs : error #         1
>      bfgs history already reset at previous step
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  I wondering how to deal with this situation.
>
> my input files is shown as follows,
>
>  &CONTROL
>                  calculation = 'relax'
> ,
>                 restart_mode = 'from_scratch'
> ,
>                       outdir = '/tmp/' ,
>                       wfcdir = '/tmp/'
> ,
>                   pseudo_dir = '/home/vega/espresso/pseudo/'
> ,
>                      disk_io = 'none'
> ,
>                        nstep = 1000
> ,
>  /
>
>  &SYSTEM
>
>                        ibrav =
> 8,
>                    celldm(1) =24.8624,
>                    celldm(2) = 0.8520,
>                    celldm(3) = 1.6964,
>                          nat =
> 2,
>                         ntyp =
> 1,
>                        nosym = .true.
> ,
>                    ecutwfc   =   30,
>                    ecutrho   =  300,
>                  occupations = 'smearing',
>                      degauss = 0.007,
>                         nspin = 2,
>                    multiplicity = 3,
>  /
>
>  &ELECTRONS
>
>                  mixing_mode ='local-TF',
>                  mixing_beta =
> 0.4,
>
>  /
>
>  &IONS
>
>                 ion_dynamics = 'bfgs'
> ,
>  /
>
>
> ATOMIC_SPECIES
>     Pt  195.08
> Pt.pw91-n-van.UPF
> ATOMIC_POSITIONS crystal
> Pt       0.540794031   0.322983976   0.495002098
> Pt       0.500777594   0.548429786   0.493029885
> K_POINTS gamma
>
> the input parameters might not very suitable for the calculation of Pt
> dimers itself. But the parameters should be consistent with the previous
> calculation, which is composed of two Pt atoms on certain surface slab
> model.
>
> So could any one give me some suggestions?
>
> Thank you for reading
>
> vega
>
> --
>
> ==================================================================================
> Vega Lew ( weijia liu)
> Graduate student
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
>
> ******************************************************************************************************************
> Email: vegalew at gmail.com
> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
> Nanjing, Jiangsu, China
> ******************************************************************************************************************
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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From quantumdft at gmail.com  Thu Jan  7 06:28:30 2010
From: quantumdft at gmail.com (vega lew)
Date: Thu, 07 Jan 2010 13:28:30 +0800
Subject: [Pw_forum] Error: bfgs history already reset at previous step
In-Reply-To: <c40d64601001062126k4d3ff19p4b6d8d62e1d81e0b@mail.gmail.com>
References: <412f6c681001051941m569e1f0dradb608a7f7b689d@mail.gmail.com>
	<c40d64601001062126k4d3ff19p4b6d8d62e1d81e0b@mail.gmail.com>
Message-ID: <4B4570FE.7080405@gmail.com>

Dear friend,

It might be a bug for QE 4.0.3. I recalculated it in QE 4.1.2. The 
convergence is much better.
thank you for reading
best
vega
On 1/7/2010 13:26, mohnish pandey wrote:
> Dear Vega,
>                    Try reducing "trust_radius_min". I faced the same 
> problem once and I did the same thing and it worked.  Normally this 
> happens near the convergence...
> HAPPY COMPUTING,
> MOHNISH,
>
> On Wed, Jan 6, 2010 at 9:11 AM, vega lew <quantumdft at gmail.com 
> <mailto:quantumdft at gmail.com>> wrote:
>
>     Dear all,
>     I used to calculate the structure and the energy of  Pt dimers
>     (two Pt atoms) in a large supercell. I have tested various
>     structure in triplet, which is most stable state for single Pt atom.
>     But the code report errors after a few bfgs steps like this:
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>          task #         0
>          from bfgs : error #         1
>          bfgs history already reset at previous step
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     I wondering how to deal with this situation.
>     my input files is shown as follows,
>     &CONTROL
>                      calculation = 'relax' ,
>                     restart_mode = 'from_scratch' ,
>                           outdir = '/tmp/' ,
>                           wfcdir = '/tmp/' ,
>                       pseudo_dir = '/home/vega/espresso/pseudo/' ,
>                          disk_io = 'none' ,
>                            nstep = 1000 ,
>      /
>     &SYSTEM
>                            ibrav = 8,
>                        celldm(1) =24.8624,
>                        celldm(2) = 0.8520,
>                        celldm(3) = 1.6964,
>                              nat = 2,
>                             ntyp = 1,
>                            nosym = .true. ,
>                        ecutwfc   =   30,
>                        ecutrho   =  300,
>                      occupations = 'smearing',
>                          degauss = 0.007,
>                             nspin = 2,
>                        multiplicity = 3,
>      /
>     &ELECTRONS
>                      mixing_mode ='local-TF',
>                      mixing_beta = 0.4,
>
>      /
>     &IONS
>                     ion_dynamics = 'bfgs' ,
>      /
>     ATOMIC_SPECIES
>         Pt  195.08     Pt.pw91-n-van.UPF
>     ATOMIC_POSITIONS crystal
>     Pt       0.540794031   0.322983976   0.495002098
>     Pt       0.500777594   0.548429786   0.493029885
>     K_POINTS gamma
>     the input parameters might not very suitable for the calculation
>     of Pt dimers itself. But the parameters should be consistent with
>     the previous calculation, which is composed of two Pt atoms on
>     certain surface slab model.
>     So could any one give me some suggestions?
>     Thank you for reading
>     vega
>
>     -- 
>     ==================================================================================
>     Vega Lew ( weijia liu)
>     Graduate student
>     State Key Laboratory of Materials-oriented Chemical Engineering
>     College of Chemistry and Chemical Engineering
>     Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
>     ******************************************************************************************************************
>     Email: vegalew at gmail.com <mailto:vegalew at gmail.com>
>     Office: Room A705, Technical Innovation Building, Xinmofan Road
>     5#, Nanjing, Jiangsu, China
>     ******************************************************************************************************************
>
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> -- 
> Mohnish Pandey
> Y6927262,4th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR
> 09235721300
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>    

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From madhura at jncasr.ac.in  Thu Jan  7 12:10:56 2010
From: madhura at jncasr.ac.in (Madhura Marathe)
Date: Thu, 7 Jan 2010 16:40:56 +0530 (IST)
Subject: [Pw_forum] ecut dependence of symmetry operations(?)
In-Reply-To: <76F350A4-53AD-4055-BC09-A032EFDC2037@sissa.it>
References: <52024.172.16.1.1.1262665469.squirrel@172.16.1.1>
	<76F350A4-53AD-4055-BC09-A032EFDC2037@sissa.it>
Message-ID: <35556.172.16.1.1.1262862656.squirrel@172.16.1.1>

 Dear Stefano,

 Thanks for your reply. I had not initially realized that discussions in
the forum about symmetry and FFT grid are directly related to its ecut
dependence. I browsed through forum after getting replies, and now have
got some idea about it.

 Sincerely,
 Madhura.


> Madhura: this has been discussed zilliions of times in this forum, and has
> to do with the way symmetry operations are found out by the code. When the
> symmetry group of the system is non-symmorphic, only those fractional
> translations that are commensurate with the FFT grid are actually found.
> This may sound a bit cryptic, and I leave it as such on purpose. You will
> find much more about this issue by browsing the archives of this mailing
> list. Hope this helps - SB
>
> On Jan 5, 2010, at 12:24 PM, Madhura Marathe wrote:
>
>> Dear all,
>>
>> While performing convergence calculations w.r.t energy cut-off for a
>> bulk
>> system, I found that the number of symmetry operations detected by a
>> code
>> is different depending on the value of ecut. This is very surprising
>> because for the same system, the symmetries should not depend on the
>> ecut
>> value.
>>
>> For Ecut = 20, 25, 40, 50 and 55 Ry, the output says -
>> "24 Sym.Ops. (with inversion)";
>> whereas for ecut = 30, 35, 45 and 60 Ry, the output is -
>> "12 Sym.Ops. (no inversion)"
>>
>> I have performed the same calculations using versions 4.0.4 and 4.1 with
>> the same results.
>> The input file is as follows -
>> *****
>> &control
>>    calculation = 'scf'
>>    verbosity = 'high'
>>    restart_mode = 'from_scratch',
>>    prefix = 'RuGGA',
>>    tstress=.true.
>>    tprnfor=.true.
>>    pseudo_dir = '/home/madhura-data/pseudo/',
>>    outdir = '/home/madhura-data/tmp/'
>> /
>> &system
>>    ibrav = 4, celldm(1) = 5.1831, celldm(3) = 1.584,
>>    nat = 2, ntyp = 1,
>>    ecutwfc = 20, ecutrho = 160,                     # ecutrho =
>> 8*ecutwfc
>>    occupations='smearing', smearing='mp',degauss=0.05
>>    nbnd = 20
>> /
>> &electrons
>>    diagonalization = 'david', mixing_mode = 'plain',
>>    mixing_beta = 0.7, conv_thr = 1.0d-12
>> /
>> ATOMIC_SPECIES
>> Ru 101.07 Ru.pbe-n-van.UPF
>> ATOMIC_POSITIONS {crystal}
>> Ru 0.00       0.00       0.00
>> Ru 0.66666667 0.33333333 0.50
>> K_POINTS automatic
>> 8 8 8 0 0 0
>> *****
>>
>> Can anybody explain what is happening? Or do I need to file a bug
>> report?
>> Because except for this problem, energies and stress values seem to be
>> converging.
>>
>> Thanks and regards,
>> Madhura.
>>
>> --
>> Madhura Marathe,
>> PhD student, TSU,
>> JNCASR, Bangalore.
>> India.
>> Phone No: +91-80-22082835
>> _______________________________________________
>> 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
>
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 
Madhura Marathe,
PhD student, TSU,
JNCASR, Bangalore.
India.
Phone No: +91-80-22082835

From nicvok at freenet.de  Thu Jan  7 14:56:15 2010
From: nicvok at freenet.de (Nicki Frank Hinsche)
Date: Thu, 7 Jan 2010 14:56:15 +0100
Subject: [Pw_forum] Number of bands in bands_FS
In-Reply-To: <mailman.1.1262678654.23804.pw_forum@pwscf.org>
References: <mailman.1.1262678654.23804.pw_forum@pwscf.org>
Message-ID: <B0DEB99E-FFDC-4301-9493-4105EE80B682@freenet.de>

Dear all (especially dear Eyvaz Isaev),

why it is not possible to read in more than 8 bands using bands_FS?  
The program bands_FS reads the pre-calculated bandstructure for a  
given k-mesh (kvecs_FS). Lets say I have chosen 18 (everything higher  
than 8) bands for this calculation. Than the program bands_FS  
interrupts in the post process with the following error message:

forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin
Image                           PC        Routine                  
Line        Source
bands_FS.x         0804B894  MAIN__                 327  bands_FS.f90


so I have tried to decrypt the code, but I didn't get inside. Clearly  
it something wrong with the parameter nlines, which changes if nbands  
 > 8 - but I don't get it.

Has anyone an idea what's going wrong?

Thanks a lot...
Nicki


-------------------------------------------------------------
Nicki Frank Hinsche, Dipl. Phys.
Institut f?r Physik - Theoretische Physik,
Martin-Luther-Universit?t Halle-Wittenberg,
Von-Seckendorff-Platz 1, Raum 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525460
-------------------------------------------------------------

From eyvaz_isaev at yahoo.com  Thu Jan  7 15:16:01 2010
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 7 Jan 2010 06:16:01 -0800 (PST)
Subject: [Pw_forum] Number of bands in bands_FS
In-Reply-To: <B0DEB99E-FFDC-4301-9493-4105EE80B682@freenet.de>
Message-ID: <658093.55187.qm@web65705.mail.ac4.yahoo.com>

Dear Niki,

In fact, there is no limitation for bands to read, as far as I remember. Program stops if one tries to read more than the number of KS-bands.

Please send me your output files to see a possible reason.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Thu, 1/7/10, Nicki Frank Hinsche <nicvok at freenet.de> wrote:

> From: Nicki Frank Hinsche <nicvok at freenet.de>
> Subject: [Pw_forum] Number of bands in bands_FS
> To: pw_forum at pwscf.org
> Date: Thursday, January 7, 2010, 4:56 PM
> Dear all (especially dear Eyvaz
> Isaev),
> 
> why it is not possible to read in more than 8 bands using
> bands_FS?? 
> The program bands_FS reads the pre-calculated bandstructure
> for a? 
> given k-mesh (kvecs_FS). Lets say I have chosen 18
> (everything higher? 
> than 8) bands for this calculation. Than the program
> bands_FS? 
> interrupts in the post process with the following error
> message:
> 
> forrtl: severe (59): list-directed I/O syntax error, unit
> 5, file stdin
> Image? ? ? ? ? ? ?
> ? ? ? ? ?
> ???PC? ? ? ?
> Routine? ? ? ? ? ? ?
> ? ? 
> Line? ? ? ? Source
> bands_FS.x? ? ?
> ???0804B894? MAIN__? ? ?
> ? ? ? ? ???327?
> bands_FS.f90
> 
> 
> so I have tried to decrypt the code, but I didn't get
> inside. Clearly? 
> it something wrong with the parameter nlines, which changes
> if nbands? 
>  > 8 - but I don't get it.
> 
> Has anyone an idea what's going wrong?
> 
> Thanks a lot...
> Nicki
> 
> 
> -------------------------------------------------------------
> Nicki Frank Hinsche, Dipl. Phys.
> Institut f?r Physik - Theoretische Physik,
> Martin-Luther-Universit?t Halle-Wittenberg,
> Von-Seckendorff-Platz 1, Raum 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 daijiayu at nudt.edu.cn  Thu Jan  7 18:16:13 2010
From: daijiayu at nudt.edu.cn (Jiayu Dai)
Date: Fri, 08 Jan 2010 01:16:13 +0800
Subject: [Pw_forum] nondegenerate electrons in DFT.
Message-ID: <462884573.27246@nudt.edu.cn>



So, is there the part of xc functional at finite temperature in QE code? 
I want to check the influence of the temperature-dependent xc functional at very
high temperature. If there is not the one, i think we should change this part in
the code.

Furthermore, i think DFT can deal with the system when T/T_F is close to 1, but it
should be failed when T/T_F is much greater than 1. Is it right?

Thanks very much!



>
>Jiayu Dai wrote:
> >
> > Recently, i was dealing with systems with nondegenerate electrons, that is,
when
> > T/T_F > 1 (T_F is the fermi temperature). I read some papers, and somebody
said
> > that the calculation for these system is prohibitive in DFT. I did not know
why
> > they said so. As my understanding, there is no limit in DFT to do with these
> > system. Although electrons are fermi particles, but the fermi distribution
promise
> > the right states of electrons in the calculations.  And i did not find any
> > explanation about this in the textbook of DFT in my hand.
> >
> > As an example, when the temperature is high enough, so that T/T_F is greater
than
> > 1, we can increase the bands window to deal with these cases, i think. Is it
> > correct for my understanding? 
> >
> > Thanks a lot.
> >
> > Jiayu
> >   
> 
> Correct - you would use Fermi-Dirac for the electronic occupations, and 
> include
> enough bands to make sure the the highest bands are almost empty.
> 
> This is the canonical extension to DFT according to Mermin (look at his 
> Phys Rev papers
> from the late 60s) - note that the true xc functional would be 
> temperature-dependent, but
> you would use a 0 temperature one. There might be early work (Singwi ?) 
> 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 
> 
> 




------------------------------
-------------------------------------------
Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
-----------------------------------------

From vero at qi.fcen.uba.ar  Thu Jan  7 20:56:38 2010
From: vero at qi.fcen.uba.ar (=?iso-8859-1?Q?Ver=F3nica_Muriel_S=E1nchez?=)
Date: Thu, 7 Jan 2010 16:56:38 -0300 (ART)
Subject: [Pw_forum] openmpi problem
In-Reply-To: <49090E9F.9070509@chem.wisc.edu>
References: <49090E9F.9070509@chem.wisc.edu>
Message-ID: <54377.190.16.223.7.1262894198.squirrel@webmail.qi.fcen.uba.ar>

Dear all,

My name is Veronica Sanchez, I am doing my PhD at University of Buenos
Aires. I want to install the QE code to run it in parallel on my computer.
To do this I installed the openmpi-1.4 version. I did the ./configure and
the make install inside this directory.
When I try to run with mpirun, I get the following error message:
mpirun: symbol lookup error: mpirun: undefined symbol:
orte_forward_job_control

I didn?t find too much information about this error on the web. If anyone
has an idea to solve this problem it would be a lot of help!

Thanks!

Veronica


From vero at qi.fcen.uba.ar  Thu Jan  7 22:23:43 2010
From: vero at qi.fcen.uba.ar (=?iso-8859-1?Q?Ver=F3nica_Muriel_S=E1nchez?=)
Date: Thu, 7 Jan 2010 18:23:43 -0300 (ART)
Subject: [Pw_forum] [Fwd: openmpi problem]
Message-ID: <55567.190.16.223.7.1262899423.squirrel@webmail.qi.fcen.uba.ar>

Dear all,

I just want to say that I solved my problem installed lam_runtime as root
on my machine.

Regards,
Veronica



---------------------------- Mensaje original ----------------------------
Asunto: openmpi problem
De:     Ver?nica Muriel S?nchez <vero at qi.fcen.uba.ar>
Fecha:  Jue, 7 de Enero de 2010, 4:56 pm
Para:   "PWSCF Forum" <pw_forum at pwscf.org>
--------------------------------------------------------------------------

Dear all,

My name is Veronica Sanchez, I am doing my PhD at University of Buenos
Aires. I want to install the QE code to run it in parallel on my computer.
To do this I installed the openmpi-1.4 version. I did the ./configure and
the make install inside this directory.
When I try to run with mpirun, I get the following error message:
mpirun: symbol lookup error: mpirun: undefined symbol:
orte_forward_job_control

I didn?t find too much information about this error on the web. If anyone
has an idea to solve this problem it would be a lot of help!

Thanks!

Veronica



From ditommas at googlemail.com  Thu Jan  7 22:59:22 2010
From: ditommas at googlemail.com (Devis Di Tommaso)
Date: Thu, 7 Jan 2010 13:59:22 -0800 (PST)
Subject: [Pw_forum] Let's connect on LinkedIn
Message-ID: <2089809054.21873505.1262901562860.JavaMail.app@ech3-cdn13.prod>

LinkedIn
------------



   
I'd like to add you to my professional network on LinkedIn.

- Devis Di Tommaso

Confirm that you know Devis Di Tommaso
https://www.linkedin.com/e/isd/977273650/h39Z4CJA/

Every day, millions of professionals like Devis Di Tommaso use LinkedIn to connect with colleagues, find experts, and explore opportunities.



 
------
(c) 2009, LinkedIn Corporation

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From majdoub at gmail.com  Fri Jan  8 04:51:46 2010
From: majdoub at gmail.com (mohamed sabri majdoub)
Date: Thu, 7 Jan 2010 21:51:46 -0600
Subject: [Pw_forum] How to use plotrho.x to plot 2D graph?
Message-ID: <e7d8db1f1001071951h1e8fa568p27456700f1b62978@mail.gmail.com>

Dear all,

I run a pw.x calculation on my system. I wanted to plot the total potential
profile vs z (length of the system).
I use the post processing tool pp.x and follow the example05 as the
following:
--------------------------------------------------------------------------------------------------------------------------------
 &inputpp
    prefix  = 'GphBN'
    outdir = '/pwscf/pwscftemp'
    filplot = 'totalpotential'
    plot_num= 1
 /
 &plot
    nfile = 1
    filepp(1) = 'totalpotential'
    weight(1) = 1.0
    iflag = 2
    output_format = 2
    fileout = 'GphBN.rho.dat'
    e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,
    e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
    nx=40, ny=40
 /
-------------------------------------------------------------------------------------------
I got 2 files as indicated above "totalpotential" and "GphBN.rho.dat" where
the format of the output is 2 suitable for 2D plot with plotrho.x
However, I do not know how to run plotrho.x since there is no details about
it.
What I found is the example05:
-------------------------------------------------------------------------------------------
GphBN.rho.dat
GphBN.rho.ps
n
0 0.09 6
----------------------------------------------------------------------------------------------
(what does n? 0 0.09 6? stands for)
I tried to run it for my calculation but it is giving error message : too
many input argument.
Does any one have an idea about how to run plotrho.x ?
Or does any one have a suggestion to visualize totalpotentail vs z (2D) with
other formats (except xcrysden).

Thank you in advance for your help.

Mohamed S Majdoub

Mechanical Engineering
University of Houston
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From ouuing at gmail.com  Fri Jan  8 08:00:24 2010
From: ouuing at gmail.com (Hanyu)
Date: Fri, 8 Jan 2010 15:00:24 +0800
Subject: [Pw_forum] =?iso-8859-7?b?bG9nKPkpIGFuZCBuc2NmID8=?=
Message-ID: <dd313c641001072300w210888f8m669b73cd9eaeb59@mail.gmail.com>

dear:
    I want to know how to get  logarithmically averaged characteristic
phonon frequency (?log) using elph with code 4.0.5. since without it,
I can't calculate superconductivity Temperature (Tc).  By the way, I
have another question what is nscf? why do it before to calculate elph
couple.

thanks.

From giannozz at democritos.it  Fri Jan  8 09:25:21 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 08 Jan 2010 09:25:21 +0100
Subject: [Pw_forum] How to use plotrho.x to plot 2D graph?
In-Reply-To: <e7d8db1f1001071951h1e8fa568p27456700f1b62978@mail.gmail.com>
References: <e7d8db1f1001071951h1e8fa568p27456700f1b62978@mail.gmail.com>
Message-ID: <4B46EBF1.6020202@democritos.it>

mohamed sabri majdoub wrote:

> I do not know how to run plotrho.x since there is no details about it.

"path to your executable"/plotrho.x

It will ask what is needed

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

From giannozz at democritos.it  Fri Jan  8 09:27:42 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 08 Jan 2010 09:27:42 +0100
Subject: [Pw_forum] =?iso-8859-7?b?bG9nKPkpIGFuZCBuc2NmID8=?=
In-Reply-To: <dd313c641001072300w210888f8m669b73cd9eaeb59@mail.gmail.com>
References: <dd313c641001072300w210888f8m669b73cd9eaeb59@mail.gmail.com>
Message-ID: <4B46EC7E.4030903@democritos.it>

Hanyu wrote:

> what is nscf? why do it before to calculate elph couple.

nscf = non self-consistent calculation. It is useful (not
strctly needed) to produce a very dense grid of eigenvalues
used in the integration at the Fermi surface

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

From giannozz at democritos.it  Fri Jan  8 09:37:56 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 08 Jan 2010 09:37:56 +0100
Subject: [Pw_forum] nondegenerate electrons in DFT.
In-Reply-To: <462884573.27246@nudt.edu.cn>
References: <462884573.27246@nudt.edu.cn>
Message-ID: <4B46EEE4.30001@democritos.it>

Jiayu Dai wrote:

> So, is there the part of xc functional at finite temperature in QE code? 

no (that is: one can use the Mermin approach, but all available xc
functionals are temperature-independent)

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

From ouuing at gmail.com  Fri Jan  8 09:51:20 2010
From: ouuing at gmail.com (Hanyu)
Date: Fri, 8 Jan 2010 16:51:20 +0800
Subject: [Pw_forum] =?iso-8859-7?b?bG9nKPkpIGFuZCBuc2NmID8=?=
In-Reply-To: <4B46EC7E.4030903@democritos.it>
References: <dd313c641001072300w210888f8m669b73cd9eaeb59@mail.gmail.com>
	<4B46EC7E.4030903@democritos.it>
Message-ID: <dd313c641001080051x61622c67l972f1e17ced19b97@mail.gmail.com>

thank you!

On Fri, Jan 8, 2010 at 4:27 PM, Paolo Giannozzi <giannozz at democritos.it> wrote:
> Hanyu wrote:
>
>> what is nscf? why do it before to calculate elph couple.
>
> nscf = non self-consistent calculation. It is useful (not
> strctly needed) to produce a very dense grid of eigenvalues
> used in the integration at the Fermi surface
>
> 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
>



-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
 Hanyu Liu(???),
 MS.
 State key  Laboratory of Superhard Materials, Jilin University, China
 Email: liuhanyu08 at mails.jlu.edu.cn    ouuing at gmail.com

From daijiayu at nudt.edu.cn  Fri Jan  8 09:49:43 2010
From: daijiayu at nudt.edu.cn (Jiayu Dai)
Date: Fri, 08 Jan 2010 16:49:43 +0800
Subject: [Pw_forum] Finite temperature exchange-correlation
Message-ID: <462940583.01516@nudt.edu.cn>

Dear Users,

Is there any description for the temperature dependent exchange correlation energy
in QE? If no, and if i want to add this part, could i change the generated PPs at
the same time?

Thanks a lot.

Jiayu



From naylin.nll at gmail.com  Fri Jan  8 10:55:34 2010
From: naylin.nll at gmail.com (Nay Lin)
Date: Thu, 7 Jan 2010 21:55:34 -1200
Subject: [Pw_forum] fix the position of a particular atom
Message-ID: <619d39dc1001080155i1eb4a791k1956a269353128c8@mail.gmail.com>

Dear PWscf users and developer,

I am computing the diffusion barrier in simple metal system.
Can I fix the position of a (set of) particular atom during relaxation?
which keyword are related to such input?

Thanks

regards
Nay Lin
Nanyang Technological University
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From nkxirainbow at gmail.com  Fri Jan  8 11:12:48 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Fri, 8 Jan 2010 18:12:48 +0800
Subject: [Pw_forum] fix the position of a particular atom
In-Reply-To: <619d39dc1001080155i1eb4a791k1956a269353128c8@mail.gmail.com>
References: <619d39dc1001080155i1eb4a791k1956a269353128c8@mail.gmail.com>
Message-ID: <21fbc4791001080212y425ca1dep9271a0976fffc1a@mail.gmail.com>

Dear Lin:
You can write the input file as:
"ATOMIC_POSITIONS crystal
    C      0.000000000    0.000000000    0.000000000    0  0  0
    C      0.333330000   -0.333330000    0.000000000    1  1  1"
The last three parameters "0 0 0"  and "1 1 1" is used to fix atom.
You can find detailed information in the espresso/Doc/INPUT_PW.html
file.(searching for "if_pos").
Furthermore, you can fulfill complicated constrain during
relaxation(constraints_HOWTO.pdf for detail).


On Fri, Jan 8, 2010 at 5:55 PM, Nay Lin <naylin.nll at gmail.com> wrote:

> Dear PWscf users and developer,
>
> I am computing the diffusion barrier in simple metal system.
> Can I fix the position of a (set of) particular atom during relaxation?
> which keyword are related to such input?
>
> Thanks
>
> regards
> Nay Lin
>
>
-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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From majdoub at gmail.com  Fri Jan  8 15:07:00 2010
From: majdoub at gmail.com (mohamed sabri majdoub)
Date: Fri, 8 Jan 2010 08:07:00 -0600
Subject: [Pw_forum] How to use plotrho.x to plot 2D graph?
In-Reply-To: <4B46EBF1.6020202@democritos.it>
References: <e7d8db1f1001071951h1e8fa568p27456700f1b62978@mail.gmail.com>
	<4B46EBF1.6020202@democritos.it>
Message-ID: <e7d8db1f1001080607m4e773113pebea96a07957457a@mail.gmail.com>

Thanks a lot Mr Paolo!
It did work.

On Fri, Jan 8, 2010 at 2:25 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> mohamed sabri majdoub wrote:
>
> > I do not know how to run plotrho.x since there is no details about it.
>
> "path to your executable"/plotrho.x
>
> It will ask what is needed
>
> 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
>
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From nnlinh at sissa.it  Fri Jan  8 15:18:13 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Fri, 8 Jan 2010 15:18:13 +0100 (CET)
Subject: [Pw_forum] NEB convergence problem,
	how to clean up extrapolation files?
In-Reply-To: <mailman.1.1262073201.13533.pw_forum@pwscf.org>
References: <mailman.1.1262073201.13533.pw_forum@pwscf.org>
Message-ID: <32980.146.50.7.71.1262960293.squirrel@webmail.sissa.it>

Dear Paul,

> One of my neb calculations failed with the warning message in the out
> file,
> saying:
> "WARNING: scf convergence NOT achieved on image 5
> cleaning-up extrapolation files"

 I do not know if you have fixed your problem in NEB calculation below,
but in my experience, that problem relates to reading from and saving to
output files in "outdir" of previous run. You can rerun as steps:

    - In "outdir", delete all the files and directories.

    - In the running directory, Don't delete the file .path, this is the
file stores running information for restart NEB.

    - In input file, put restart_mode = "restart"

   Submit job again, it should work normally.

-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA
        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 majdoub at gmail.com  Fri Jan  8 19:07:52 2010
From: majdoub at gmail.com (mohamed sabri majdoub)
Date: Fri, 8 Jan 2010 12:07:52 -0600
Subject: [Pw_forum] Total potential in post processing clarifications
Message-ID: <e7d8db1f1001081007j55880d25i41b675f564ca3044@mail.gmail.com>

Dear all,

I was looking into the outputfile from a postprocessing (pp.x) after a pw.x
calculation on my system.
I wanted to extract the total potential quantity and plot it as a function
of the z direction of the supercell.
I did the following:
-----------------------------------------------------------------------------------------------------------------------------------------------
 &inputpp
    prefix  = 'GphBN'
    outdir = '/pwscf/pwscftemp'
    filplot = 'totalpotential'
    plot_num= 1
 /
 &plot
    nfile = 1
    filepp(1) = 'totalpotential'
    weight(1) = 1.0
    iflag = 1
    output_format = 0
    fileout = 'GphBN.gnplot.dat'
    e1(1) =0.0, e1(2)=0.0, e1(3) = 1.0,
    nx=192000
 /
----------------------------------------------------------------------------------------------------------------------------------
If I look at both output files (see below) 'totalpotential' and
'GphBN.gnplot.dat'
I do not understand how is the data to be plotted with gnuplot here in
"GphBN.gnplot.dat" and the full data in "totalpotential" (5 columns) are
related. The one column is it the average in z direction?
I know that with plot_num=1 by default the potential will be spin-averaged.
Another question is how the different potentials are different (plot_num= 1
total potential V_bare+V_H + V_xc ,plot_num=2  local ionic potential,
plot_num=12  the electric field potential).
Is V_bare = local ionic potential?
How is total potential V_bare+V_H + V_xc different from the electric field
potential?
I am interested in the total electric potential in calculations in the
presence and absence of electric field ( I am using the following in the
presence of electric filed edir = 3, eamp = 0.002, emaxpos = 0.9, eopreg =
0.2).
--------------------------------------------------------'totalpotential'-------------------------------------------------------------------------------
 ....
  70       4.259910804   12.294970759   11.227963295    3
  71       4.259926581    9.836214493   11.228072662    3
  72       4.259945285    7.377529247   11.228086126    3
  3.414200399E-01  3.420898384E-01  3.407294802E-01  3.408112774E-01
3.440581509E-01
  3.426524057E-01  3.428140929E-01  3.430148273E-01  3.423283018E-01
3.427130176E-01
  3.424372740E-01  3.422680372E-01  3.424230455E-01  3.423317492E-01
3.424503787E-01
  3.440523869E-01  3.444034467E-01  3.426318868E-01  3.418313371E-01
3.417314821E-01
  3.402036275E-01  3.421053762E-01  3.428673392E-01  3.412681868E-01
3.430908304E-01
  3.451312379E-01  3.428283840E-01  3.407963012E-01  3.426074688E-01
3.411862881E-01
  3.406467775E-01  3.431715737E-01  3.423139233E-01  3.434398025E-01
3.437502074E-01
  3.413280121E-01  3.414236222E-01  3.415523176E-01  3.416949249E-01
3.418094612E-01
  3.400160354E-01  3.427372898E-01  3.437505769E-01  3.422600449E-01
3.432866496E-01
  3.424645845E-01  3.425612921E-01  3.426129353E-01  3.423221876E-01
3.422905900E-01
  3.424888641E-01  3.421932866E-01  3.432029730E-01  3.445438145E-01
3.436578067E-01
  3.419195525E-01  3.420264752E-01  3.408357709E-01  3.407459436E-01
3.430922865E-01
  3.418709756E-01  3.417480974E-01  3.445203812E-01  3.444852323E-01
3.412360133E-01
  3.416179364E-01  3.424506322E-01  3.402039636E-01  3.421459303E-01
3.429597013E-01
  3.424540319E-01  3.441822843E-01  3.424522846E-01  3.410774814E-01
3.416922807E-01
  3.420352601E-01  3.417748242E-01  3.426931375E-01  3.421410511E-01
3.412679377E-01
...

------------------------------------------------------'GphBN.gnplot.dat'------------------------------------

        0.0000000000        0.3412975272
        0.0000052084        0.3412976427
        0.0000104167        0.3412977582
        0.0000156251        0.3412978738
        0.0000208334        0.3412979893
        0.0000260418        0.3412981049
        0.0000312502        0.3412982205
        0.0000364585        0.3412983361
        0.0000416669        0.3412984517
        0.0000468752        0.3412985673
        0.0000520836        0.3412986829
        0.0000572920        0.3412987985
        0.0000625003        0.3412989142
        0.0000677087        0.3412990298
        0.0000729170        0.3412991455
        0.0000781254        0.3412992612
.....


-------------------------------------------------------------------------------------------------------------------


If you have more clarifications I would be very thankful.
Thank you for your help.

Regards,
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From giannozz at democritos.it  Fri Jan  8 19:20:24 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 08 Jan 2010 19:20:24 +0100
Subject: [Pw_forum] Total potential in post processing clarifications
In-Reply-To: <e7d8db1f1001081007j55880d25i41b675f564ca3044@mail.gmail.com>
References: <e7d8db1f1001081007j55880d25i41b675f564ca3044@mail.gmail.com>
Message-ID: <4B477768.8010603@democritos.it>

mohamed sabri majdoub wrote:

>     filplot = 'totalpotential'

this is an internal file, used to save intermediate data.
NO need to look  inside it

>     fileout = 'GphBN.gnplot.dat'

this contains data ready for plotting with gnuplot.
Look at the plot, not at the data

>     nx=192000

way too many points: a few hundreds should be enough

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

From majdoub at gmail.com  Fri Jan  8 22:50:42 2010
From: majdoub at gmail.com (mohamed sabri majdoub)
Date: Fri, 8 Jan 2010 15:50:42 -0600
Subject: [Pw_forum] Total potential in post processing clarifications
In-Reply-To: <4B477768.8010603@democritos.it>
References: <e7d8db1f1001081007j55880d25i41b675f564ca3044@mail.gmail.com>
	<4B477768.8010603@democritos.it>
Message-ID: <e7d8db1f1001081350x65f2c14etbffc13e115c57c62@mail.gmail.com>

Thanks a lot Mr Paolo for your quick response.
Do you have an idea about  the other questions. Mainly, the differences
between the potentials specified by plot_num.

Thanks again!

On Fri, Jan 8, 2010 at 12:20 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> mohamed sabri majdoub wrote:
>
> >     filplot = 'totalpotential'
>
> this is an internal file, used to save intermediate data.
> NO need to look  inside it
>
> >     fileout = 'GphBN.gnplot.dat'
>
> this contains data ready for plotting with gnuplot.
> Look at the plot, not at the data
>
> >     nx=192000
>
> way too many points: a few hundreds should be enough
>
> 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
>
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From jcwu.suda at hotmail.com  Sat Jan  9 07:18:19 2010
From: jcwu.suda at hotmail.com (wujianchun)
Date: Sat, 9 Jan 2010 14:18:19 +0800
Subject: [Pw_forum] negative PDOS is reasonable?
Message-ID: <COL111-W8E2ECEECD9FEF8E0A79ECE96F0@phx.gbl>


Dear,

 

I've done the DOS and PDOS calculations of a semiconductor system.

 

I find the pdos of some atoms is negative in the some energy range and the corresponding total DOS is Zero or positive.

 

My system is not spin polarized.

 

I want to know if this result is reasonable.

 

If not, which parameter needs to adjust?

 

Thanks in advance!

 

regards

Jianchun Wu

 

Department of physics

Soochow University,China

215006

 

Below is an example of my input file and output file.

*****************************************

for SCF calculation:

*******************************************

&CONTROL
             title = 'Cd',
       calculation = 'scf',
            prefix = '1.pw',
            outdir = './Cd',           ! Need to create this directory
        wf_collect = .true.,                          
      restart_mode = 'from_scratch',                 
       max_seconds = 259000,                           
    etot_conv_thr = 1.0D-4,
    forc_conv_thr = 1.0D-3,
  /
  &SYSTEM
              ibrav=1,                                 !FCC cubic
                  a=11.83452,                          
               nat = 64,
              ntyp = 3,
           ecutwfc = 30.0,
           ecutrho = 300.0,
      occupations  = 'smearing' ,
           degauss = 0.03,
          smearing = 'marzari-vanderbilt',
  !Spin Polarization stuff
              nspin=1,
  !If nspin=2, set ONE of these
  !tot_magnetization=1,
  !starting_magnetization(1)=1.0,starting_magnetization(2)=1.0,...starting_magnetization(ntype)=1.0,
  /
  &ELECTRONS
   electron_maxstep = 200,
       startingpot = 'atomic' ,
       startingwfc = 'atomic' ,
       conv_thr    = 1.D-6,
  /
  &IONS
      ion_dynamics = "bfgs",
      pot_extrapolation = "second_order",
      wfc_extrapolation = "second_order",
      trust_radius_min = 1.D-4, 
  /
......

*************************************************

for NSCF calculation

*************************************************

......

  &CONTROL
             title = 'Cd',
       calculation = 'nscf',
            prefix = '1.pw',
            outdir = './Cd',            ! Need to create this directory
          restart_mode = 'from_scratch',               
       max_seconds = 259000,                           
 /
 &SYSTEM
              ibrav=1,                                 !FCC cubic
                  a=11.83452,                          
               nat = 64,
              ntyp = 3,
           ecutwfc = 30.0,
           ecutrho = 300.0,
      occupations='tetrahedra',
      !   tot_charge = -2,
  !Spin Polarization stuff
              nspin=1,
 /
 &electrons
    conv_thr = 1.0e-6
    mixing_beta = 0.7 
 /
  ATOMIC_SPECIES
.........

***********************************

for dos calculation

***********************************

.........

 &inputpp
            prefix = '1.pw',
            outdir = './Cd',  
    fildos='Cd.dos',
    Emin=1.0, Emax=15.0, DeltaE=0.1
 /

************************

for PDOS calculation.

*************************

 &inputpp
            prefix = '1.pw',
            outdir = './Cd', 
    Emin=1.0, Emax=15.0, DeltaE=0.1
    ngauss=1, degauss=0.03
 /

 

output file:

***************************

DOS

***************************

 4.000  0.6990E+02  0.1565E+03
  4.100  0.6343E+02  0.1628E+03
  4.200  0.8579E+02  0.1714E+03
  4.300  0.5628E+02  0.1770E+03
  4.400  0.4605E+02  0.1816E+03
  4.500  0.3861E+02  0.1855E+03
  4.600  0.3552E+02  0.1890E+03
  4.700  0.1815E+02  0.1909E+03
  4.800  0.2490E+02  0.1933E+03
  4.900  0.0000E+00  0.1933E+03
  5.000  0.0000E+00  0.1933E+03
  5.100  0.0000E+00  0.1933E+03
  5.200  0.0000E+00  0.1933E+03
  5.300  0.0000E+00  0.1933E+03
  5.400  0.0000E+00  0.1933E+03
  5.500  0.0000E+00  0.1933E+03
  5.600  0.0000E+00  0.1933E+03
*************************

PDOS

*************************

  4.000  0.181E-01  0.181E-01
  4.100  0.146E-01  0.146E-01
  4.200  0.114E-01  0.114E-01
  4.300  0.867E-02  0.867E-02
  4.400  0.640E-02  0.640E-02
  4.500  0.451E-02  0.451E-02
  4.600  0.292E-02  0.292E-02
  4.700  0.164E-02  0.164E-02
  4.800  0.702E-03  0.702E-03
  4.900  0.118E-03  0.118E-03
  5.000 -0.168E-03 -0.168E-03
  5.100 -0.255E-03 -0.255E-03
  5.200 -0.238E-03 -0.238E-03
  5.300 -0.171E-03 -0.171E-03
  5.400 -0.579E-04 -0.579E-04
  5.500  0.125E-03  0.125E-03
  5.600  0.388E-03  0.388E-03
  5.700  0.698E-03  0.698E-03
  5.800  0.986E-03  0.986E-03
  5.900  0.121E-02  0.121E-02
  6.000  0.140E-02  0.140E-02
  6.100  0.167E-02  0.167E-02
  6.200  0.217E-02  0.217E-02

 
 		 	   		  
_________________________________________________________________
?????????????????msn?????
http://ditu.live.com/?form=TL&swm=1
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From daijiayu at nudt.edu.cn  Sat Jan  9 09:22:15 2010
From: daijiayu at nudt.edu.cn (Jiayu Dai)
Date: Sat, 09 Jan 2010 16:22:15 +0800
Subject: [Pw_forum] negative PDOS is reasonable?
Message-ID: <463025335.26433@nudt.edu.cn>

You were using different ngauss to calculate the DOS and PDOS. I suggest you use
ngauss=0 for PDOS calculation.


Jiayu

>***********************************

>for dos calculation

>***********************************

........

 >&inputpp
 >           prefix = '1.pw',
  >          outdir = './Cd',  
  >  fildos='Cd.dos',
  >  Emin=1.0, Emax=15.0, DeltaE=0.1
> /

>************************

>for PDOS calculation.

>*************************

 >&inputpp
 >           prefix = '1.pw',
 >>           outdir = './Cd', 
 >   Emin=1.0, Emax=15.0, DeltaE=0.1
 >   ngauss=1, degauss=0.03
>/



From giannozz at democritos.it  Sat Jan  9 10:07:17 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sat, 9 Jan 2010 10:07:17 +0100
Subject: [Pw_forum] Total potential in post processing clarifications
In-Reply-To: <e7d8db1f1001081007j55880d25i41b675f564ca3044@mail.gmail.com>
References: <e7d8db1f1001081007j55880d25i41b675f564ca3044@mail.gmail.com>
Message-ID: <5188528B-2AB1-477F-8236-5AD414E5FCE7@democritos.it>


On Jan 8, 2010, at 19:07 , mohamed sabri majdoub wrote:

> Is V_bare = local ionic potential?

yes, and option plot_num=12 plots only the external
sawtooth potential

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 kazempoor2000 at yahoo.com  Sat Jan  9 10:59:11 2010
From: kazempoor2000 at yahoo.com (ali kazempour)
Date: Sat, 9 Jan 2010 01:59:11 -0800 (PST)
Subject: [Pw_forum] pbe0-lattice parameter
Message-ID: <324141.88885.qm@web113618.mail.gq1.yahoo.com>



 Dear All
I want to switch from PBE calculation  to PBE0 functional . I don't know in addition to optimization of NQs , should I reoptimaize all of the parameter like number of kpoints, and ecut and the lattice parameter or  the perviuos values is enough?
thanks a lot
Ali Kazempour





Fritz-Haber-Institut              fax   : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German



      
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From majdoub at gmail.com  Sat Jan  9 17:00:54 2010
From: majdoub at gmail.com (mohamed sabri majdoub)
Date: Sat, 9 Jan 2010 10:00:54 -0600
Subject: [Pw_forum] Total potential in post processing clarifications
In-Reply-To: <5188528B-2AB1-477F-8236-5AD414E5FCE7@democritos.it>
References: <e7d8db1f1001081007j55880d25i41b675f564ca3044@mail.gmail.com>
	<5188528B-2AB1-477F-8236-5AD414E5FCE7@democritos.it>
Message-ID: <e7d8db1f1001090800i19b2e785ia4e62a733f76aa9d@mail.gmail.com>

Thank you for your clarification.

Regards,

On Sat, Jan 9, 2010 at 3:07 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Jan 8, 2010, at 19:07 , mohamed sabri majdoub wrote:
>
> > Is V_bare = local ionic potential?
>
> yes, and option plot_num=12 plots only the external
> sawtooth potential
>
> 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
>
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From jwan at phy.cuhk.edu.hk  Mon Jan 11 05:20:52 2010
From: jwan at phy.cuhk.edu.hk (Jones Tsz-Kai Wan)
Date: Mon, 11 Jan 2010 12:20:52 +0800
Subject: [Pw_forum] Charge and spin densities on radial grid given by PAW
	calculations
Message-ID: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>

Dear PWSCF users,

I am working on hyperfine tensor and I need very precise description
of charge and spin densities using PAW method. I suppose such
densities are first calculated using radial grid in the code. However,
the charge and spin densities are only given on the regular grid, but
not on the radial grid. Does anyone know how I can obtain the
charge/spin density on radial grid?

Regards,

Jones

From vitruss at gmail.com  Mon Jan 11 07:16:43 2010
From: vitruss at gmail.com (Vit)
Date: Mon, 11 Jan 2010 12:16:43 +0600
Subject: [Pw_forum] Fermi level determination
Message-ID: <op.u6cud5v0ijpzuf@arch.che.intra.net>

Dear all,
I'm running calculation of Mo2S3 layers and need to determine Fermi level.  
I'm running DOS calculation and there is no info about Fermi level in  
dos.out file. What should I do?
In file is attached.
With best regards,
Koroteev Victor
PhD student NIIC
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From physik.shyam at gmail.com  Mon Jan 11 09:03:32 2010
From: physik.shyam at gmail.com (Shyam Khambholja)
Date: Mon, 11 Jan 2010 13:33:32 +0530
Subject: [Pw_forum] about temperature effect
Message-ID: <9b382fa71001110003o191d63b8iad1ad3680d72e702@mail.gmail.com>

Dear all,
            I am trying to work out pressure-volume relation for metallic
alloys at higher temperatures to find out thermodynamic properties like
thermal expansion etc..

            How to include effect of temperature in scf calculation.

            Thanks in advance.



-- 
Shyam G Khambholja
Reseach student,
Depratment of Physics,
Sardar Patel University
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From sclauzer at sissa.it  Mon Jan 11 09:56:58 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 11 Jan 2010 09:56:58 +0100
Subject: [Pw_forum] Fermi level determination
In-Reply-To: <op.u6cud5v0ijpzuf@arch.che.intra.net>
References: <op.u6cud5v0ijpzuf@arch.che.intra.net>
Message-ID: <4B4AE7DA.1040709@sissa.it>


Vit wrote:
> Dear all,
> I'm running calculation of Mo2S3 layers and need to determine Fermi 
> level. I'm running DOS calculation and there is no info about Fermi 
> level in dos.out file. What should I do? 

Use the Fermi energies reported at the end of the scf or nscf PWscf calculation you 
performed before running dos.x. If your calculations are converged w.r.t. to k-point 
sampling, scf and nscf values of E_F should reasonably agree with each other.

GS

> In file is attached.
> With best regards,
> Koroteev Victor 
> PhD student NIIC
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> 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  Mon Jan 11 10:09:47 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 11 Jan 2010 10:09:47 +0100
Subject: [Pw_forum] Finite temperature exchange-correlation
In-Reply-To: <462940583.01516@nudt.edu.cn>
References: <462940583.01516@nudt.edu.cn>
Message-ID: <4B4AEADB.9080000@sissa.it>


Jiayu Dai wrote:
> Dear Users,
> 
> Is there any description for the temperature dependent exchange correlation energy
> in QE? 

I don't think there is any implementation of such thing in QE at the moment (neither I've 
heard of any projects which aims at including it soon).


> If no, and if i want to add this part, could i change the generated PPs at
> the same time?

In principle I think that you SHOULD (not could...), but this would require to generate a 
separate PP for any temperature or range of temperatures. I don't know if anyone tried 
such solution, maybe people simply resort to use PPs built at 0K. Anyway I suggest you to 
read all the relevant literature before starting to implement this feature (if you really 
need it...).


Regards


GS

> 
> Thanks a lot.
> 
> Jiayu
> 
> 
> _______________________________________________
> 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 vitruss at gmail.com  Mon Jan 11 10:19:16 2010
From: vitruss at gmail.com (Vit)
Date: Mon, 11 Jan 2010 15:19:16 +0600
Subject: [Pw_forum] Fermi level determination
In-Reply-To: <4B4AE7DA.1040709@sissa.it>
References: <op.u6cud5v0ijpzuf@arch.che.intra.net> <4B4AE7DA.1040709@sissa.it>
Message-ID: <op.u6c2uewjijpzuf@arch.che.intra.net>

As I've mentioned above there is no Fermi energies information in  
*.scf.out and *.dos.out (nscf calculation).
Are there any other way? Or any other suggestions?
Here is the end of scf.out file to be sure.

	k =-0.0821-0.1560-0.0775 ( 2356 PWs) bands (ev):

	 -3.0847 -3.0847 -2.6903 -2.6903 -2.3638 -2.3638 3.4750 3.4750
	 3.9668 3.9668 4.8754 4.8754 5.6593 5.6593 6.0363 6.0363
	 6.6648 6.6648 6.8761 6.8761 7.0072 7.0072 7.4343 7.4343
	 8.1220 8.1220 9.0760 9.0760 11.3965 11.3965

	! total energy = -240.51977828 Ry
	 Harris-Foulkes estimate = -240.51977829 Ry
	 estimated scf accuracy < 9.1E-09 Ry

	 The total energy is the sum of the following terms:

	 one-electron contribution = 51.57190027 Ry
	 hartree contribution = 17.06985894 Ry
	 xc contribution = -102.98259683 Ry
	 ewald contribution = -206.17894067 Ry

	 convergence has been achieved in 30 iterations

	 Writing output data file Mo2S3.save

	 PWSCF : 6h45m CPU time, 7h21m wall time

With best wishes,
Koroteev Victor
PhD student, NIIC



>
> Vit wrote:
>> Dear all,
>> I'm running calculation of Mo2S3 layers and need to determine Fermi
>> level. I'm running DOS calculation and there is no info about Fermi
>> level in dos.out file. What should I do?
>
> Use the Fermi energies reported at the end of the scf or nscf PWscf  
> calculation you
> performed before running dos.x. If your calculations are converged  
> w.r.t. to k-point
> sampling, scf and nscf values of E_F should reasonably agree with each  
> other.
>
> GS
>
>> In file is attached.
>> With best regards,
>> Koroteev Victor
>> PhD student NIIC
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 

From giannozz at democritos.it  Mon Jan 11 10:33:54 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jan 2010 10:33:54 +0100
Subject: [Pw_forum] Fermi level determination
In-Reply-To: <op.u6c2uewjijpzuf@arch.che.intra.net>
References: <op.u6cud5v0ijpzuf@arch.che.intra.net> <4B4AE7DA.1040709@sissa.it>
	<op.u6c2uewjijpzuf@arch.che.intra.net>
Message-ID: <4B4AF082.60600@democritos.it>

Vit wrote:

> As I've mentioned above there is no Fermi energies information in  
> *.scf.out and *.dos.out (nscf calculation).

if you treat your system as an insulator, there isn't, but if
you treat it as a metal, it will be calculated and printed

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

From sclauzer at sissa.it  Mon Jan 11 10:34:35 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 11 Jan 2010 10:34:35 +0100
Subject: [Pw_forum] Fermi level determination
In-Reply-To: <op.u6c2uewjijpzuf@arch.che.intra.net>
References: <op.u6cud5v0ijpzuf@arch.che.intra.net> <4B4AE7DA.1040709@sissa.it>
	<op.u6c2uewjijpzuf@arch.che.intra.net>
Message-ID: <4B4AF0AB.1070307@sissa.it>



If you are treating your system as an insulator (i.e. no smearing), there will be no Fermi 
energy, of course.
If you need to find the band gap you should look at the DOS and its integral: the energy 
at which the integral equals the number of valence electrons corresponds to the highest 
occupied state (top of the valence band).
In order to see the conduction band in your DOS you may need to increase the value of nbnd 
from its default (nelec/2 for insulators).

HTH

GS

Vit wrote:
> As I've mentioned above there is no Fermi energies information in  
> *.scf.out and *.dos.out (nscf calculation).
> Are there any other way? Or any other suggestions?
> Here is the end of scf.out file to be sure.
> 
> 	k =-0.0821-0.1560-0.0775 ( 2356 PWs) bands (ev):
> 
> 	 -3.0847 -3.0847 -2.6903 -2.6903 -2.3638 -2.3638 3.4750 3.4750
> 	 3.9668 3.9668 4.8754 4.8754 5.6593 5.6593 6.0363 6.0363
> 	 6.6648 6.6648 6.8761 6.8761 7.0072 7.0072 7.4343 7.4343
> 	 8.1220 8.1220 9.0760 9.0760 11.3965 11.3965
> 
> 	! total energy = -240.51977828 Ry
> 	 Harris-Foulkes estimate = -240.51977829 Ry
> 	 estimated scf accuracy < 9.1E-09 Ry
> 
> 	 The total energy is the sum of the following terms:
> 
> 	 one-electron contribution = 51.57190027 Ry
> 	 hartree contribution = 17.06985894 Ry
> 	 xc contribution = -102.98259683 Ry
> 	 ewald contribution = -206.17894067 Ry
> 
> 	 convergence has been achieved in 30 iterations
> 
> 	 Writing output data file Mo2S3.save
> 
> 	 PWSCF : 6h45m CPU time, 7h21m wall time
> 
> With best wishes,
> Koroteev Victor
> PhD student, NIIC
> 
> 
> 
>> Vit wrote:
>>> Dear all,
>>> I'm running calculation of Mo2S3 layers and need to determine Fermi
>>> level. I'm running DOS calculation and there is no info about Fermi
>>> level in dos.out file. What should I do?
>> Use the Fermi energies reported at the end of the scf or nscf PWscf  
>> calculation you
>> performed before running dos.x. If your calculations are converged  
>> w.r.t. to k-point
>> sampling, scf and nscf values of E_F should reasonably agree with each  
>> other.
>>
>> GS
>>
>>> In file is attached.
>>> With best regards,
>>> Koroteev Victor
>>> PhD student NIIC
>>>
>>>
>>> ------------------------------------------------------------------------
>>>
>>> _______________________________________________
>>> 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  Mon Jan 11 10:34:41 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jan 2010 10:34:41 +0100
Subject: [Pw_forum] about temperature effect
In-Reply-To: <9b382fa71001110003o191d63b8iad1ad3680d72e702@mail.gmail.com>
References: <9b382fa71001110003o191d63b8iad1ad3680d72e702@mail.gmail.com>
Message-ID: <4B4AF0B1.9050901@democritos.it>

Shyam Khambholja wrote:

>             I am trying to work out pressure-volume relation for 
> metallic alloys at higher temperatures to find out thermodynamic 
> properties like thermal expansion etc..
>    
>             How to include effect of temperature in scf calculation.

quasi-harmonic approximation
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From paulatto at sissa.it  Mon Jan 11 10:52:07 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Mon, 11 Jan 2010 10:52:07 +0100
Subject: [Pw_forum] Charge and spin densities on radial grid given by
 PAW calculations
In-Reply-To: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>
References: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>
Message-ID: <op.u6c4c5f2a8x26q@vanoxite.impmc.jussieu.fr>

On Mon, 11 Jan 2010 05:20:52 +0100, Jones Tsz-Kai Wan  
<jwan at phy.cuhk.edu.hk> wrote:

> Dear PWSCF users,
>
> I am working on hyperfine tensor and I need very precise description
> of charge and spin densities using PAW method. I suppose such
> densities are first calculated using radial grid in the code. However,
> the charge and spin densities are only given on the regular grid, but
> not on the radial grid. Does anyone know how I can obtain the
> charge/spin density on radial grid?


Dear Jones,
the PAW method does actually compute the one-center charges on radial  
grids, but our implementation does not store it longer than necessary;  
i.e. it is discarded right after computing the one-center contributions to  
total energy. Nevertheless, you can alway reconstruct it from the "becsum"  
terms:
  becsum_ij = \sum_n f_n <psi_n|beta_i><beta_j|psi_n> .
They are always stored and saved to file at the end of calculation.

You can find a prototype function that computes the all-electron valence  
charge density on the real-space grid in recent enough (maybe only CVS)  
versions of QE. Have a look at file PP/paw_postproc.f90 and at how it's  
called in PP/punchplot.f90

best regards


-- 
Lorenzo Paulatto

*** Note: my affiliation has changed! please send future
correspondence to:  ***

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  Mon Jan 11 11:00:13 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jan 2010 11:00:13 +0100
Subject: [Pw_forum] Charge and spin densities on radial grid given by
 PAW	calculations
In-Reply-To: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>
References: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>
Message-ID: <4B4AF6AD.5020503@democritos.it>

Jones Tsz-Kai Wan wrote:

> I am working on hyperfine tensor and I need very precise description
> of charge and spin densities using PAW method. I suppose such
> densities are first calculated using radial grid in the code. However,
> the charge and spin densities are only given on the regular grid, but
> not on the radial grid. Does anyone know how I can obtain the
> charge/spin density on radial grid?

I had a related problem some time ago: how to plot PAW charge
density. A quick-and-dirty solution (courtesy of LP) is to use
a very dense FFT grid: see option plot_num=17 of pp.x . This is
not what you need, but you can take inspiration from that part
of code (subroutine "PAW_make_ae_charge")

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

From giannozz at democritos.it  Mon Jan 11 11:03:05 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jan 2010 11:03:05 +0100
Subject: [Pw_forum] pbe0-lattice parameter
In-Reply-To: <324141.88885.qm@web113618.mail.gq1.yahoo.com>
References: <324141.88885.qm@web113618.mail.gq1.yahoo.com>
Message-ID: <4B4AF759.3040409@democritos.it>

ali kazempour wrote:

> I want to switch from PBE calculation  to PBE0 functional . I don't know 
> in addition to optimization of NQs , should I reoptimaize all of the 
> parameter like number of kpoints, and ecut and the lattice parameter or  
> the perviuos values is enough?

hard to say. You may start with the same parameters, optimized the
nq's, then verify afterwards if your results are sufficiently converged

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

From yanaris.garcia at gmail.com  Mon Jan 11 12:50:08 2010
From: yanaris.garcia at gmail.com (Nany)
Date: Mon, 11 Jan 2010 12:50:08 +0100
Subject: [Pw_forum] Ce pseudo generation
Message-ID: <4f2e6e11001110350h4c8e1ff7p9a70f9e43fe76503@mail.gmail.com>

I'm trying to do a Ce pseudopotential.
I followed the steps that Prof Paolo Giannozzi posts in his web (
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pseudo.html),and
with the available information about the lanthanum pseudo (
http://www.quantum-espresso.org/pseudo/1.3/html/La.html) I construct my
inputs(refering to the necessary steps to construct one).
I achieve to do well the step 1 and 2(all electron and logarithmic derivates
calculations, respectively),but in the third step (generation of the pseudo)
I have some problems that i can't recognize.

I put my .in and .out files:

////////////////////////////////////////////////////////////////Ce_ps_third-step.in///////////////////////////////////////////////////////////////////////////////////
&input                                          !This namelist is always
needed
        iswitch = 3,                             !generation of a
pseudopotential

        rlderiv =  2.2,                          !radius (a.u.) at which
"nld" log derivatives are calculated
        eminld  = -4.0,                          !in an energy delimited by
the ranges eminld and emaxld
        emaxld  =  4.0,
        deld    =  0.01d0,                       !a grid with spacing,energy
in Ry
        nld     =  4,                            !the number of logarithmic
derivatives to be calculated:s,p,d and f log derivatives are calculated

        rel     =  1,                            !scalar relativistic
calculation
        zed     =  58.0,                         !Ce atomic number
        config  =  '[Xe] 4f1 5d1 6s2 6p0',       !Ce ground state electronic
configuration
        dft     =  'LDA',                        !Exchange-correlation
functional
 /
 &inputp
        lloc    =  1,                            !Angular momentum of the
local channel.as local potential,the 3d state
     pseudotype =  1,                            !the type of
pseudopotential:norm-conserving, single-projector PP.
  file_pseudopw =  'Ce.nany.UPF',                !The name of the new
pseudo.Due to the name is terminated in UPF,the file is written in UPF
format.
           zval =  4.0,                          !the number of valence
electrons
 /
4      !list of states to be pseudized,with corresponding pseudization
energies and matching radii.In this case, rc=2.5 for s,p,d and f.
4F  4  3  1.00   0.00000000000      2.20000000000     -2.90227850671
5D  5  2  1.00   0.00000000000      2.20000000000     -0.26002898023
6S  6  0  2.00   0.00000000000      2.20000000000     -0.29353256964
6P  6  1  0.00  -0.100000000000     2.00000000000     -0.11873944867


////////////////////////////////////////////////////////////////Ce_ps_third-step.out///////////////////////////////////////////////////////////////////////////////////


Program LD1       v.4.1.2  starts ...
     Today is 11Jan2010 at 12:34:55

     Parallel version (MPI)

     Number of processors in use:       1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_psconfig : error #         1
     rcut or rcutus is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...





Thanks very much and best regard

Yanaris Ortega Garcia
Phd Student
Department of Chemistry-Physics
University of Seville
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From sclauzer at sissa.it  Mon Jan 11 15:04:46 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 11 Jan 2010 15:04:46 +0100
Subject: [Pw_forum] Ce pseudo generation
In-Reply-To: <4f2e6e11001110350h4c8e1ff7p9a70f9e43fe76503@mail.gmail.com>
References: <4f2e6e11001110350h4c8e1ff7p9a70f9e43fe76503@mail.gmail.com>
Message-ID: <4B4B2FFE.20606@sissa.it>



Nany wrote:
> 
> I achieve to do well the step 1 and 2(all electron and logarithmic 
> derivates calculations, respectively),but in the third step (generation 
> of the pseudo) I have some problems that i can't recognize.
> 
> I put my .in and .out files:
> 

> 4      !list of states to be pseudized,with corresponding pseudization 
> energies and matching radii.In this case, rc=2.5 for s,p,d and f.
> 4F  4  3  1.00   0.00000000000      2.20000000000     -2.90227850671
> 5D  5  2  1.00   0.00000000000      2.20000000000     -0.26002898023
> 6S  6  0  2.00   0.00000000000      2.20000000000     -0.29353256964
> 6P  6  1  0.00  -0.100000000000     2.00000000000     -0.11873944867

In the last column you should specify the US cutoff radius, which must be greater than 0, 
obviously (I think that it is not used when generating NC PPs, but the check is performed 
anyway, apparently).
Please have a look at the input file examples in atomic_doc/ folder and to the input file 
description of atomic code Doc/INPUT_LD1.txt.

HTH

GS

> Program LD1       v.4.1.2  starts ...
>      Today is 11Jan2010 at 12:34:55
> 
>      Parallel version (MPI)
> 
>      Number of processors in use:       1
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from read_psconfig : error #         1
>      rcut or rcutus is wrong
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> 
> 
> 
> Thanks very much and best regard
> 
> Yanaris Ortega Garcia
> Phd Student
> Department of Chemistry-Physics
> University of Seville
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> 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 jwan at phy.cuhk.edu.hk  Mon Jan 11 18:49:47 2010
From: jwan at phy.cuhk.edu.hk (Jones Tsz-Kai Wan)
Date: Tue, 12 Jan 2010 01:49:47 +0800
Subject: [Pw_forum] Charge and spin densities on radial grid given by
	PAW calculations
In-Reply-To: <op.u6c4c5f2a8x26q@vanoxite.impmc.jussieu.fr>
References: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>
	<op.u6c4c5f2a8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <b1a1e2fe1001110949p6ed9e9dcu49fadfae8f99246e@mail.gmail.com>

Dear Lorenzo,

> Dear Jones,
> the PAW method does actually compute the one-center charges on radial
> grids, but our implementation does not store it longer than necessary;
> i.e. it is discarded right after computing the one-center contributions to
> total energy. Nevertheless, you can alway reconstruct it from the "becsum"
> terms:
> ?becsum_ij = \sum_n f_n <psi_n|beta_i><beta_j|psi_n> .
> They are always stored and saved to file at the end of calculation.

How can I get this file? Is it the '$prefix.paw' in the '$tmp_dir' I suppose?

> You can find a prototype function that computes the all-electron valence
> charge density on the real-space grid in recent enough (maybe only CVS)
> versions of QE. Have a look at file PP/paw_postproc.f90 and at how it's
> called in PP/punchplot.f90

How can I get the CVS version?

Regards,

Jones

From jwan at phy.cuhk.edu.hk  Mon Jan 11 18:54:19 2010
From: jwan at phy.cuhk.edu.hk (Jones Tsz-Kai Wan)
Date: Tue, 12 Jan 2010 01:54:19 +0800
Subject: [Pw_forum] Charge and spin densities on radial grid given by
	PAW calculations
In-Reply-To: <4B4AF6AD.5020503@democritos.it>
References: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>
	<4B4AF6AD.5020503@democritos.it>
Message-ID: <b1a1e2fe1001110954x7b5669f6pb383407f886076ae@mail.gmail.com>

Dear Paolo,

On Mon, Jan 11, 2010 at 6:00 PM, Paolo Giannozzi <giannozz at democritos.it> wrote:
> Jones Tsz-Kai Wan wrote:
>
>> I am working on hyperfine tensor and I need very precise description
>> of charge and spin densities using PAW method. I suppose such
>> densities are first calculated using radial grid in the code. However,
>> the charge and spin densities are only given on the regular grid, but
>> not on the radial grid. Does anyone know how I can obtain the
>> charge/spin density on radial grid?
>
> I had a related problem some time ago: how to plot PAW charge
> density. A quick-and-dirty solution (courtesy of LP) is to use
> a very dense FFT grid: see option plot_num=17 of pp.x . This is
> not what you need, but you can take inspiration from that part
> of code (subroutine "PAW_make_ae_charge")

I actually did the same before but the spin density obtained does not
change much. What is the gird size you used? Also, I can't see
plot_num=17 in my current version (4.1.1). Is is only available in the
CVS version?

Regards,

Jones

From paulatto at sissa.it  Mon Jan 11 19:06:30 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Mon, 11 Jan 2010 19:06:30 +0100
Subject: [Pw_forum] Charge and spin densities on radial grid given by
 PAW calculations
In-Reply-To: <b1a1e2fe1001110954x7b5669f6pb383407f886076ae@mail.gmail.com>
References: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>
	<4B4AF6AD.5020503@democritos.it>
	<b1a1e2fe1001110954x7b5669f6pb383407f886076ae@mail.gmail.com>
Message-ID: <op.u6dq84i0a8x26q@vanoxite.impmc.jussieu.fr>

On Mon, 11 Jan 2010 18:54:19 +0100, Jones Tsz-Kai Wan  
<jwan at phy.cuhk.edu.hk> wrote:
> I actually did the same before but the spin density obtained does not
> change much. What is the gird size you used? Also, I can't see
> plot_num=17 in my current version (4.1.1). Is is only available in the
> CVS version?

I don't remember exactly when it was added, probably 4.2.0. If there exist  
a file named PP/paw_postproc.f90 then it is implemented, otherwise it is  
not. I left it undocumented for a while as it has some some problems (the  
cusp of s wavefunctions on the ions takes a ridiculous cutoff to be  
expanded properly).

I repeat: it takes a huge cutoff to represent the s wavefunctions  
properly, this problem could be worked around but it has not been done  
yet. You could lend a hand if you are interested.

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  Mon Jan 11 19:20:19 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jan 2010 19:20:19 +0100
Subject: [Pw_forum] Charge and spin densities on radial grid given by
 PAW calculations
In-Reply-To: <op.u6dq84i0a8x26q@vanoxite.impmc.jussieu.fr>
References: <b1a1e2fe1001102020s768e6112wf01242813279440@mail.gmail.com>	<4B4AF6AD.5020503@democritos.it>	<b1a1e2fe1001110954x7b5669f6pb383407f886076ae@mail.gmail.com>
	<op.u6dq84i0a8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B4B6BE3.9050607@democritos.it>

Lorenzo Paulatto wrote:

> I don't remember exactly when it was added, probably 4.2.0

"no such file or directory". It is in v.4.1 and later

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

From kirtinandan07 at gmail.com  Tue Jan 12 06:45:27 2010
From: kirtinandan07 at gmail.com (vicky singh)
Date: Tue, 12 Jan 2010 11:15:27 +0530
Subject: [Pw_forum] magnetization
Message-ID: <62568ed71001112145u7fd466eayad5da02619db485c@mail.gmail.com>

hi
when i am changing the the E_cut in the DFT calculation for Ni with GGA
potential sometimes the total magnetization shows a transition and some
times no transition. can any body help me out
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From sclauzer at sissa.it  Tue Jan 12 09:37:38 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Tue, 12 Jan 2010 09:37:38 +0100
Subject: [Pw_forum] magnetization
In-Reply-To: <62568ed71001112145u7fd466eayad5da02619db485c@mail.gmail.com>
References: <62568ed71001112145u7fd466eayad5da02619db485c@mail.gmail.com>
Message-ID: <4B4C34D2.2030402@sissa.it>


Dear user,

    please provide more details about your calculation (input files, relevant part of the 
output,...) and try to clarify better what is your problem (to me it is not clear up to 
now...).

vicky singh wrote:
> hi
> when i am changing the the E_cut in the DFT calculation for Ni with GGA 
> potential sometimes the total magnetization shows a transition and some 
> times no transition. can any body help me out

Before starting to use seriously a pseudopotential you should test convergence of total 
energy (and other physical quantities you may be interested in) with respect to the 
parameters which affect the numerical convergence: one of these parameters is the plane 
waves cutoff for representing the wavefunctions (and the charge density if you're using 
ultrasoft).
I think there are many calculations around about Ni: have you tried to dig in the 
literature and see what might be reasonable values of E_cut, and what should be the 
theoretical magnetization (within the XC approximation you've chosen)?

I wish to remember you that posters in this forum are gently asked to provide their 
affiliation and in general using some kind of signature at the end of an email it is not a 
bad idea.


GS

> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> 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 yanaris.garcia at gmail.com  Tue Jan 12 15:29:51 2010
From: yanaris.garcia at gmail.com (Nany)
Date: Tue, 12 Jan 2010 15:29:51 +0100
Subject: [Pw_forum] Ce pseudo generation
In-Reply-To: <4f2e6e11001110350h4c8e1ff7p9a70f9e43fe76503@mail.gmail.com>
References: <4f2e6e11001110350h4c8e1ff7p9a70f9e43fe76503@mail.gmail.com>
Message-ID: <4f2e6e11001120629w68d716c3xf53fd076d8548ae9@mail.gmail.com>

I corrected my input,but even i have some problems
I want to generate a norm-conserving Ce pseudo with 12 valence electrons.
My in input files is:


&input                                          !This namelist is always
needed
        iswitch = 3,                             !generation of a
pseudopotential

        rlderiv =  2.2,                          !radius (a.u.) at which
"nld" log derivatives are calculated
        eminld  = -4.0,                          !in an energy delimited by
the ranges eminld and emaxld
        emaxld  =  4.0,
        deld    =  0.01d0,                       !a grid with spacing,energy
in Ry
        nld     =  4,                            !the number of logarithmic
derivatives to be calculated:s,p,d and f log derivatives are calculated

        rel     =  1,                            !scalar relativistic
calculation
        zed     =  58.0,                         !Ce atomic number
        config  =  '[Xe] 4f1 5d1 6s2',           !Ce ground state electronic
configuration
        dft     =  'LDA',                        !Exchange-correlation
functional
        prefix  =  'test2'
 /
 &inputp
        lloc    =  0,                            !Angular momentum of the
local channel.
     pseudotype =  2,                            !the type of
pseudopotential:multiple-projector PP in separable form
  file_pseudopw =  'Ce.nany.UPF',                !The name of the new
pseudo.Due to the name is terminated in UPF,the file is written in UPF
format.
           zval =12.0,                           !the number of valence
electrons
 /
5      !list of states to be pseudized,with corresponding pseudization
energies and matching radii.
4F  4  3  1.00   0.00000000000      2.20000000000     2.20000000000
5S  1  0  2.00   0.00000000000      2.20000000000     2.20000000000
5D  3  2  1.00   0.00000000000      2.20000000000     2.20000000000
5P  2  1  6.00   0.00000000000      2.00000000000     2.00000000000
6S  1  0  2.00   0.00000000000      2.20000000000     2.20000000000

The problem in the output file is:

  ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.18874

       WARNING! Expected number of nodes:   0=     4-  3-  1, number of
nodes found:  1.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)


       WARNING! Expected number of nodes:   0=     2-  1-  1, number of
nodes found:  1.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)


       WARNING! Expected number of nodes:   0=     3-  2-  1, number of
nodes found:  1.
       Setting wfc to zero for this iteration.
       (This warning will only be printed once per wavefunction)


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from run_pseudo : error #         1
     Errors in PS-KS equation
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


Which is the problem?

Thanks very much

Yanaris Ortega Garcia
Phd Student
Department of Chemistry-Physics
University of Seville
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From sclauzer at sissa.it  Tue Jan 12 16:51:40 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Tue, 12 Jan 2010 16:51:40 +0100
Subject: [Pw_forum] Ce pseudo generation
In-Reply-To: <4f2e6e11001120629w68d716c3xf53fd076d8548ae9@mail.gmail.com>
References: <4f2e6e11001110350h4c8e1ff7p9a70f9e43fe76503@mail.gmail.com>
	<4f2e6e11001120629w68d716c3xf53fd076d8548ae9@mail.gmail.com>
Message-ID: <4B4C9A8C.9090002@sissa.it>

Nany wrote:
> I corrected my input,but even i have some problems
> I want to generate a norm-conserving Ce pseudo with 12 valence electrons.

That's not an easy task! Being successful in generating a new good pseudo-potential is 
non-trivial in general. Furthermore this element you want to treat within DFT poses some 
problems on the reliability of the commonly used XC functionals for systems with very 
localized electrons (such as 4f). I hope you are aware of such problems. That said, I 
remember that few months ago a research group generated PAW PPs for all the lanthanides 
series, so you might want to dig into the forum archives and ask them a PAW dataset for 
Ce. Other people who worked with Ce recently might be in the group of Stefano Fabris 
(Democritos at Elettra).

GS

> 
> 
>        WARNING! Expected number of nodes:   0=     3-  2-  1, number of 
> nodes found:  1.
>        Setting wfc to zero for this iteration.
>        (This warning will only be printed once per wavefunction)
> 
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from run_pseudo : error #         1
>      Errors in PS-KS equation
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> Which is the problem?
> 
> Thanks very much
> 
> Yanaris Ortega Garcia
> Phd Student
> Department of Chemistry-Physics
> University of Seville
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> 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 quantumdft at gmail.com  Wed Jan 13 06:41:23 2010
From: quantumdft at gmail.com (vega lew)
Date: Wed, 13 Jan 2010 13:41:23 +0800
Subject: [Pw_forum] Something strange in the calculation with the spin=2 and
	multiplicity=1
Message-ID: <4B4D5D03.4050303@gmail.com>

Dear all

I have compare the results of two calculation for singlet state with or 
without the option 'spin=2, multiplicity=1'.

I used to think the calculation with the option 'spin=1' by default was 
the singlet state of the system and the calculation with the option 
'spin=2, multiplicity=1' was also the same calculation for the singlet 
state as the default setting.

But comparing the results given by the two calculation with or without 
the option 'spin=2, multiplicity=1', we find the calculated energy is a 
little different. Calculation for singlet state with 'spin=2, 
multiplicity=1' reported the energy was -88.6587995084 Ry. On the 
contrast, the calculation without the 'spin=2, multiplicity=1' reported 
that the energy was  -88.6595028258 Ry.
By the way, the threshold for the scf or relax calculation is setting as 
default value of QE 4.1.2
I wondering whether the both energy is reasonable for the singlet? Why 
the turn out to be different?

thank you for reading.

best

vega
-- 

==================================================================================
Vega Lew ( weijia liu)
Graduate students
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
***********************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, 
Nanjing, Jiangsu, China
***********************************************************************************************

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From giannozz at democritos.it  Wed Jan 13 07:43:37 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 13 Jan 2010 07:43:37 +0100
Subject: [Pw_forum] Something strange in the calculation with the spin=2
	and multiplicity=1
In-Reply-To: <4B4D5D03.4050303@gmail.com>
References: <4B4D5D03.4050303@gmail.com>
Message-ID: <D30BDB04-1A8A-4AB7-BFF2-7686110F10DD@democritos.it>


On Jan 13, 2010, at 6:41 , vega lew wrote:

> I have compare the results of two calculation for singlet state  
> with or without the option 'spin=2, multiplicity=1'.

they aren't the same. A non-polarized calculation will yield S^2=0,  
Sz=0.
A spin-polarized calculation with "multiplicity=1" will yield Sz=0  
but not
necessarily S^2=0. See for instance J. Phys. Chem. B 105, 11227
(2001) for a nice description of how neglecting to appreciate such
difference may lead to unphysical results.

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 masoudnahali at live.com  Wed Jan 13 08:26:04 2010
From: masoudnahali at live.com (Masoud Nahali)
Date: Wed, 13 Jan 2010 07:26:04 +0000
Subject: [Pw_forum] Parallel Installation Error (error: Fortran 77 compiler
 cannot create executables)
Message-ID: <COL114-W416590370422CEA9D47D85A16B0@phx.gbl>


Dear Quantum Espresso users

I have installed intel compilers such as ifort, icc, icpc (version 11) on my AMD 3 core (64 bit). All installed compilers are 64 bit and the installation was successful. then I installed MKL (version 11) and ACML on my computer. using "lam" I made the parallel compilers such as mpif77, mpicc, mpiCC and .... and the parallel installation of compilers was successful. also my operating system is CentOS 5.4 (64 bit) . 

then I tryed many times to compile the Quantum Spresso but I have received an error:

[root at localhost espresso-4.1.2]# ./configure MPIF90=/usr/bin/mpif77 CC=/usr/bin/icc CFLAGS=-O3 F90=/usr/bin/mpif77 F77=/usr/bin/mpif77 LIBDIRS=/lib64
checking build system type... x86_64-unknown-linux-gnu
checking architecture... x86_64
checking for /usr/bin/mpif77... no
checking for Fortran 77 compiler default output file name... configure: error: Fortran 77 compiler cannot create executables
See `config.log' for more details.

I appreciate so much if you help me.

Best Wishes
Masoud Nahali
Physical Chemistry
SUT
 		 	   		  
_________________________________________________________________
Windows Live: Keep your friends up to date with what you do online.
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From vitruss at gmail.com  Wed Jan 13 08:45:46 2010
From: vitruss at gmail.com (Vit)
Date: Wed, 13 Jan 2010 13:45:46 +0600
Subject: [Pw_forum] [PW_Forum]Ef calculation and comparison with
	tight-binding
Message-ID: <op.u6gnukk8ijpzuf@arch.che.intra.net>

Dear all,
I'm running calculations on Mo2S3 cell and layers. Mo2S3 has two charge  
density wave transitions (CDW's) at 110 and 150 K. After this two  
transitions it is has metallic conductivity. And at temperatures less then  
110 K it should be semiconductor.
I'm trying to reproduce the paper (J .Am .Chem. Soc 1989, 111, 3778 Origin  
of Metall Clustering in Transition-Metall Chalcogenide Layers MX2) where  
band structure of Mo2S3 is calculated using tight-binding. I've got close  
band structure, but Ef is located at 11 eV, instead to -9,5 eV where it is  
in a paper. 11 eV is located on the top of all bands and -9,5 eV crosses  
some bands.

I was told to look at the DOS and its integral: the energy at which the  
integral equals the number of valence electrons corresponds to the highest  
occupied state (top of the valence band).
And the 60 electrons (6 Sulfur and 4 Molybdenum) are on the top of all  
bands at 11 eV.

How can I compare it with the results of tight-binding calculation?

Input file is attached.

With best wishes,
Koroteev Victor
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From giannozz at democritos.it  Wed Jan 13 09:08:27 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 13 Jan 2010 09:08:27 +0100
Subject: [Pw_forum] Parallel Installation Error (error: Fortran 77
 compiler cannot create executables)
In-Reply-To: <COL114-W416590370422CEA9D47D85A16B0@phx.gbl>
References: <COL114-W416590370422CEA9D47D85A16B0@phx.gbl>
Message-ID: <4B4D7F7B.5000401@democritos.it>

Masoud Nahali wrote:

>  ./configure MPIF90=/usr/bin/mpif77  CC=/usr/bin/icc  [..]

do not provide full paths to "configure" options (this is explicitly
stated in the user guide). Do not provide arguments to "configure"
unless they are needed

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

From quantumdft at gmail.com  Wed Jan 13 11:11:14 2010
From: quantumdft at gmail.com (vega lew)
Date: Wed, 13 Jan 2010 18:11:14 +0800
Subject: [Pw_forum] Something strange in the calculation with the spin=2
 and multiplicity=1
In-Reply-To: <D30BDB04-1A8A-4AB7-BFF2-7686110F10DD@democritos.it>
References: <4B4D5D03.4050303@gmail.com>
	<D30BDB04-1A8A-4AB7-BFF2-7686110F10DD@democritos.it>
Message-ID: <4B4D9C42.6000907@gmail.com>

Dear sir,

Do the both calculation output the singlet state energy?
If I want to compare the energy difference of singlet and triplet, which 
calculated singlet state energy should be used?

thank you for your help.

best wishes,

vega

On 1/13/2010 14:43, Paolo Giannozzi wrote:
> On Jan 13, 2010, at 6:41 , vega lew wrote:
>
>    
>> I have compare the results of two calculation for singlet state
>> with or without the option 'spin=2, multiplicity=1'.
>>      
> they aren't the same. A non-polarized calculation will yield S^2=0,
> Sz=0.
> A spin-polarized calculation with "multiplicity=1" will yield Sz=0
> but not
> necessarily S^2=0. See for instance J. Phys. Chem. B 105, 11227
> (2001) for a nice description of how neglecting to appreciate such
> difference may lead to unphysical results.
>
> 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
>    
-- 

==================================================================================
Vega Lew ( weijia liu)
Graduate students
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
***********************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, 
Nanjing, Jiangsu, China
***********************************************************************************************

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From yanaris.garcia at gmail.com  Wed Jan 13 14:16:28 2010
From: yanaris.garcia at gmail.com (Nany)
Date: Wed, 13 Jan 2010 14:16:28 +0100
Subject: [Pw_forum] B3LYP
Message-ID: <4f2e6e11001130516wb97b9cbje57c89e5a1542525@mail.gmail.com>

Dear all,

Is implemented B3LYP+spin polarized calculation in the new version (4.1.2)
of ESPRESSO?


Thanks to all
Best regard



Yanaris Ortega Garcia
PhD Student
Department of Chemistry-Physics
University of Seville
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From ibethune at staffmail.ed.ac.uk  Wed Jan 13 16:51:20 2010
From: ibethune at staffmail.ed.ac.uk (Iain Bethune)
Date: Wed, 13 Jan 2010 15:51:20 -0000
Subject: [Pw_forum] Errors in parallel 3D FFT
Message-ID: <C98B809E601B48C78BB194841528C157@epcc.ed.ac.uk>

Hi,

I've recently picked up the Quantum Espresso 4.1 code, and am interested in
the parallel 3D FFT - I wanted to try to isolate just the FFT part of the PW
code, but I noticed something odd that when I do a forward FFT (G->R) then
an inverse FFT (R->G) some of the numbers on the grid are not the same e.g.
the following code (hacked into PW/cft3s.f90 at the moment):

  f1 = f
  CALL tg_cft3s( f, dffts, sign )
  CALL tg_cft3s( f, dffts, -sign )

  diff = ABS(f1 - f)

  write(*,*) COUNT(diff .LT. 1e-17)
  write(*,*) COUNT(diff .LT. 1e-16)
  write(*,*) COUNT(diff .LT. 1e-15)

Gives 

  13788
  14191
  14191

(There are 16200 grid points on this processor - the total grid is 90x90x90
on 64 processes, so 1 or 2 planes per processor).

So it looks like while most of the grid is giving the right answer i.e. a
FFT followed by an inverse FFT gives this initial data (within double
precision rounding errors), there are some elements (nearly 2000) for this
grid, that are not correct.

Any idea what might be causing this?

Cheers

- Iain

--

Iain Bethune
Applications Consultant, EPCC

Email: ibethune at epcc.ed.ac.uk
Tel/Fax: +44 (0)131 650 5201/6555
Mob: +44 (0)7598317015
Addr: 2404 JCMB, King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ

The University of Edinburgh is a charitable body, registered in Scotland,
with registration number SC005336.




From paulatto at sissa.it  Wed Jan 13 17:34:19 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Wed, 13 Jan 2010 17:34:19 +0100
Subject: [Pw_forum] Errors in parallel 3D FFT
In-Reply-To: <C98B809E601B48C78BB194841528C157@epcc.ed.ac.uk>
References: <C98B809E601B48C78BB194841528C157@epcc.ed.ac.uk>
Message-ID: <op.u6hcbhspa8x26q@vanoxite.impmc.jussieu.fr>

On Wed, 13 Jan 2010 16:51:20 +0100, Iain Bethune  
<ibethune at staffmail.ed.ac.uk> wrote:
> Any idea what might be causing this?

Hi Iain,
are you using "vanilla" FFTW libraries or architecture optimized ones?  
(e.g. ACML, ESSL) Some high performance libraries can trade a little of  
accuracy for speed, and to be honest. I'm not even sure that perfect  
matching (whatever the definition of perfect) is guaranteed even with the  
standard open-source FFTW libraries.

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 vtmtrinh at caltech.edu  Wed Jan 13 21:00:47 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Wed, 13 Jan 2010 12:00:47 -0800 (PST)
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
Message-ID: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>

Dear Paolo,

I searched pwsf forum, and I saw there was a discussion related to what I
am interested now (USPP for Mn):

http://www.democritos.it/pipermail/pw_forum/2007-June/006830.html

However, I could not download the tar file from the link you gave.  Could
you give me the pp again, if you don't mind.

Thank you,

Trinh Vo


From sufeer03 at gmail.com  Wed Jan 13 21:40:29 2010
From: sufeer03 at gmail.com (sufyan)
Date: Wed, 13 Jan 2010 20:40:29 +0000
Subject: [Pw_forum] ecutwfc
Message-ID: <a5c91a421001131240n426e6b60ic0d1c8feab3c3ab6@mail.gmail.com>

Dear all,
what's the value  of ecutwfc for "La Mn O3" and how i find it  ?
thank's
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From giannozz at democritos.it  Wed Jan 13 22:09:02 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 13 Jan 2010 22:09:02 +0100
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
Message-ID: <6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>


On Jan 13, 2010, at 21:00 , vtmtrinh at caltech.edu wrote:

> Could you give me the pp again, if you don't mind.

I don't mind, but I don't know which file exactly you are referring to.
There is a new Mn USPP that should be better than the previous
one. Please get it here:

http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Mn.pbe-sp- 
van_mit.UPF

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 vtmtrinh at caltech.edu  Wed Jan 13 23:30:31 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Wed, 13 Jan 2010 14:30:31 -0800 (PST)
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
Message-ID: <49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>

Dear Paolo,

I misunderstood the email discussed in the forum.  I thought that the link
you gave before was the USPP-LDA for Mn.  So I guess you meant that LDA PP
was not good, and the one with PBE is better? (I don't why yet).

Thank you very much,

Trinh

>
> On Jan 13, 2010, at 21:00 , vtmtrinh at caltech.edu wrote:
>
>> Could you give me the pp again, if you don't mind.
>
> I don't mind, but I don't know which file exactly you are referring to.
> There is a new Mn USPP that should be better than the previous
> one. Please get it here:
>
> http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Mn.pbe-sp-
> van_mit.UPF
>
> 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 nkxirainbow at gmail.com  Thu Jan 14 05:09:55 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Thu, 14 Jan 2010 12:09:55 +0800
Subject: [Pw_forum] ecutwfc
In-Reply-To: <a5c91a421001131240n426e6b60ic0d1c8feab3c3ab6@mail.gmail.com>
References: <a5c91a421001131240n426e6b60ic0d1c8feab3c3ab6@mail.gmail.com>
Message-ID: <21fbc4791001132009q1b4fb46djba805e7b4d6b6ba9@mail.gmail.com>

Dear  sufyan:
*I think you can give a convergence test about ecutwfc for you system.*
*
*
On Thu, Jan 14, 2010 at 4:40 AM, sufyan <sufeer03 at gmail.com> wrote:

> Dear all,
> what's the value  of ecutwfc for "La Mn O3" and how i find it  ?
> thank's
>
> _______________________________________________
> 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
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From giannozz at democritos.it  Thu Jan 14 08:19:51 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 14 Jan 2010 08:19:51 +0100
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
Message-ID: <D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>


On Jan 13, 2010, at 23:30 , vtmtrinh at caltech.edu wrote:

> I misunderstood the email discussed in the forum

and I misunderstood your email. What are you interested in?
a LDA PP for Mn? I think it is a very bad idea to use LDA in
with Mn. Anyway the link works again

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 ibethune at staffmail.ed.ac.uk  Thu Jan 14 11:41:08 2010
From: ibethune at staffmail.ed.ac.uk (Iain Bethune)
Date: Thu, 14 Jan 2010 10:41:08 -0000
Subject: [Pw_forum] Errors in parallel 3D FFT
In-Reply-To: <op.u6hcbhspa8x26q@vanoxite.impmc.jussieu.fr>
References: <C98B809E601B48C78BB194841528C157@epcc.ed.ac.uk>
	<op.u6hcbhspa8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <68926CE46C0E452386AD968E620EB2F6@epcc.ed.ac.uk>

I used an optimized FFTW3, but I just tried using FFTW (-D_FFTW) and got the
same results:

Total grid elements on this process:        16200
 Error < 1e-18:         9515
 Error < 1e-15:        14191
 Error < 1e-12:        14191
 Error < 1e-09:        14191
 Error < 1e-06:        14191
 Error < 1e-03:        14586
 Error < 1e+00:        16200
 Error >= 1e+0:            0

So most of the elements have small errors (which is as expected), but there
are a large number which have very large errors (>1e-06), and I don't
understand why this should happen.

Here is a typical sample of elements that don't agree after the G->R->G FFT
steps:

(  0.0000000000000000     ,  0.0000000000000000     )  ->
(-6.19446221078556020E-004,-1.74898798599905760E-004)
(  0.0000000000000000     ,  0.0000000000000000     )  ->  (
9.03523919712864205E-005, 9.20886154392430039E-004)
(  0.0000000000000000     ,  0.0000000000000000     )  ->  (
3.07966800915878281E-004, 1.44523973744239645E-004)
(  0.0000000000000000     ,  0.0000000000000000     )  ->
(-1.71711886309486506E-004, 3.97860015055829619E-004)
(  0.0000000000000000     ,  0.0000000000000000     )  ->
(-4.92121624328117836E-004,-5.62768457197758659E-004)
(  0.0000000000000000     ,  0.0000000000000000     )  ->  (
6.02880566549388744E-005,-2.14744832649235777E-004)

I don't think this can be put down to numerical error in the FFT?

- Iain

--

Iain Bethune
Applications Consultant, EPCC

Email: ibethune at epcc.ed.ac.uk
Tel/Fax: +44 (0)131 650 5201/6555
Mob: +44 (0)7598317015
Addr: 2404 JCMB, King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ

The University of Edinburgh is a charitable body, registered in Scotland,
with registration number SC005336.

> -----Original Message-----
> From: Lorenzo Paulatto [mailto:paulatto at sissa.it]
> Sent: 13 January 2010 16:34
> To: ibethune at epcc.ed.ac.uk; PWSCF Forum
> Subject: Re: [Pw_forum] Errors in parallel 3D FFT
> 
> On Wed, 13 Jan 2010 16:51:20 +0100, Iain Bethune
> <ibethune at staffmail.ed.ac.uk> wrote:
> > Any idea what might be causing this?
> 
> Hi Iain,
> are you using "vanilla" FFTW libraries or architecture optimized ones?
> (e.g. ACML, ESSL) Some high performance libraries can trade a little of
> accuracy for speed, and to be honest. I'm not even sure that perfect
> matching (whatever the definition of perfect) is guaranteed even with the
> standard open-source FFTW libraries.
> 
> 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  Thu Jan 14 13:09:09 2010
From: giovanni.cantele at na.infn.it (Giovanni Cantele)
Date: Thu, 14 Jan 2010 13:09:09 +0100
Subject: [Pw_forum] parallel diag. "failure" with too large number of
	k-points?????
In-Reply-To: <4B1E6E6B.1010707@mit.edu>
References: <460278817.06271@nudt.edu.cn> <4B1E6E6B.1010707@mit.edu>
Message-ID: <D1B8FC07-AC55-4BA4-99DB-B9156F283A39@na.infn.it>

Dear all,

I'm doing some test runs on bulk silicon, using QE 4.0.5. I need to calculate the eigenvalues on dense k-points grids,
to test convergence of some properties. So, I did a simple scf + nscf runs with with increasing (automatic) k-point grid
(from 8 8 8    1 1 1 to 24 24 24    1 1 1). The calculation is parallel and uses 8 CPUs.

All the grids with a number of k-points > 804 show a strange behaviour, namely, that once reached the 804th k-point
(so I see in the output the "Computing kpt #:   804" line) the calculation remains running but no update of output files is done.

Has anybody experienced such kind of problem?


Just to help (me and you) to understand what is going on, I did some debug:

i) the problem disappears if I use -ndiag 1
(consider that if not specified, by default the parallel algorithm is used, the output header contains
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 =    2*   2 procs
)
Of course, I don't know if in this case (that is, with -ndiag 1) the problem could appear with much denser grids (e.g. 64 64 64    1 1 1), but
I would say not

ii) the problem is maybe a memory (allocation/deallocation?????) issue because (see also point iv), if the parallel algorithm is used (which is what the code
chooses by default), the problem also disappears on decreasing the cutoff from 30 Ry to 15 Ry

iii) the code stops (in the sense that keeps running without doing anything) in SUBROUTINE pcegterg (PW/cegterg.f90)
at the point 
CALL zsqmred( nbase, vl, desc_old( nlax_ ), desc_old, nbase+notcnv, hl, nx, desc )
(this means that the calculation of the 804th k-point executes the line immediately before, but not the one immediately after)
Of course, all this provided I did my debug correctly.

iv) using QE 4.1.2 the code runs 25% slower and stops exactly at the same k-point but in this case it doesn't keep running
(the code stops with a segmentation fault error)


Another issue I would like to point out is that, in the cases when the calculation finishes correctly, the one with "-ndiag 1" runs much
faster (not sure but maybe half the time), so it could be better to set the code in such a way that, in these "not-expensive" cases the
parallel diagonalization is disabled by default.

Giovanni



PS these are my input files:

>>>>>>>>>>>>>>>> Si.scf.in
&CONTROL
  calculation  = 'scf'
  title        = 'Si'
  restart_mode = 'from_scratch'
  outdir       = '/scratch/cantele/prova'
  prefix       = 'Si'
  pseudo_dir   = '/home/nm_settings/software/CODES/Quantum-ESPRESSO/pseudo'
  wf_collect   = .true.
  verbosity    = 'high'
/
&SYSTEM
  ibrav        = 2
  celldm(1)    = 10.20927
  nat          = 2
  ntyp         = 1
  ecutwfc      = 30.0
/
&ELECTRONS
  conv_thr     = 1.0d-8
  mixing_beta  = 0.7
/
ATOMIC_SPECIES
  Si    28.0855    Si.pz-vbc.UPF
ATOMIC_POSITIONS { alat }
  Si 0.00 0.00 0.00
  Si 0.25 0.25 0.25
K_POINTS { automatic }
8  8  8    0  0  0



>>>>>>>>>>>>>>>> Si.nscf.in
&CONTROL
  calculation  = 'nscf'
  title            = 'Si'
  restart_mode     = 'from_scratch'
  outdir           = '/scratch/cantele/prova'
  prefix           = 'Si'
  pseudo_dir       = '/home/nm_settings/software/CODES/Quantum-ESPRESSO/pseudo'
  wf_collect       = .true.
  verbosity        = 'high'
/
&SYSTEM
  ibrav            = 2
  celldm(1)        = 10.20927
  nat              = 2
  ntyp             = 1
  ecutwfc          = 30.0
  nbnd             = 60
/
&ELECTRONS
  diago_full_acc   = .true.
  diago_thr_init   = 1.0d-6
/
ATOMIC_SPECIES
  Si    28.0855    Si.pz-vbc.UPF
ATOMIC_POSITIONS { alat }
  Si 0.00 0.00 0.00
  Si 0.25 0.25 0.25
K_POINTS { automatic }
24  24  24    1  1  1

--

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

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From giuseppe.mattioli at mlib.ism.cnr.it  Thu Jan 14 15:19:30 2010
From: giuseppe.mattioli at mlib.ism.cnr.it (Giuseppe Mattioli)
Date: Thu, 14 Jan 2010 15:19:30 +0100
Subject: [Pw_forum] Something strange in the calculation with the spin=2
	and multiplicity=1
In-Reply-To: <4B4D9C42.6000907@gmail.com>
References: <4B4D5D03.4050303@gmail.com>
	<D30BDB04-1A8A-4AB7-BFF2-7686110F10DD@democritos.it>
	<4B4D9C42.6000907@gmail.com>
Message-ID: <201001141519.31291.giuseppe.mattioli@mlib.ism.cnr.it>

Dear Vega

> Do the both calculation output the singlet state energy?

They are two different states: 
'spin=2, multiplicity=1' --> Here you can deal with a system with two, 
spatially different, single-electron KS wavefunctions, occupied by one 'up' 
electron and one 'down' electron. This can be called an "open shell singlet" 
You could find that: a) your total magnetization is 0.00 mB, because this is 
forced by the  'multiplicity=1' keyword, but your absolute magnetization could 
be, say, 2.00 mB, a sort of antiferromagnetic system; b) the energy difference 
with a real triplet, in this case, could be almost negligible, so that the 
system could be considered a triplet forced in this state due to the 
'multiplicity=1' constraint
'spin=1' --> Here you are forcing a restricted representation of your system, 
that is, you have KS wavefunctions that can be occupied by a couple of paired 
electrons.
Which is the 'best' singlet? You should know, depending upon the properties of 
your system.
Hope this help

Giuseppe

On Wednesday 13 January 2010 11:11:14 vega lew wrote:
> Dear sir,
>
> Do the both calculation output the singlet state energy?
> If I want to compare the energy difference of singlet and triplet, which
> calculated singlet state energy should be used?
>
> thank you for your help.
>
> best wishes,
>
> vega
>
> On 1/13/2010 14:43, Paolo Giannozzi wrote:
> > On Jan 13, 2010, at 6:41 , vega lew wrote:
> >> I have compare the results of two calculation for singlet state
> >> with or without the option 'spin=2, multiplicity=1'.
> >
> > they aren't the same. A non-polarized calculation will yield S^2=0,
> > Sz=0.
> > A spin-polarized calculation with "multiplicity=1" will yield Sz=0
> > but not
> > necessarily S^2=0. See for instance J. Phys. Chem. B 105, 11227
> > (2001) for a nice description of how neglecting to appreciate such
> > difference may lead to unphysical results.
> >
> > 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


-- 
********************************************************
- 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>
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From giannozz at democritos.it  Thu Jan 14 15:43:28 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 14 Jan 2010 15:43:28 +0100
Subject: [Pw_forum] parallel diag. "failure" with too large number of
 k-points?????
In-Reply-To: <D1B8FC07-AC55-4BA4-99DB-B9156F283A39@na.infn.it>
References: <460278817.06271@nudt.edu.cn> <4B1E6E6B.1010707@mit.edu>
	<D1B8FC07-AC55-4BA4-99DB-B9156F283A39@na.infn.it>
Message-ID: <4B4F2D90.8010507@democritos.it>

Giovanni Cantele wrote:

> The calculation is parallel and uses 8 CPUs

with or without k-point parallelization?

> All the grids with a number of k-points > 804 show a strange behaviour, 
> namely, that once reached the 804th k-point
> (so I see in the output the "Computing kpt #:   804" line) the 
> calculation remains running but no update of output files is done.
> 
> Has anybody experienced such kind of problem?

of course, no. Is this reproducible on different machines?

> the one with "-ndiag 1" runs much faster (not sure but maybe half the time)

subspace diagonalization in a calculation like yours should take a small
fraction of the total. Unless you have a really crappy machine, I don't
see how this small fraction of time can grow to 50%

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

From javaid at ipcms.u-strasbg.fr  Thu Jan 14 15:53:09 2010
From: javaid at ipcms.u-strasbg.fr (saqib javaid)
Date: Thu, 14 Jan 2010 15:53:09 +0100
Subject: [Pw_forum] About LDOs calcualtions at fermi level
In-Reply-To: <D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
Message-ID: <4B4F2FD5.6020206@ipcms.u-strasbg.fr>

Dear PWSCF users,
I have a question regarding the calculation of local denstiy of states 
(LDOS) at fermi level. The problem is that i have calculated the LDOS at 
Ef using plot_num3 in pp.x . Later i used plot_num 10 with emin=Ef and 
emax is very small(1mev) to ensure that i get almost the same LDOS as 
option3. However the two LDOS figures are completely different. I would 
really appreciate if you could help resolve this confusion
with best regards
saqib javaid
PhD student
university of strasbourg.


From paulatto at sissa.it  Thu Jan 14 17:25:42 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Thu, 14 Jan 2010 17:25:42 +0100
Subject: [Pw_forum] About LDOs calcualtions at fermi level
In-Reply-To: <4B4F2FD5.6020206@ipcms.u-strasbg.fr>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<4B4F2FD5.6020206@ipcms.u-strasbg.fr>
Message-ID: <op.u6i6k4yza8x26q@vanoxite.impmc.jussieu.fr>

On Thu, 14 Jan 2010 15:53:09 +0100, saqib javaid  
<javaid at ipcms.u-strasbg.fr> wrote:
> Later i used plot_num 10 with emin=Ef and
> emax is very small(1mev) to ensure that i get almost the same LDOS as
> option3.

Dear Saqib,
I think you have to use emin=Efermi and emax=Efermi+\epsilon in order to  
do what you are trying to do. Don't forget to divide the integrated LDOS  
by epsilon, afterward. Furthermore (according to the code), emin and emax  
have to specified in Rydberg; I recon it is quite annoying, provided that  
Efermi is printed in eV.

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 javaid at ipcms.u-strasbg.fr  Thu Jan 14 17:35:58 2010
From: javaid at ipcms.u-strasbg.fr (saqib javaid)
Date: Thu, 14 Jan 2010 17:35:58 +0100
Subject: [Pw_forum] About LDOs calcualtions at fermi level
In-Reply-To: <op.u6i6k4yza8x26q@vanoxite.impmc.jussieu.fr>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>	<4B4F2FD5.6020206@ipcms.u-strasbg.fr>
	<op.u6i6k4yza8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B4F47EE.8050407@ipcms.u-strasbg.fr>

Dear  paulo,
Thanks a lot for your reply. If i understand correctly, epsilon is the 
smearing applied in SCF cycle ???
secondly, as per input description on QE website, emin and emax are in 
eV. Is there some kind of contradiction??
waiting for your response
With best regards
Saqib javaid
univeristy of strasbourg.

Lorenzo Paulatto wrote:
> On Thu, 14 Jan 2010 15:53:09 +0100, saqib javaid  
> <javaid at ipcms.u-strasbg.fr> wrote:
>   
>> Later i used plot_num 10 with emin=Ef and
>> emax is very small(1mev) to ensure that i get almost the same LDOS as
>> option3.
>>     
>
> Dear Saqib,
> I think you have to use emin=Efermi and emax=Efermi+\epsilon in order to  
> do what you are trying to do. Don't forget to divide the integrated LDOS  
> by epsilon, afterward. Furthermore (according to the code), emin and emax  
> have to specified in Rydberg; I recon it is quite annoying, provided that  
> Efermi is printed in eV.
>
> best regards
>
>   


From paulatto at sissa.it  Thu Jan 14 17:43:05 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Thu, 14 Jan 2010 17:43:05 +0100
Subject: [Pw_forum] About LDOs calcualtions at fermi level
In-Reply-To: <4B4F47EE.8050407@ipcms.u-strasbg.fr>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<4B4F2FD5.6020206@ipcms.u-strasbg.fr>
	<op.u6i6k4yza8x26q@vanoxite.impmc.jussieu.fr>
	<4B4F47EE.8050407@ipcms.u-strasbg.fr>
Message-ID: <op.u6i7d3jma8x26q@vanoxite.impmc.jussieu.fr>

On Thu, 14 Jan 2010 17:35:58 +0100, saqib javaid  
<javaid at ipcms.u-strasbg.fr> wrote:
> Dear  paulo,

Lorenzo is the name.

> Thanks a lot for your reply. If i understand correctly, epsilon is the
> smearing applied in SCF cycle ???

No, it's a small number that suits your taste (e.g. the 1meV in your  
example)

> secondly, as per input description on QE website, emin and emax are in
> eV. Is there some kind of contradiction??

Nope, I rechecked and there is actually an internal conversion from eV to  
Ry.

Have you checked the other point? I.e. have you set emax to Efermi+1meV or  
just to 1meV ??

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 javaid at ipcms.u-strasbg.fr  Thu Jan 14 18:05:38 2010
From: javaid at ipcms.u-strasbg.fr (saqib javaid)
Date: Thu, 14 Jan 2010 18:05:38 +0100
Subject: [Pw_forum] About LDOs calcualtions at fermi level
In-Reply-To: <op.u6i7d3jma8x26q@vanoxite.impmc.jussieu.fr>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>	<4B4F2FD5.6020206@ipcms.u-strasbg.fr>	<op.u6i6k4yza8x26q@vanoxite.impmc.jussieu.fr>	<4B4F47EE.8050407@ipcms.u-strasbg.fr>
	<op.u6i7d3jma8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B4F4EE2.5040307@ipcms.u-strasbg.fr>

Dear paulo,
Infact i have always been doing Emax=Ef+epsilon ( i have seen my first 
email and this point is not clear, so i am sorry for that) and yet LDOS 
are quite different. As for the units, if i understood correctly, it is 
OK to give emin and emax in eV???
with best regards
saqib
Lorenzo Paulatto wrote:
> On Thu, 14 Jan 2010 17:35:58 +0100, saqib javaid  
> <javaid at ipcms.u-strasbg.fr> wrote:
>   
>> Dear  paulo,
>>     
>
> Lorenzo is the name.
>
>   
>> Thanks a lot for your reply. If i understand correctly, epsilon is the
>> smearing applied in SCF cycle ???
>>     
>
> No, it's a small number that suits your taste (e.g. the 1meV in your  
> example)
>
>   
>> secondly, as per input description on QE website, emin and emax are in
>> eV. Is there some kind of contradiction??
>>     
>
> Nope, I rechecked and there is actually an internal conversion from eV to  
> Ry.
>
> Have you checked the other point? I.e. have you set emax to Efermi+1meV or  
> just to 1meV ??
>
> cheers
>
>
>   


From paulatto at sissa.it  Thu Jan 14 18:11:24 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Thu, 14 Jan 2010 18:11:24 +0100
Subject: [Pw_forum] About LDOs calcualtions at fermi level
In-Reply-To: <4B4F4EE2.5040307@ipcms.u-strasbg.fr>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<4B4F2FD5.6020206@ipcms.u-strasbg.fr>
	<op.u6i6k4yza8x26q@vanoxite.impmc.jussieu.fr>
	<4B4F47EE.8050407@ipcms.u-strasbg.fr>
	<op.u6i7d3jma8x26q@vanoxite.impmc.jussieu.fr>
	<4B4F4EE2.5040307@ipcms.u-strasbg.fr>
Message-ID: <op.u6i8palja8x26q@vanoxite.impmc.jussieu.fr>

On Thu, 14 Jan 2010 18:05:38 +0100, saqib javaid  
<javaid at ipcms.u-strasbg.fr> wrote:
> Dear paulo,

I'm still Lorenzo.

> Infact i have always been doing Emax=Ef+epsilon ( i have seen my first
> email and this point is not clear, so i am sorry for that) and yet LDOS
> are quite different.

At this point you'll have to give further details if you want further  
advice, as I cannot see any possible source for you problem.

> As for the units, if i understood correctly, it is
> OK to give emin and emax in eV???

Yes, it is ok.

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 javaid at ipcms.u-strasbg.fr  Thu Jan 14 18:50:23 2010
From: javaid at ipcms.u-strasbg.fr (saqib javaid)
Date: Thu, 14 Jan 2010 18:50:23 +0100
Subject: [Pw_forum] About LDOs calcualtions at fermi level
In-Reply-To: <op.u6i8palja8x26q@vanoxite.impmc.jussieu.fr>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>	<4B4F2FD5.6020206@ipcms.u-strasbg.fr>	<op.u6i6k4yza8x26q@vanoxite.impmc.jussieu.fr>	<4B4F47EE.8050407@ipcms.u-strasbg.fr>	<op.u6i7d3jma8x26q@vanoxite.impmc.jussieu.fr>	<4B4F4EE2.5040307@ipcms.u-strasbg.fr>
	<op.u6i8palja8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B4F595F.8090006@ipcms.u-strasbg.fr>

Dear lorenzo,
What kind of information would you like to have?? I was wondering 
whether num_plot=3 option for LDOS at Ef may also be taking smearing 
into account. Therefore, when i increase epsilon( i.e Emax=Ef+eps.) to 
higher values (around 0.15eV), i start getting good agreement between 
option 3 and option 10 in pp.x.
However for very small values like 1meV, the comparison is not good.
Looking forward to your response
saqib javaid
University of Strasbourg
Lorenzo Paulatto wrote:
> On Thu, 14 Jan 2010 18:05:38 +0100, saqib javaid  
> <javaid at ipcms.u-strasbg.fr> wrote:
>   
>> Dear paulo,
>>     
>
> I'm still Lorenzo.
>
>   
>> Infact i have always been doing Emax=Ef+epsilon ( i have seen my first
>> email and this point is not clear, so i am sorry for that) and yet LDOS
>> are quite different.
>>     
>
> At this point you'll have to give further details if you want further  
> advice, as I cannot see any possible source for you problem.
>
>   
>> As for the units, if i understood correctly, it is
>> OK to give emin and emax in eV???
>>     
>
> Yes, it is ok.
>
> cheers
>
>   


From huang87 at purdue.edu  Thu Jan 14 18:57:27 2010
From: huang87 at purdue.edu (Zhen Huang)
Date: Thu, 14 Jan 2010 12:57:27 -0500
Subject: [Pw_forum] Graphene Nanoribbon Phonon Dispersion Calculation Problem
Message-ID: <7337ea901001140957pb484d1bke29b38097b130f14@mail.gmail.com>

Dear Friends-

Thank you for the previous answers. I have changed my script and the
calculation is able to continue. I used matdyn.x to calculate Graphene
nanoribbon's phonon dispersion. zasr and asr are both set to be 'simple'.
However, the results have some negative frequencies. Attached are my scf and
ph calculation inputs. Thank you everyone. I have tried tr2_ph=1.0d-20, but
still some of the frequencies are negative.

*********************************************
 &control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='GNR7',
    pseudo_dir = '/scratch/scratch96/h/huang87/espresso-4.1.1/pseudo/',

outdir='/scratch/scratch96/h/huang87/espresso-4.1.1/ZhenCalculation/GNRTry7/'
 /
 &system
    ibrav=  0, celldm(1) =8.04, nat=  8, ntyp= 1, nbnd= 16,
    ecutwfc =25.0, ecutrho= 250,  occupations='smearing',
smearing='marzari-vanderbilt',
    degauss=0.01

 /
 &electrons
    diagonalization='david'
    conv_thr =  1.0d-8
    mixing_beta = 0.3
 /
ATOMIC_SPECIES
 C  12.0107  C.pz-rrkjus.UPF

CELL_PARAMETERS

1.00000000 0.00000000 0.00000000
0.00000000 2.00000000 0.00000000
0.00000000 0.00000000 2.00000000


ATOMIC_POSITIONS

 C 0.00000  0.0000000  1.00
 C 0.33333  0.0000000  1.00
 C 0.00000  0.5773503  1.00
 C 0.33333  0.5773503  1.00
 C 0.50000  0.2886751  1.00
 C 0.83333  0.2886751  1.00
 C 0.50000  0.8660254  1.00
 C 0.83333  0.8660254  1.00

K_POINTS (automatic)
 4 2 2 0 0 0

**********************************************
phonons of GNR
 &inputph
  tr2_ph=1.0d-14,
  prefix='GNR7',
  ldisp=.true.,
  nq1=4, nq2=2, nq3=2
  amass(1)=12.0107,

outdir='/scratch/scratch96/h/huang87/espresso-4.1.1/ZhenCalculation/GNRTry7/',
  fildyn='GNR7.dyn',
 /
*********************************************
 &input
   fildyn='GNR7.dyn', zasr='simple', flfrc='GNR7422.fc'
 /
**********************************************
 &input
    asr='simple',  amass(1)=12.0107,
    flfrc='GNR7422.fc', flfrq='GNR.freq'
 /
*********************************************

 &plot nbnd=  24, nks=   9 /
            0.000000  0.000000  0.000000
   -0.4610   -0.3111    0.0000  121.7438  367.9945  384.5799
  413.7865  484.1542  510.3023  517.1610  525.6054  585.8687
  651.6492  720.8406  741.2300  795.1452  885.5967 1130.3063
 1218.8189 1246.9269 1269.9958 1303.1663 1339.6477 1554.4453
            0.125000  0.000000  0.000000
  -30.9170   46.6076  130.1963  162.4561  279.5289  367.1598
  430.1985  440.0616  510.8467  546.5418  560.7955  628.0727
  667.2951  696.7286  731.3699  815.1829  947.5298 1115.9129
 1195.5418 1252.4357 1271.0919 1323.5225 1360.0568 1545.7346
            0.250000  0.000000  0.000000
 -227.7136   20.5742  167.4320  195.2321  241.6912  295.0974
  348.1145  375.1411  453.7153  525.8999  589.9650  608.7267
  645.8124  648.2918  722.7903  858.2595 1042.6514 1045.2181
 1204.0510 1263.8339 1277.5066 1342.1550 1409.9760 1527.4094
            0.375000  0.000000  0.000000
 -791.8930 -664.3496  100.0539  140.1844  145.6394  290.9220
  369.3768  385.8012  426.2218  459.6231  536.7560  558.0773
  713.5138  721.5818  735.4358  896.6492  984.5893 1077.9200
 1225.3378 1256.3345 1311.6804 1352.8788 1457.1024 1510.0736

Best Regards
-------
Zhen (Alex) Huang
Ph.D. Student
Nanoscale Transport Research Group
Laboratory for Computational Methods in Emerging Technologies
Cooling Technologies Research Center
School of Mechanical Engineering
Purdue University
Tel: 765 237 9733
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From vtmtrinh at caltech.edu  Thu Jan 14 18:58:25 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Thu, 14 Jan 2010 09:58:25 -0800 (PST)
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
Message-ID: <51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>

Dear Paolp,

The reason why I am thinking of LDA, since my unit cell includes more than
200 atoms of 3 different elements (Mn, Ba, and Sb).  From your advise, I
think will switch to PBE.

Thank you very much,

Trinh




>
> On Jan 13, 2010, at 23:30 , vtmtrinh at caltech.edu wrote:
>
>> I misunderstood the email discussed in the forum
>
> and I misunderstood your email. What are you interested in?
> a LDA PP for Mn? I think it is a very bad idea to use LDA in
> with Mn. Anyway the link works again
>
> 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 giannozz at democritos.it  Thu Jan 14 19:07:28 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 14 Jan 2010 19:07:28 +0100
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>
Message-ID: <4B4F5D60.9010907@democritos.it>

vtmtrinh at caltech.edu wrote:

> The reason why I am thinking of LDA, since my unit cell includes more than
> 200 atoms of 3 different elements (Mn, Ba, and Sb).  From your advise, I
> think will switch to PBE.

gradient-corrected functionals have just a small overhead wrt LDA.
They don't do miracles either : Mn-based systems may or may not
be well described by plain (i.e. gradient-corrected) DFT

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

From nkxirainbow at gmail.com  Fri Jan 15 05:37:31 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Fri, 15 Jan 2010 12:37:31 +0800
Subject: [Pw_forum] Graphene Nanoribbon Phonon Dispersion Calculation
	Problem
In-Reply-To: <7337ea901001140957pb484d1bke29b38097b130f14@mail.gmail.com>
References: <7337ea901001140957pb484d1bke29b38097b130f14@mail.gmail.com>
Message-ID: <21fbc4791001142037v3a241936u39f745499c6e2a45@mail.gmail.com>

Dear  Huang:
I think there are some points you can improve.

First, the nearest atoms between nanoribbon is only 4 anstrom. I think 10
would be better than 4.

Second, why do you set "K_POINTS"  "4 2 2"?
I think you shoud set X 1 1, and do a convergence test about X value.

Third, do a convergence test about ecutwfc. I do not think 25 is good
enough.

-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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From ouuing at gmail.com  Fri Jan 15 11:49:15 2010
From: ouuing at gmail.com (Hanyu)
Date: Fri, 15 Jan 2010 18:49:15 +0800
Subject: [Pw_forum] frc_blk :error # 1
Message-ID: <dd313c641001150249j5b60d1b0saf4aeb1aa77eafcc@mail.gmail.com>

dear all:

    does anybody encounter this error.
    %%%%%%%%%%%%%%%%%%%
       from frc_blk : error # 1
       wrong total_weight
   %%%%%%%%%%%%%%%%%%
    why this happen?    anyone can explain and solve it?


-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
 Hanyu Liu(???),
 MS.
 State key  Laboratory of Superhard Materials, Jilin University, China
 Email: liuhanyu08 at mails.jlu.edu.cn    ouuing at gmail.com

From degironc at sissa.it  Fri Jan 15 14:37:06 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Fri, 15 Jan 2010 14:37:06 +0100
Subject: [Pw_forum] frc_blk :error # 1
In-Reply-To: <dd313c641001150249j5b60d1b0saf4aeb1aa77eafcc@mail.gmail.com>
References: <dd313c641001150249j5b60d1b0saf4aeb1aa77eafcc@mail.gmail.com>
Message-ID: <4B506F82.6010501@sissa.it>

This means that the calculation of the contribution to the force 
constants from periodic replicas is not done correctly
Is your unit cell very anysotropic ? or are you using very anysotropic 
q-point grids ?
stefano

Hanyu wrote:
> dear all:
>
>     does anybody encounter this error.
>     %%%%%%%%%%%%%%%%%%%
>        from frc_blk : error # 1
>        wrong total_weight
>    %%%%%%%%%%%%%%%%%%
>     why this happen?    anyone can explain and solve it?
>
>
>   


From giannozz at democritos.it  Fri Jan 15 18:41:09 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 15 Jan 2010 18:41:09 +0100
Subject: [Pw_forum] Errors in parallel 3D FFT
In-Reply-To: <68926CE46C0E452386AD968E620EB2F6@epcc.ed.ac.uk>
References: <C98B809E601B48C78BB194841528C157@epcc.ed.ac.uk>
	<op.u6hcbhspa8x26q@vanoxite.impmc.jussieu.fr>
	<68926CE46C0E452386AD968E620EB2F6@epcc.ed.ac.uk>
Message-ID: <F0022247-9FA4-4625-81D3-B55332379757@democritos.it>


On Jan 14, 2010, at 11:41 , Iain Bethune wrote:

> So most of the elements have small errors (which is as expected),  
> but there
> are a large number which have very large errors (>1e-06), and I don't
> understand why this should happen.

nor do I, but it seems to me rather unlikely that the FFT used in QE  
is wrong.
Try first with a simpler system in serial execution and then try more  
complex
cases. Note that not all elements of FFTs arrays are "physical": for  
reasons
of increased speed, it is sometimes convenient to increase the first
dimension of arrays by 1

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 vtmtrinh at caltech.edu  Sat Jan 16 02:54:07 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Fri, 15 Jan 2010 17:54:07 -0800 (PST)
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <4B4F5D60.9010907@democritos.it>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>
	<4B4F5D60.9010907@democritos.it>
Message-ID: <49741.137.78.73.192.1263606847.squirrel@webmail.caltech.edu>

Dear Paolo,

Thank you! From your experience, for Mn-based which DFT is the best to be
used?

Trinh

> vtmtrinh at caltech.edu wrote:
>
>> The reason why I am thinking of LDA, since my unit cell includes more
>> than
>> 200 atoms of 3 different elements (Mn, Ba, and Sb).  From your advise, I
>> think will switch to PBE.
>
> gradient-corrected functionals have just a small overhead wrt LDA.
> They don't do miracles either : Mn-based systems may or may not
> be well described by plain (i.e. gradient-corrected) DFT
>
> 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 vtmtrinh at caltech.edu  Sat Jan 16 03:00:15 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Fri, 15 Jan 2010 18:00:15 -0800 (PST)
Subject: [Pw_forum] Pseudopotential for Yb
Message-ID: <49755.137.78.73.192.1263607215.squirrel@webmail.caltech.edu>


Dear PWSCF Users,

I would like to generate an ultrasoft potential for Yb, but I am not sure
if it is good to use USPP for such a heavy atom with QE. If I use NC I may
end up to use very high Ecut. I appreciate if you could give me some
recommendation for this.

Thank you,

JPL/CalTech
Trinh Vo


From kirtinandan07 at gmail.com  Sat Jan 16 07:54:02 2010
From: kirtinandan07 at gmail.com (vicky singh)
Date: Sat, 16 Jan 2010 12:24:02 +0530
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <49741.137.78.73.192.1263606847.squirrel@webmail.caltech.edu>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>
	<4B4F5D60.9010907@democritos.it>
	<49741.137.78.73.192.1263606847.squirrel@webmail.caltech.edu>
Message-ID: <62568ed71001152254i6a5d1febq7d7521e83e494cb7@mail.gmail.com>

hello
  i am doing magnetization calculation for Ni. i am using GGA
Ni.pbe-nd-rrkjus.UPF as well as LDA Ni.pz-nd-rrkjus.UPF . I am not getting
any consistent value ot total magnetization. it changes with different K
-points.
for some K points it shows some transition and for some it shows a constant
values.

On Sat, Jan 16, 2010 at 7:24 AM, <vtmtrinh at caltech.edu> wrote:

> Dear Paolo,
>
> Thank you! From your experience, for Mn-based which DFT is the best to be
> used?
>
> Trinh
>
> > vtmtrinh at caltech.edu wrote:
> >
> >> The reason why I am thinking of LDA, since my unit cell includes more
> >> than
> >> 200 atoms of 3 different elements (Mn, Ba, and Sb).  From your advise, I
> >> think will switch to PBE.
> >
> > gradient-corrected functionals have just a small overhead wrt LDA.
> > They don't do miracles either : Mn-based systems may or may not
> > be well described by plain (i.e. gradient-corrected) DFT
> >
> > 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
> >
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From kajalmh18 at gmail.com  Sat Jan 16 14:58:41 2010
From: kajalmh18 at gmail.com (kajal jindal)
Date: Sat, 16 Jan 2010 19:28:41 +0530
Subject: [Pw_forum] internal parameter 'u'
Message-ID: <d9147321001160558y6ada1400t38a80331eaa239f0@mail.gmail.com>

Hii,

I discussed this problem before also but was not much clear..So i m
discussing it again..Actually I want to know that what inputs do I need to
specify in my input file to optimize the value of internal parameter 'u',
which characterizes the length of the bond parallel to c-axis, in hexagonal
wurtzite structure ..

Thanks in advance,

sincerely,
Miss Kajal
(UTA)(University of Delhi)
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From degironc at sissa.it  Sat Jan 16 17:03:57 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sat, 16 Jan 2010 17:03:57 +0100
Subject: [Pw_forum] internal parameter 'u'
In-Reply-To: <d9147321001160558y6ada1400t38a80331eaa239f0@mail.gmail.com>
References: <d9147321001160558y6ada1400t38a80331eaa239f0@mail.gmail.com>
Message-ID: <4B51E36D.9030009@sissa.it>

you need to perform a structural relaxation that includes both the cell 
and the internal degrees of freedom
calculation='vc-relax' is what you want, then you need to specify the 
&cell namelist. cell_dynamics='bfgs' (default) should be ok.
stefano

kajal jindal wrote:
> Hii,
>
> I discussed this problem before also but was not much clear..So i m 
> discussing it again..Actually I want to know that what inputs do I 
> need to specify in my input file to optimize the value of internal 
> parameter 'u', which characterizes the length of the bond parallel to 
> c-axis, in hexagonal wurtzite structure ..
>  
> Thanks in advance,
>  
> sincerely,
> Miss Kajal
> (UTA)(University of Delhi)
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From bipulrr at gmail.com  Sun Jan 17 09:30:54 2010
From: bipulrr at gmail.com (Bipul Rakshit)
Date: Sun, 17 Jan 2010 14:00:54 +0530
Subject: [Pw_forum] q2r.x for a perticular q-point
Message-ID: <3a749911001170030t76c21d55s2f302c8aa333f08a@mail.gmail.com>

Dear PWSCF user,
I am doing phono calculation of graphene sheet.
If i just want to calculate the frequencies at K point (0.333330  0.577350
0.000000
) i am using the following input files


*phonons of Graphene
 &inputph
! recover =.true.,
  tr2_ph=1.0d-14,
  alpha_mix(1)=0.4,
  prefix='graphene',
  amass(1)=12.0107,
  outdir='./OUT',
  fildyn='Graph.dyn2',
!  epsil= .true.,
!  trans= .true.,
!  ldisp=.true.
!  nq1=6, nq2=6, nq3=1
 lnscf=.true.,
/
0.333330  0.577350  0.000000
*


and q2r.in as

* &input
    zasr='crystal', flfrc='Graph.fc'
 /
1 1 1
1
Graph.dyn2
/*

after using q2r.x it gives the error q not allowed, but instead of 1 1 1 if
i use 6 6 1, then it gives error 'q point(s) missing'

So is it possible to get the correct phonon frequencies of some individual
q-point (in my case K), after using the q2r.x
and if its possible. Kindly tell me how the inputs should be modified

-- 
Bipul Rakshit
Research Fellow,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India


-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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From degironc at sissa.it  Sun Jan 17 10:56:03 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sun, 17 Jan 2010 10:56:03 +0100
Subject: [Pw_forum] q2r.x for a perticular q-point
In-Reply-To: <3a749911001170030t76c21d55s2f302c8aa333f08a@mail.gmail.com>
References: <3a749911001170030t76c21d55s2f302c8aa333f08a@mail.gmail.com>
Message-ID: <4B52DEB3.6010009@sissa.it>

Dear Bipul Rakshit,
 q2r.x is used to generate an interatomic-force constant file (to be 
used with matdyn.x) from a set of matrices corresponding to a 
gamma-centered regular grid of points in the BZ.
  the single K point does not belong to the 1x1x1 grid nor it forms a 
complete 6x6x1 grid... hence the error messages you get.
  ph.x does however compute the frequencies at the end of the run ... so 
what need do you have for q2r.x+matdyn.x ?
  stefano


Bipul Rakshit wrote:
> Dear PWSCF user,
> I am doing phono calculation of graphene sheet.
> If i just want to calculate the frequencies at K point (0.333330  
> 0.577350  0.000000
> ) i am using the following input files
>
>
> *phonons of Graphene
>  &inputph
> ! recover =.true.,
>   tr2_ph=1.0d-14,
>   alpha_mix(1)=0.4,
>   prefix='graphene',
>   amass(1)=12.0107,
>   outdir='./OUT',
>   fildyn='Graph.dyn2',
> !  epsil= .true.,
> !  trans= .true.,
> !  ldisp=.true.
> !  nq1=6, nq2=6, nq3=1
>  lnscf=.true.,
> /
> 0.333330  0.577350  0.000000
> *
>
>
> and q2r.in <http://q2r.in> as
>
> * &input
>     zasr='crystal', flfrc='Graph.fc'
>  /
> 1 1 1
> 1
> Graph.dyn2
> /*
>
> after using q2r.x it gives the error q not allowed, but instead of 1 1 
> 1 if i use 6 6 1, then it gives error 'q point(s) missing'
>
> So is it possible to get the correct phonon frequencies of some 
> individual q-point (in my case K), after using the q2r.x
> and if its possible. Kindly tell me how the inputs should be modified
>
> -- 
> Bipul Rakshit
> Research Fellow,
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
>
>
> -- 
> Dr. Bipul Rakshit
> Research Associate,
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From bipulrr at gmail.com  Sun Jan 17 12:40:22 2010
From: bipulrr at gmail.com (Bipul Rakshit)
Date: Sun, 17 Jan 2010 17:10:22 +0530
Subject: [Pw_forum] q2r.x for a perticular q-point
In-Reply-To: <4B52DEB3.6010009@sissa.it>
References: <3a749911001170030t76c21d55s2f302c8aa333f08a@mail.gmail.com>
	<4B52DEB3.6010009@sissa.it>
Message-ID: <3a749911001170340k73481b98lf3a4d9794c0649d1@mail.gmail.com>

HI stefano,
Thanks for your kind reply.
I just thought that after using q2r.x and matdyn.x the frequencies in
different q points are little bit modified (changed), as they are in
*.dyn file.


On 1/17/10, Stefano de Gironcoli <degironc at sissa.it> wrote:
> Dear Bipul Rakshit,
>  q2r.x is used to generate an interatomic-force constant file (to be
> used with matdyn.x) from a set of matrices corresponding to a
> gamma-centered regular grid of points in the BZ.
>   the single K point does not belong to the 1x1x1 grid nor it forms a
> complete 6x6x1 grid... hence the error messages you get.
>   ph.x does however compute the frequencies at the end of the run ... so
> what need do you have for q2r.x+matdyn.x ?
>   stefano
>
>
> Bipul Rakshit wrote:
>> Dear PWSCF user,
>> I am doing phono calculation of graphene sheet.
>> If i just want to calculate the frequencies at K point (0.333330
>> 0.577350  0.000000
>> ) i am using the following input files
>>
>>
>> *phonons of Graphene
>>  &inputph
>> ! recover =.true.,
>>   tr2_ph=1.0d-14,
>>   alpha_mix(1)=0.4,
>>   prefix='graphene',
>>   amass(1)=12.0107,
>>   outdir='./OUT',
>>   fildyn='Graph.dyn2',
>> !  epsil= .true.,
>> !  trans= .true.,
>> !  ldisp=.true.
>> !  nq1=6, nq2=6, nq3=1
>>  lnscf=.true.,
>> /
>> 0.333330  0.577350  0.000000
>> *
>>
>>
>> and q2r.in <http://q2r.in> as
>>
>> * &input
>>     zasr='crystal', flfrc='Graph.fc'
>>  /
>> 1 1 1
>> 1
>> Graph.dyn2
>> /*
>>
>> after using q2r.x it gives the error q not allowed, but instead of 1 1
>> 1 if i use 6 6 1, then it gives error 'q point(s) missing'
>>
>> So is it possible to get the correct phonon frequencies of some
>> individual q-point (in my case K), after using the q2r.x
>> and if its possible. Kindly tell me how the inputs should be modified
>>
>> --
>> Bipul Rakshit
>> Research Fellow,
>> S N Bose Centre for Basic Sciences,
>> Salt Lake,
>> Kolkata 700 098
>> India
>>
>>
>> --
>> Dr. Bipul Rakshit
>> Research Associate,
>> S N Bose Centre for Basic Sciences,
>> Salt Lake,
>> Kolkata 700 098
>> 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
>


-- 
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India

From naylin.nll at gmail.com  Sun Jan 17 13:06:55 2010
From: naylin.nll at gmail.com (Nay Lin)
Date: Sun, 17 Jan 2010 20:06:55 +0800
Subject: [Pw_forum] MPI runtime error
Message-ID: <619d39dc1001170406r62ece731w663cf31d0e21d480@mail.gmail.com>

Dear PWscf users

I compiled pwscf 4.1.1 on linux (RedHat) cluster with gfortran using intel
mpi.

The compilation was successful. But during test run i got the errors as
follow:

/home/lin/espresso-4.1.1/bin/pw.x: error while loading shared libraries:
libgfortran.so.1: cannot open shared object file:
No such file or directory.

how can i correct the error?

regards
N Lin
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From giannozz at democritos.it  Sun Jan 17 21:02:23 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 17 Jan 2010 21:02:23 +0100
Subject: [Pw_forum] MPI runtime error
In-Reply-To: <619d39dc1001170406r62ece731w663cf31d0e21d480@mail.gmail.com>
References: <619d39dc1001170406r62ece731w663cf31d0e21d480@mail.gmail.com>
Message-ID: <D3DDBB9C-F44D-4710-A028-00F320C1064F@democritos.it>


On Jan 17, 2010, at 13:06 , Nay Lin wrote:

> /home/lin/espresso-4.1.1/bin/pw.x: error while loading shared  
> libraries: libgfortran.so.1: cannot open shared object file:
> No such file or directory.
>
> how can i correct the error?

set LD_LIBRARY_PATH to the correct path pointing to shared libraries

---
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 Jan 17 21:03:49 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 17 Jan 2010 21:03:49 +0100
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <49741.137.78.73.192.1263606847.squirrel@webmail.caltech.edu>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>
	<4B4F5D60.9010907@democritos.it>
	<49741.137.78.73.192.1263606847.squirrel@webmail.caltech.edu>
Message-ID: <AD06A4F2-653F-4224-8E62-51D71920776D@democritos.it>


On Jan 16, 2010, at 2:54 , vtmtrinh at caltech.edu wrote:

> Thank you! From your experience, for Mn-based which DFT is the best  
> to be
> used?

none will guarantee anything

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 Jan 17 21:06:50 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 17 Jan 2010 21:06:50 +0100
Subject: [Pw_forum] Pseudopotential for Yb
In-Reply-To: <49755.137.78.73.192.1263607215.squirrel@webmail.caltech.edu>
References: <49755.137.78.73.192.1263607215.squirrel@webmail.caltech.edu>
Message-ID: <BCDC9A86-C44A-4ED4-BC53-871BAA618A3F@democritos.it>


On Jan 16, 2010, at 3:00 , vtmtrinh at caltech.edu wrote:

> I would like to generate an ultrasoft potential for Yb, but I am  
> not sure
> if it is good to use USPP for such a heavy atom with QE. If I use  
> NC I may
> end up to use very high Ecut. I appreciate if you could give me some
> recommendation for this.

For rare earths, USPP are hard to generate; NCPP are hard to use.
Moreover the shortcomings of DFT turn out more often than not with
rare earths. This has been discussed many times in this forum.

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 Trinh.Vo at jpl.nasa.gov  Sun Jan 17 21:49:27 2010
From: Trinh.Vo at jpl.nasa.gov (Vo, Trinh (388C))
Date: Sun, 17 Jan 2010 12:49:27 -0800
Subject: [Pw_forum] Pseudopotential for Yb
In-Reply-To: <BCDC9A86-C44A-4ED4-BC53-871BAA618A3F@democritos.it>
Message-ID: <C778B7D7.F97%Trinh.Vo@jpl.nasa.gov>

Dear Paolo,

Thank you very much! (It does not seem very encouraging to work on this
materials.  :-(. ) 

Trinh 


On 1/17/10 12:06 PM, "Paolo Giannozzi" <giannozz at democritos.it> wrote:

> 
> On Jan 16, 2010, at 3:00 , vtmtrinh at caltech.edu wrote:
> 
>> I would like to generate an ultrasoft potential for Yb, but I am
>> not sure
>> if it is good to use USPP for such a heavy atom with QE. If I use
>> NC I may
>> end up to use very high Ecut. I appreciate if you could give me some
>> recommendation for this.
> 
> For rare earths, USPP are hard to generate; NCPP are hard to use.
> Moreover the shortcomings of DFT turn out more often than not with
> rare earths. This has been discussed many times in this forum.
> 
> Paolo
> ---
> 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 vtmtrinh at caltech.edu  Sun Jan 17 23:34:13 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Sun, 17 Jan 2010 14:34:13 -0800 (PST)
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <62568ed71001152254i6a5d1febq7d7521e83e494cb7@mail.gmail.com>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>
	<4B4F5D60.9010907@democritos.it>
	<49741.137.78.73.192.1263606847.squirrel@webmail.caltech.edu>
	<62568ed71001152254i6a5d1febq7d7521e83e494cb7@mail.gmail.com>
Message-ID: <49252.75.61.247.98.1263767653.squirrel@webmail.caltech.edu>

Dear Vicky,

Thanks, for sharing your experience.  (I guess you implied that you got
different results for Ni when you used LDA and GGA-PBE).

Trinh


> hello
>   i am doing magnetization calculation for Ni. i am using GGA
> Ni.pbe-nd-rrkjus.UPF as well as LDA Ni.pz-nd-rrkjus.UPF . I am not getting
> any consistent value ot total magnetization. it changes with different K
> -points.
> for some K points it shows some transition and for some it shows a
> constant
> values.
>
> On Sat, Jan 16, 2010 at 7:24 AM, <vtmtrinh at caltech.edu> wrote:
>
>> Dear Paolo,
>>
>> Thank you! From your experience, for Mn-based which DFT is the best to
>> be
>> used?
>>
>> Trinh
>>
>> > vtmtrinh at caltech.edu wrote:
>> >
>> >> The reason why I am thinking of LDA, since my unit cell includes more
>> >> than
>> >> 200 atoms of 3 different elements (Mn, Ba, and Sb).  From your
>> advise, I
>> >> think will switch to PBE.
>> >
>> > gradient-corrected functionals have just a small overhead wrt LDA.
>> > They don't do miracles either : Mn-based systems may or may not
>> > be well described by plain (i.e. gradient-corrected) DFT
>> >
>> > 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
>> >
>>
>>
>> _______________________________________________
>> 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 kajalmh18 at gmail.com  Mon Jan 18 07:06:29 2010
From: kajalmh18 at gmail.com (kajal jindal)
Date: Mon, 18 Jan 2010 11:36:29 +0530
Subject: [Pw_forum] internal parameter 'u'
In-Reply-To: <4B51E36D.9030009@sissa.it>
References: <d9147321001160558y6ada1400t38a80331eaa239f0@mail.gmail.com>
	<4B51E36D.9030009@sissa.it>
Message-ID: <d9147321001172206k7ecd25aci98fa104b471c016a@mail.gmail.com>

Hello Sir,

Thanks for replying to my query ..but I actually want to specify the value
of 'u' in my input file in the same way as we specify the cell parameters
and then optimize its value and get the optimized value of 'u' in my output
file..Is it possible to do so???and how?????

Thanks a lot,

Miss Kajal,
UTA(University Of Delhi).

On Sat, Jan 16, 2010 at 9:33 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> you need to perform a structural relaxation that includes both the cell
> and the internal degrees of freedom
> calculation='vc-relax' is what you want, then you need to specify the
> &cell namelist. cell_dynamics='bfgs' (default) should be ok.
> stefano
>
> kajal jindal wrote:
> > Hii,
> >
> > I discussed this problem before also but was not much clear..So i m
> > discussing it again..Actually I want to know that what inputs do I
> > need to specify in my input file to optimize the value of internal
> > parameter 'u', which characterizes the length of the bond parallel to
> > c-axis, in hexagonal wurtzite structure ..
> >
> > Thanks in advance,
> >
> > sincerely,
> > Miss Kajal
> > (UTA)(University of Delhi)
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > 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
>
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From bipulrr at gmail.com  Mon Jan 18 09:13:39 2010
From: bipulrr at gmail.com (Bipul Rakshit)
Date: Mon, 18 Jan 2010 13:43:39 +0530
Subject: [Pw_forum] doubt in ph.x and matdyn.x
Message-ID: <3a749911001180013u7c49f4b1gcd8ae9abb82530f7@mail.gmail.com>

Dear users,
I am doing the phonon calculation of Graphene sheet.
In the phonon input file "graph.ph.in" i am using nq(i)= 8x8x1, which gives
the following q-points

     *Dynamical matrices for ( 8, 8, 1,)  uniform grid of q-points
     (  10q-points):
       N         xq(1)         xq(2)         xq(3)
       1   0.000000000   0.000000000   0.000000000
       2   0.000000000   0.144337567   0.000000000
       3   0.000000000   0.288675135   0.000000000
       4   0.000000000   0.433012702   0.000000000
       5   0.000000000  -0.577350269   0.000000000
       6   0.125000000   0.216506351   0.000000000
       7   0.125000000   0.360843918   0.000000000
       8   0.125000000   0.505181486   0.000000000
       9   0.250000000   0.433012702   0.000000000
      10   0.250000000   0.577350269   0.000000000*

and in the matdyn1.in file (input file for matdyn.x)  i used
*G 0.0 0.0 0.0
K 0.3333 0.57735  0.0000
M 0.0000 0.57735  0.0000
G 0.0000 0.00000  0.0000*

high symmetry points, along with other intermediate point.

So my question is, when i plot the frequencies (*.freq file), given after
running matdyn.x file, using the above high symmetry points, the dispersion
is all positive (the frequencies are all positive)

But when I am doing single *q=0.3333 0.57735  0.0000* point calculation in
my graph.ph.in file. For this perticular q-point the frequencies are -ve.

Can anybody tell me the reason for this, or I am doing some error?

-- 
Bipul Rakshit
Research Fellow
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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From degironc at sissa.it  Mon Jan 18 09:31:17 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 18 Jan 2010 09:31:17 +0100
Subject: [Pw_forum] internal parameter 'u'
In-Reply-To: <d9147321001172206k7ecd25aci98fa104b471c016a@mail.gmail.com>
References: <d9147321001160558y6ada1400t38a80331eaa239f0@mail.gmail.com>	<4B51E36D.9030009@sissa.it>
	<d9147321001172206k7ecd25aci98fa104b471c016a@mail.gmail.com>
Message-ID: <4B541C55.4070900@sissa.it>

I think the simplest way to specify the internal parameter is to  choose 
to define the structure using crystal coordinates and specify them 
according to what is reported in the wyckoff books on crystal structure.
stefano

 
kajal jindal wrote:
> Hello Sir,
>
> Thanks for replying to my query ..but I actually want to specify the 
> value of 'u' in my input file in the same way as we specify the cell 
> parameters and then optimize its value and get the optimized value of 
> 'u' in my output file..Is it possible to do so???and how?????
>
> Thanks a lot,
>
> Miss Kajal,
> UTA(University Of Delhi).
>
> On Sat, Jan 16, 2010 at 9:33 PM, Stefano de Gironcoli 
> <degironc at sissa.it <mailto:degironc at sissa.it>> wrote:
>
>     you need to perform a structural relaxation that includes both the
>     cell
>     and the internal degrees of freedom
>     calculation='vc-relax' is what you want, then you need to specify the
>     &cell namelist. cell_dynamics='bfgs' (default) should be ok.
>     stefano
>
>     kajal jindal wrote:
>     > Hii,
>     >
>     > I discussed this problem before also but was not much clear..So i m
>     > discussing it again..Actually I want to know that what inputs do I
>     > need to specify in my input file to optimize the value of internal
>     > parameter 'u', which characterizes the length of the bond
>     parallel to
>     > c-axis, in hexagonal wurtzite structure ..
>     >
>     > Thanks in advance,
>     >
>     > sincerely,
>     > Miss Kajal
>     > (UTA)(University of Delhi)
>     >
>     ------------------------------------------------------------------------
>     >
>     > _______________________________________________
>     > 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
>   


From sclauzer at sissa.it  Mon Jan 18 10:51:59 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 18 Jan 2010 10:51:59 +0100
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <62568ed71001152254i6a5d1febq7d7521e83e494cb7@mail.gmail.com>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>	<51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>	<4B4F5D60.9010907@democritos.it>	<49741.137.78.73.192.1263606847.squirrel@webmail.caltech.edu>
	<62568ed71001152254i6a5d1febq7d7521e83e494cb7@mail.gmail.com>
Message-ID: <4B542F3F.1070409@sissa.it>



vicky singh wrote:
> hello
>   i am doing magnetization calculation for Ni. i am using GGA 
> Ni.pbe-nd-rrkjus.UPF as well as LDA Ni.pz-nd-rrkjus.UPF . I am not 
> getting any consistent value ot total magnetization. it changes with 
> different K -points.

Have you checked that your calculations have been converged with respect to the smearing 
and the number of k-points?
I remember you that the "true" theoretical value is what you obtain with degauss->0 and 
nkx=nky=nkz->\infty


GS

> for some K points it shows some transition and for some it shows a 
> constant values.
> 
> On Sat, Jan 16, 2010 at 7:24 AM, <vtmtrinh at caltech.edu 
> <mailto:vtmtrinh at caltech.edu>> wrote:
> 
>     Dear Paolo,
> 
>     Thank you! From your experience, for Mn-based which DFT is the best
>     to be
>     used?
> 
>     Trinh
> 
>      > vtmtrinh at caltech.edu <mailto:vtmtrinh at caltech.edu> wrote:
>      >
>      >> The reason why I am thinking of LDA, since my unit cell includes
>     more
>      >> than
>      >> 200 atoms of 3 different elements (Mn, Ba, and Sb).  From your
>     advise, I
>      >> think will switch to PBE.
>      >
>      > gradient-corrected functionals have just a small overhead wrt LDA.
>      > They don't do miracles either : Mn-based systems may or may not
>      > be well described by plain (i.e. gradient-corrected) DFT
>      >
>      > P.
>      > --
>      > Paolo Giannozzi, Democritos and University of Udine, Italy
>      > _______________________________________________
>      > 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

-- 


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 daijiayu at nudt.edu.cn  Mon Jan 18 13:51:52 2010
From: daijiayu at nudt.edu.cn (Jiayu Dai)
Date: Mon, 18 Jan 2010 20:51:52 +0800
Subject: [Pw_forum] degauss in DOS calculation.
Message-ID: <463819112.15907@nudt.edu.cn>

Dear users,

Recently, when i was calculating the DOS at finite temperature, i raised a doubt
about it. As we know, the ngauss and degauss value in the input file of dos.x is
important for the results. After the MD calculation at finite temperature, I did
not know if we should use the same value in the scf calculation or MD calculation,
that is, the electronic temperature. When
temperature is low, .ie., lower than 0.2eV, the proplem is not important, because
we can use a small smearing degauss value and the influence is small, regarding to
the small value 0.2/13.6=0.015. However, when the temperaure is increasing, the
value should also increase. My question is if we will use the same value of ngauss
and degauss as in SCF file at high temperature? For example, when temperaure is 10
eV, i used smearing='fermi-dirac' and degauss=0.735 in MD and scf calculations.
Then, if i used different nagauss and degauss values in DOS calculation, the
results are very different. I am confused totally. The degauss represents the same
meaning in SCF?

Thanks in advance.

Jiayu



From giannozz at democritos.it  Mon Jan 18 18:48:26 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 18 Jan 2010 18:48:26 +0100
Subject: [Pw_forum] degauss in DOS calculation.
In-Reply-To: <463819112.15907@nudt.edu.cn>
References: <463819112.15907@nudt.edu.cn>
Message-ID: <4B549EEA.3080708@democritos.it>

At high temperature, I would expect that the smearing to
be used in scf and md calculations is larger than the
smearing needed to get a good-looking DOS. Thet serve
different purposes: the former is a physical smearing,
used to get the correct occupations; the latter is a
"mathematicl" smearing, used to get the DOS with a
moderate number of k-points

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

From yanaris.garcia at gmail.com  Mon Jan 18 19:53:28 2010
From: yanaris.garcia at gmail.com (Nany)
Date: Mon, 18 Jan 2010 19:53:28 +0100
Subject: [Pw_forum] problem with hybrid functionals and ionic steps
Message-ID: <4f2e6e11001181053n7a748916k71fa2b207f217f90@mail.gmail.com>

Dear all,

I tried to use the hybrid functionals implemented in the ESPRESSO
(B3LYP,PBE0 and HF) in some full optimization calculations(vc-relax) and I
don't understand how the nstep variable works. When I perform LDA
calculation QE stops after nstep optimizations steps. However,by using
hybrid functionals, I don't know how to control the number of ionic steps,
i.e., QE continues in the case that the number of steps is larger than
nsteps. What can I do?
Some suggestions???

Thanks to all
Best regard
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From daijiayu at nudt.edu.cn  Tue Jan 19 07:27:59 2010
From: daijiayu at nudt.edu.cn (Jiayu Dai)
Date: Tue, 19 Jan 2010 14:27:59 +0800
Subject: [Pw_forum] degauss in DOS calculation.
Message-ID: <463882479.16877@nudt.edu.cn>


>At high temperature, I would expect that the smearing to
> be used in scf and md calculations is larger than the
> smearing needed to get a good-looking DOS. Thet serve
> different purposes: the former is a physical smearing,
> used to get the correct occupations; the latter is a
> "mathematicl" smearing, used to get the DOS with a
> moderate number of k-points
> 


Thanks a lot. The figures of DOS using huge smearing is very different.

So, i do not think we can use the "tetrahedra" method to calculate the DOS now. Is
it right?

Jiayu




------------------------------
-------------------------------------------
Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
-----------------------------------------

From yccheng.nju at gmail.com  Tue Jan 19 09:29:21 2010
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Tue, 19 Jan 2010 16:29:21 +0800
Subject: [Pw_forum] about electron phonon coupling
Message-ID: <da7526cb1001190029i1e9faa70l8ac8b3dabec2053a@mail.gmail.com>

Dear PWscf users,
    I am using QE4.1 to study the el-ph coupling in graphene and meet
some problems.  The calculation procedure as below:
1,Following the instruction of example07?I first calculated the
variation in the potential fields.(96X96X1 k points sampling)
scf.dense.in
2,And then I make a scf run for calculating phonon. .(32X32X1 k points
sampling) scf.ph.in
3,make the phonon and electron-phonon calculation for the grid of
q-points. (8X8X1 q points sampling) phband.in
4,Bring to r-space both force constants and el-phon coefficients using "q2r.x"
5,Calculate gamma on selected lines and lambda coefficient. phdisp.in
and phdos.in

The calculated phonon linewidth of E2g mode on gamma point is about 7
cm-1, which is smaller than the previously experimental and
theoretical results( 11.5 cm-1).
  Gamma lines for e2g mode [THz] :
 Broadening   0.0050   Gamma   0.7170
 Broadening   0.0100   Gamma   0.2295
 Broadening   0.0150   Gamma   0.2125
 Broadening   0.0200   Gamma   0.2128
 Broadening   0.0250   Gamma   0.2132
 Broadening   0.0300   Gamma   0.2139
 Broadening   0.0350   Gamma   0.2146
 Broadening   0.0400   Gamma   0.2154
 Broadening   0.0450   Gamma   0.2164
 Broadening   0.0500   Gamma   0.2176


My questions are as following,
1, What is the unit of Gaussian broadening? Ry, Hatree, or eV?
2, There are ten different broadening (0.005-0.05).  Which broadening
should be chosen?
3, The k and q points sampling in my calculations are as the published
literature, I think the k and q points sampling is not the reason of
discrepancy of my results and reported results. Is any other point I
missed in my calculation?
4, In the QE3.2, pw.x can do 'calculation=phonon' job. The
'calculation=phonon' job allows one calculate the el-ph on a special q
point.  However, in QE4.1, pw.x can not do 'calculation=phonon' job.
Is there any other alternative method to calculate the el-ph on a
special q point?

The attached are the input files and output file (gam.lines and lambda).
Any suggestion is appreciated. Thank you in advance.
-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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  Gamma lines for all modes [THz] 
 
 Broadening   0.0050
       1    0.0000  0.0000  0.0000  0.0000  0.7170  0.7170
       2    0.0000 -0.0001 -0.0001  0.0000  0.6487  0.6487
       3    0.0000 -0.0004 -0.0004  0.0000  0.4698  0.4698
       4    0.0000 -0.0005 -0.0005  0.0000  0.2463  0.2463
       5    0.0000 -0.0003 -0.0003  0.0000  0.0536  0.0536
       6    0.0000  0.0001  0.0001  0.0000 -0.0565 -0.0565
       7    0.0000  0.0002  0.0002  0.0000 -0.0746 -0.0746
       8    0.0000 -0.0001 -0.0002  0.0000 -0.0307 -0.0308
       9    0.0000 -0.0009 -0.0008  0.0000  0.0268  0.0269
      10    0.0000 -0.0017 -0.0012  0.0000  0.0585  0.0590
      11    0.0000 -0.0022  0.0000 -0.0013  0.0510  0.0518
      12    0.0000 -0.0017  0.0000 -0.0012  0.0177  0.0182
      13    0.0000 -0.0005  0.0000 -0.0012 -0.0156 -0.0162
      14    0.0000  0.0000  0.0008 -0.0012 -0.0290 -0.0310
      15    0.0000  0.0000  0.0011 -0.0010 -0.0198 -0.0220
      16    0.0000  0.0000 -0.0004 -0.0005 -0.0006 -0.0006
      17    0.0000  0.0000 -0.0041 -0.0007  0.0123  0.0158
      18    0.0000  0.0000 -0.0093 -0.0035  0.0165  0.0107
      19    0.0000  0.0000 -0.0144 -0.0095  0.0031 -0.0018
      20    0.0000  0.0000 -0.0183 -0.0166 -0.0131 -0.0148
      21    0.0000  0.0000 -0.0201 -0.0200 -0.0200 -0.0200
      22    0.0000  0.0000 -0.0177 -0.0157 -0.0169 -0.0164
      23    0.0000  0.0000 -0.0080 -0.0059 -0.0072 -0.0066
      24    0.0000  0.0000  0.0046  0.0028  0.0041  0.0034
      25    0.0000  0.0000  0.0120  0.0082  0.0111  0.0092
      26    0.0000  0.0000  0.0113  0.0100  0.0111  0.0103
      27    0.0000  0.0000  0.0056  0.0087  0.0061  0.0082
      28    0.0000  0.0000  0.0002  0.0058  0.0009  0.0051
      29    0.0000  0.0000 -0.0018  0.0026 -0.0015  0.0023
      30    0.0000  0.0000 -0.0012  0.0004 -0.0011  0.0003
      31    0.0000 -0.0005  0.0000 -0.0005 -0.0005 -0.0005
      32    0.0000 -0.0013  0.0000 -0.0057  0.0047  0.0003
      33    0.0000 -0.0025  0.0000 -0.0068  0.0008  0.0051
      34    0.0000 -0.0021  0.0000 -0.0036 -0.0005  0.0011
      35    0.0000  0.0002  0.0000  0.0004  0.0003  0.0000
      36    0.0000  0.0021  0.0000  0.0023  0.0082  0.0080
      37    0.0000  0.0020  0.0000  0.0017  0.0185  0.0188
      38    0.0000  0.0004  0.0000  0.0001  0.0134  0.0137
      39    0.0000 -0.0010 -0.0008  0.0000 -0.0223 -0.0225
      40    0.0000 -0.0012 -0.0008  0.0000 -0.0766 -0.0770
      41    0.0000 -0.0007 -0.0005  0.0000 -0.1012 -0.1013
      42    0.0000 -0.0005 -0.0004  0.0000 -0.0354 -0.0354
      43    0.0000 -0.0005 -0.0005  0.0000  0.1464  0.1464
      44    0.0000 -0.0004 -0.0004  0.0000  0.4012  0.4012
      45    0.0000 -0.0002 -0.0002  0.0000  0.6268  0.6268
      46    0.0000  0.0000  0.0000  0.0000  0.7170  0.7170
      47    0.0000 -0.0001 -0.0001  0.0000  0.6478  0.6478
      48    0.0000 -0.0004 -0.0004  0.0000  0.4670  0.4670
      49    0.0000 -0.0005 -0.0005  0.0000  0.2420  0.2420
      50    0.0000 -0.0003 -0.0003  0.0000  0.0495  0.0495
      51    0.0000  0.0001  0.0001  0.0000 -0.0585 -0.0585
      52    0.0000  0.0002  0.0002  0.0000 -0.0737 -0.0738
      53    0.0000 -0.0001 -0.0002  0.0000 -0.0280 -0.0280
      54    0.0000 -0.0009 -0.0008  0.0000  0.0294  0.0295
      55    0.0000 -0.0018 -0.0012  0.0000  0.0591  0.0597
      56    0.0000 -0.0022  0.0000 -0.0013  0.0493  0.0502
      57    0.0000 -0.0017  0.0000 -0.0012  0.0150  0.0154
      58    0.0000 -0.0004  0.0000 -0.0012 -0.0175 -0.0183
      59    0.0000  0.0000  0.0009 -0.0012 -0.0290 -0.0311
      60    0.0000  0.0000  0.0011 -0.0009 -0.0182 -0.0202
      61    0.0000  0.0000 -0.0007 -0.0004  0.0012  0.0015
      62    0.0000  0.0000 -0.0047 -0.0009  0.0129  0.0167
      63    0.0000  0.0000 -0.0099 -0.0040  0.0156  0.0096
      64    0.0000  0.0000 -0.0151 -0.0104  0.0011 -0.0036
      65    0.0000  0.0000 -0.0187 -0.0174 -0.0147 -0.0161
      66    0.0000  0.0000 -0.0201 -0.0200 -0.0200 -0.0200
      67    0.0000  0.0000 -0.0171 -0.0149 -0.0161 -0.0156
      68    0.0000  0.0000 -0.0070 -0.0052 -0.0062 -0.0057
      69    0.0000  0.0000  0.0053  0.0032  0.0048  0.0040
      70    0.0000  0.0000  0.0122  0.0084  0.0113  0.0094
      71    0.0000  0.0000  0.0111  0.0100  0.0109  0.0102
      72    0.0000  0.0000  0.0053  0.0086  0.0060  0.0081
      73    0.0000  0.0000  0.0001  0.0057  0.0008  0.0050
      74    0.0000  0.0000 -0.0019  0.0026 -0.0015  0.0023
      75    0.0000  0.0000 -0.0011  0.0003 -0.0011  0.0003
      76    0.0000 -0.0005  0.0000 -0.0005 -0.0005 -0.0005
      77    0.0000 -0.0013  0.0000 -0.0057  0.0047  0.0003
      78    0.0000 -0.0025  0.0000 -0.0068  0.0008  0.0051
      79    0.0000 -0.0021  0.0000 -0.0036 -0.0005  0.0011
      80    0.0000  0.0002  0.0000  0.0004  0.0003  0.0000
      81    0.0000  0.0021  0.0000  0.0023  0.0082  0.0080
      82    0.0000  0.0020  0.0000  0.0017  0.0185  0.0188
      83    0.0000  0.0004  0.0000  0.0001  0.0134  0.0137
      84    0.0000 -0.0010 -0.0008  0.0000 -0.0223 -0.0225
      85    0.0000 -0.0012 -0.0008  0.0000 -0.0766 -0.0770
      86    0.0000 -0.0007 -0.0005  0.0000 -0.1012 -0.1013
      87    0.0000 -0.0005 -0.0004  0.0000 -0.0354 -0.0354
      88    0.0000 -0.0005 -0.0005  0.0000  0.1464  0.1464
      89    0.0000 -0.0004 -0.0004  0.0000  0.4012  0.4012
      90    0.0000 -0.0002 -0.0002  0.0000  0.6268  0.6268
      91    0.0000  0.0000  0.0000  0.0000  0.7170  0.7170
      92    0.0000 -0.0001 -0.0001  0.0000  0.6493  0.6493
      93    0.0000 -0.0004 -0.0004  0.0000  0.4719  0.4719
      94    0.0000 -0.0005 -0.0005  0.0000  0.2496  0.2496
      95    0.0000 -0.0003 -0.0003  0.0000  0.0567  0.0567
      96    0.0000  0.0001  0.0000  0.0000 -0.0549 -0.0550
      97    0.0000  0.0002  0.0002  0.0000 -0.0751 -0.0752
      98    0.0000 -0.0001 -0.0002  0.0000 -0.0327 -0.0328
      99    0.0000 -0.0008 -0.0007  0.0000  0.0249  0.0250
     100    0.0000 -0.0017 -0.0012  0.0000  0.0579  0.0584
     101    0.0000 -0.0022  0.0000 -0.0013  0.0521  0.0530
     102    0.0000 -0.0018  0.0000 -0.0012  0.0197  0.0203
     103    0.0000 -0.0006  0.0000 -0.0012 -0.0140 -0.0146
     104    0.0000  0.0000  0.0007 -0.0012 -0.0289 -0.0308
     105    0.0000  0.0000  0.0012 -0.0010 -0.0210 -0.0232
     106    0.0000  0.0000 -0.0002 -0.0005 -0.0020 -0.0022
     107    0.0000  0.0000 -0.0038 -0.0006  0.0118  0.0150
     108    0.0000  0.0000 -0.0088 -0.0031  0.0171  0.0114
     109    0.0000  0.0000 -0.0141 -0.0089  0.0046 -0.0006
     110    0.0000  0.0000 -0.0181 -0.0161 -0.0119 -0.0139
     111    0.0000  0.0000 -0.0201 -0.0200 -0.0200 -0.0200
     112    0.0000  0.0000 -0.0163 -0.0138 -0.0153 -0.0147
     113    0.0000  0.0000 -0.0056 -0.0041 -0.0051 -0.0046
     114    0.0000  0.0000  0.0063  0.0039  0.0056  0.0046
     115    0.0000  0.0000  0.0124  0.0087  0.0115  0.0096
     116    0.0000  0.0000  0.0108  0.0100  0.0107  0.0102
     117    0.0000  0.0000  0.0050  0.0085  0.0056  0.0080
     118    0.0000  0.0000 -0.0001  0.0056  0.0006  0.0049
     119    0.0000  0.0000 -0.0019  0.0025 -0.0015  0.0022
     120    0.0000  0.0000 -0.0011  0.0003 -0.0011  0.0003
     121    0.0000 -0.0005  0.0000 -0.0005 -0.0005 -0.0005
     122    0.0000 -0.0013  0.0000 -0.0057  0.0047  0.0003
     123    0.0000 -0.0025  0.0000 -0.0068  0.0008  0.0051
     124    0.0000 -0.0021  0.0000 -0.0036 -0.0005  0.0011
     125    0.0000  0.0002  0.0000  0.0004  0.0003  0.0000
     126    0.0000  0.0021  0.0000  0.0023  0.0082  0.0080
     127    0.0000  0.0020  0.0000  0.0017  0.0185  0.0188
     128    0.0000  0.0004  0.0000  0.0001  0.0134  0.0136
     129    0.0000 -0.0010 -0.0008  0.0000 -0.0223 -0.0225
     130    0.0000 -0.0012 -0.0008  0.0000 -0.0766 -0.0770
     131    0.0000 -0.0007 -0.0005  0.0000 -0.1012 -0.1013
     132    0.0000 -0.0005 -0.0004  0.0000 -0.0354 -0.0354
     133    0.0000 -0.0005 -0.0005  0.0000  0.1464  0.1464
     134    0.0000 -0.0004 -0.0004  0.0000  0.4012  0.4012
     135    0.0000 -0.0002 -0.0002  0.0000  0.6268  0.6268
     136    0.0000  0.0000  0.0000  0.0000  0.7170  0.7170
 Broadening   0.0100
       1    0.0000  0.0000  0.0000  0.0000  0.2295  0.2295
       2    0.0000  0.0000  0.0000  0.0000  0.2076  0.2076
       3    0.0000 -0.0001 -0.0001  0.0000  0.1504  0.1504
       4    0.0000 -0.0001 -0.0001  0.0000  0.0788  0.0788
       5    0.0000 -0.0001 -0.0001  0.0000  0.0172  0.0172
       6    0.0000  0.0000  0.0000  0.0000 -0.0181 -0.0181
       7    0.0000  0.0001  0.0001  0.0000 -0.0239 -0.0239
       8    0.0000  0.0000 -0.0001  0.0000 -0.0098 -0.0099
       9    0.0000 -0.0003 -0.0002  0.0000  0.0086  0.0086
      10    0.0000 -0.0006 -0.0004  0.0000  0.0187  0.0189
      11    0.0000 -0.0007  0.0000 -0.0004  0.0163  0.0166
      12    0.0000 -0.0006  0.0000 -0.0004  0.0057  0.0058
      13    0.0000 -0.0002  0.0000 -0.0004 -0.0050 -0.0052
      14    0.0000  0.0000  0.0003 -0.0004 -0.0093 -0.0099
      15    0.0000  0.0000  0.0004 -0.0003 -0.0063 -0.0070
      16    0.0000  0.0000 -0.0001 -0.0001 -0.0002 -0.0002
      17    0.0000  0.0000 -0.0013 -0.0002  0.0039  0.0051
      18    0.0000  0.0000 -0.0030 -0.0011  0.0053  0.0034
      19    0.0000  0.0000 -0.0046 -0.0030  0.0010 -0.0006
      20    0.0000  0.0000 -0.0059 -0.0053 -0.0042 -0.0047
      21    0.0000  0.0000 -0.0064 -0.0064 -0.0064 -0.0064
      22    0.0000  0.0000 -0.0057 -0.0050 -0.0054 -0.0052
      23    0.0000  0.0000 -0.0026 -0.0019 -0.0023 -0.0021
      24    0.0000  0.0000  0.0015  0.0009  0.0013  0.0011
      25    0.0000  0.0000  0.0038  0.0026  0.0035  0.0030
      26    0.0000  0.0000  0.0036  0.0032  0.0035  0.0033
      27    0.0000  0.0000  0.0018  0.0028  0.0020  0.0026
      28    0.0000  0.0000  0.0001  0.0019  0.0003  0.0016
      29    0.0000  0.0000 -0.0006  0.0008 -0.0005  0.0007
      30    0.0000  0.0000 -0.0004  0.0001 -0.0004  0.0001
      31    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
      32    0.0000 -0.0004  0.0000 -0.0018  0.0015  0.0001
      33    0.0000 -0.0008  0.0000 -0.0022  0.0002  0.0016
      34    0.0000 -0.0007  0.0000 -0.0012 -0.0002  0.0003
      35    0.0000  0.0001  0.0000  0.0001  0.0001  0.0000
      36    0.0000  0.0007  0.0000  0.0007  0.0026  0.0026
      37    0.0000  0.0006  0.0000  0.0005  0.0059  0.0060
      38    0.0000  0.0001  0.0000  0.0000  0.0043  0.0044
      39    0.0000 -0.0003 -0.0003  0.0000 -0.0071 -0.0072
      40    0.0000 -0.0004 -0.0003  0.0000 -0.0245 -0.0246
      41    0.0000 -0.0002 -0.0002  0.0000 -0.0324 -0.0324
      42    0.0000 -0.0001 -0.0001  0.0000 -0.0113 -0.0113
      43    0.0000 -0.0002 -0.0002  0.0000  0.0469  0.0469
      44    0.0000 -0.0001 -0.0001  0.0000  0.1284  0.1284
      45    0.0000 -0.0001 -0.0001  0.0000  0.2006  0.2006
      46    0.0000  0.0000  0.0000  0.0000  0.2295  0.2295
      47    0.0000  0.0000  0.0000  0.0000  0.2073  0.2073
      48    0.0000 -0.0001 -0.0001  0.0000  0.1495  0.1495
      49    0.0000 -0.0001 -0.0001  0.0000  0.0774  0.0774
      50    0.0000 -0.0001 -0.0001  0.0000  0.0158  0.0158
      51    0.0000  0.0000  0.0000  0.0000 -0.0187 -0.0187
      52    0.0000  0.0001  0.0001  0.0000 -0.0236 -0.0236
      53    0.0000  0.0000 -0.0001  0.0000 -0.0090 -0.0090
      54    0.0000 -0.0003 -0.0003  0.0000  0.0094  0.0095
      55    0.0000 -0.0006 -0.0004  0.0000  0.0189  0.0191
      56    0.0000 -0.0007  0.0000 -0.0004  0.0158  0.0161
      57    0.0000 -0.0005  0.0000 -0.0004  0.0048  0.0049
      58    0.0000 -0.0001  0.0000 -0.0004 -0.0056 -0.0059
      59    0.0000  0.0000  0.0003 -0.0004 -0.0093 -0.0099
      60    0.0000  0.0000  0.0003 -0.0003 -0.0058 -0.0065
      61    0.0000  0.0000 -0.0002 -0.0001  0.0004  0.0005
      62    0.0000  0.0000 -0.0015 -0.0003  0.0041  0.0053
      63    0.0000  0.0000 -0.0032 -0.0013  0.0050  0.0031
      64    0.0000  0.0000 -0.0048 -0.0033  0.0003 -0.0011
      65    0.0000  0.0000 -0.0060 -0.0056 -0.0047 -0.0051
      66    0.0000  0.0000 -0.0064 -0.0064 -0.0064 -0.0064
      67    0.0000  0.0000 -0.0055 -0.0048 -0.0052 -0.0050
      68    0.0000  0.0000 -0.0022 -0.0017 -0.0020 -0.0018
      69    0.0000  0.0000  0.0017  0.0010  0.0015  0.0013
      70    0.0000  0.0000  0.0039  0.0027  0.0036  0.0030
      71    0.0000  0.0000  0.0036  0.0032  0.0035  0.0033
      72    0.0000  0.0000  0.0017  0.0028  0.0019  0.0026
      73    0.0000  0.0000  0.0000  0.0018  0.0003  0.0016
      74    0.0000  0.0000 -0.0006  0.0008 -0.0005  0.0007
      75    0.0000  0.0000 -0.0004  0.0001 -0.0004  0.0001
      76    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
      77    0.0000 -0.0004  0.0000 -0.0018  0.0015  0.0001
      78    0.0000 -0.0008  0.0000 -0.0022  0.0002  0.0016
      79    0.0000 -0.0007  0.0000 -0.0012 -0.0002  0.0003
      80    0.0000  0.0001  0.0000  0.0001  0.0001  0.0000
      81    0.0000  0.0007  0.0000  0.0007  0.0026  0.0026
      82    0.0000  0.0006  0.0000  0.0005  0.0059  0.0060
      83    0.0000  0.0001  0.0000  0.0000  0.0043  0.0044
      84    0.0000 -0.0003 -0.0003  0.0000 -0.0071 -0.0072
      85    0.0000 -0.0004 -0.0003  0.0000 -0.0245 -0.0246
      86    0.0000 -0.0002 -0.0002  0.0000 -0.0324 -0.0324
      87    0.0000 -0.0001 -0.0001  0.0000 -0.0113 -0.0113
      88    0.0000 -0.0002 -0.0002  0.0000  0.0469  0.0469
      89    0.0000 -0.0001 -0.0001  0.0000  0.1284  0.1284
      90    0.0000 -0.0001 -0.0001  0.0000  0.2006  0.2006
      91    0.0000  0.0000  0.0000  0.0000  0.2295  0.2295
      92    0.0000  0.0000  0.0000  0.0000  0.2078  0.2078
      93    0.0000 -0.0001 -0.0001  0.0000  0.1510  0.1510
      94    0.0000 -0.0001 -0.0001  0.0000  0.0799  0.0799
      95    0.0000 -0.0001 -0.0001  0.0000  0.0181  0.0181
      96    0.0000  0.0000  0.0000  0.0000 -0.0176 -0.0176
      97    0.0000  0.0001  0.0001  0.0000 -0.0240 -0.0241
      98    0.0000  0.0000  0.0000  0.0000 -0.0105 -0.0105
      99    0.0000 -0.0003 -0.0002  0.0000  0.0080  0.0080
     100    0.0000 -0.0005 -0.0004  0.0000  0.0185  0.0187
     101    0.0000 -0.0007  0.0000 -0.0004  0.0167  0.0170
     102    0.0000 -0.0006  0.0000 -0.0004  0.0063  0.0065
     103    0.0000 -0.0002  0.0000 -0.0004 -0.0045 -0.0047
     104    0.0000  0.0000  0.0002 -0.0004 -0.0092 -0.0099
     105    0.0000  0.0000  0.0004 -0.0003 -0.0067 -0.0074
     106    0.0000  0.0000 -0.0001 -0.0002 -0.0006 -0.0007
     107    0.0000  0.0000 -0.0012 -0.0002  0.0038  0.0048
     108    0.0000  0.0000 -0.0028 -0.0010  0.0055  0.0036
     109    0.0000  0.0000 -0.0045 -0.0028  0.0015 -0.0002
     110    0.0000  0.0000 -0.0058 -0.0051 -0.0038 -0.0045
     111    0.0000  0.0000 -0.0064 -0.0064 -0.0064 -0.0064
     112    0.0000  0.0000 -0.0052 -0.0044 -0.0049 -0.0047
     113    0.0000  0.0000 -0.0018 -0.0013 -0.0016 -0.0015
     114    0.0000  0.0000  0.0020  0.0013  0.0018  0.0015
     115    0.0000  0.0000  0.0040  0.0028  0.0037  0.0031
     116    0.0000  0.0000  0.0035  0.0032  0.0034  0.0033
     117    0.0000  0.0000  0.0016  0.0027  0.0018  0.0025
     118    0.0000  0.0000  0.0000  0.0018  0.0002  0.0016
     119    0.0000  0.0000 -0.0006  0.0008 -0.0005  0.0007
     120    0.0000  0.0000 -0.0004  0.0001 -0.0003  0.0001
     121    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
     122    0.0000 -0.0004  0.0000 -0.0018  0.0015  0.0001
     123    0.0000 -0.0008  0.0000 -0.0022  0.0002  0.0016
     124    0.0000 -0.0007  0.0000 -0.0012 -0.0002  0.0003
     125    0.0000  0.0001  0.0000  0.0001  0.0001  0.0000
     126    0.0000  0.0007  0.0000  0.0007  0.0026  0.0026
     127    0.0000  0.0006  0.0000  0.0005  0.0059  0.0060
     128    0.0000  0.0001  0.0000  0.0000  0.0043  0.0044
     129    0.0000 -0.0003 -0.0003  0.0000 -0.0071 -0.0072
     130    0.0000 -0.0004 -0.0003  0.0000 -0.0245 -0.0246
     131    0.0000 -0.0002 -0.0002  0.0000 -0.0324 -0.0324
     132    0.0000 -0.0001 -0.0001  0.0000 -0.0113 -0.0113
     133    0.0000 -0.0002 -0.0002  0.0000  0.0469  0.0469
     134    0.0000 -0.0001 -0.0001  0.0000  0.1284  0.1284
     135    0.0000 -0.0001 -0.0001  0.0000  0.2006  0.2006
     136    0.0000  0.0000  0.0000  0.0000  0.2295  0.2295
 Broadening   0.0150
       1    0.0000  0.0000  0.0000  0.0000  0.2125  0.2125
       2    0.0000  0.0000  0.0000  0.0000  0.1922  0.1922
       3    0.0000 -0.0001 -0.0001  0.0000  0.1392  0.1392
       4    0.0000 -0.0001 -0.0001  0.0000  0.0730  0.0730
       5    0.0000 -0.0001 -0.0001  0.0000  0.0159  0.0159
       6    0.0000  0.0000  0.0000  0.0000 -0.0167 -0.0167
       7    0.0000  0.0001  0.0001  0.0000 -0.0221 -0.0221
       8    0.0000  0.0000  0.0000  0.0000 -0.0091 -0.0091
       9    0.0000 -0.0003 -0.0002  0.0000  0.0079  0.0080
      10    0.0000 -0.0005 -0.0004  0.0000  0.0173  0.0175
      11    0.0000 -0.0006  0.0000 -0.0004  0.0151  0.0154
      12    0.0000 -0.0005  0.0000 -0.0004  0.0052  0.0054
      13    0.0000 -0.0002  0.0000 -0.0004 -0.0046 -0.0048
      14    0.0000  0.0000  0.0002 -0.0004 -0.0086 -0.0092
      15    0.0000  0.0000  0.0003 -0.0003 -0.0059 -0.0065
      16    0.0000  0.0000 -0.0001 -0.0001 -0.0002 -0.0002
      17    0.0000  0.0000 -0.0012 -0.0002  0.0037  0.0047
      18    0.0000  0.0000 -0.0027 -0.0010  0.0049  0.0032
      19    0.0000  0.0000 -0.0043 -0.0028  0.0009 -0.0005
      20    0.0000  0.0000 -0.0054 -0.0049 -0.0039 -0.0044
      21    0.0000  0.0000 -0.0059 -0.0059 -0.0059 -0.0059
      22    0.0000  0.0000 -0.0052 -0.0046 -0.0050 -0.0048
      23    0.0000  0.0000 -0.0024 -0.0017 -0.0021 -0.0019
      24    0.0000  0.0000  0.0014  0.0008  0.0012  0.0010
      25    0.0000  0.0000  0.0036  0.0024  0.0033  0.0027
      26    0.0000  0.0000  0.0034  0.0030  0.0033  0.0031
      27    0.0000  0.0000  0.0017  0.0026  0.0018  0.0024
      28    0.0000  0.0000  0.0001  0.0017  0.0003  0.0015
      29    0.0000  0.0000 -0.0005  0.0008 -0.0004  0.0007
      30    0.0000  0.0000 -0.0003  0.0001 -0.0003  0.0001
      31    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
      32    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
      33    0.0000 -0.0007  0.0000 -0.0020  0.0002  0.0015
      34    0.0000 -0.0006  0.0000 -0.0011 -0.0001  0.0003
      35    0.0000  0.0001  0.0000  0.0001  0.0001  0.0000
      36    0.0000  0.0006  0.0000  0.0007  0.0024  0.0024
      37    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
      38    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
      39    0.0000 -0.0003 -0.0002  0.0000 -0.0066 -0.0067
      40    0.0000 -0.0003 -0.0002  0.0000 -0.0227 -0.0228
      41    0.0000 -0.0002 -0.0002  0.0000 -0.0300 -0.0300
      42    0.0000 -0.0001 -0.0001  0.0000 -0.0105 -0.0105
      43    0.0000 -0.0001 -0.0002  0.0000  0.0434  0.0434
      44    0.0000 -0.0001 -0.0001  0.0000  0.1189  0.1189
      45    0.0000  0.0000  0.0000  0.0000  0.1857  0.1857
      46    0.0000  0.0000  0.0000  0.0000  0.2125  0.2125
      47    0.0000  0.0000  0.0000  0.0000  0.1920  0.1920
      48    0.0000 -0.0001 -0.0001  0.0000  0.1384  0.1384
      49    0.0000 -0.0001 -0.0001  0.0000  0.0717  0.0717
      50    0.0000 -0.0001 -0.0001  0.0000  0.0147  0.0147
      51    0.0000  0.0000  0.0000  0.0000 -0.0173 -0.0173
      52    0.0000  0.0001  0.0000  0.0000 -0.0218 -0.0219
      53    0.0000  0.0000 -0.0001  0.0000 -0.0083 -0.0083
      54    0.0000 -0.0003 -0.0002  0.0000  0.0087  0.0088
      55    0.0000 -0.0005 -0.0004  0.0000  0.0175  0.0177
      56    0.0000 -0.0006  0.0000 -0.0004  0.0146  0.0149
      57    0.0000 -0.0005  0.0000 -0.0004  0.0044  0.0046
      58    0.0000 -0.0001  0.0000 -0.0004 -0.0052 -0.0054
      59    0.0000  0.0000  0.0003 -0.0004 -0.0086 -0.0092
      60    0.0000  0.0000  0.0003 -0.0003 -0.0054 -0.0060
      61    0.0000  0.0000 -0.0002 -0.0001  0.0004  0.0004
      62    0.0000  0.0000 -0.0014 -0.0003  0.0038  0.0049
      63    0.0000  0.0000 -0.0029 -0.0012  0.0046  0.0029
      64    0.0000  0.0000 -0.0045 -0.0031  0.0003 -0.0011
      65    0.0000  0.0000 -0.0056 -0.0051 -0.0044 -0.0048
      66    0.0000  0.0000 -0.0059 -0.0059 -0.0059 -0.0059
      67    0.0000  0.0000 -0.0051 -0.0044 -0.0048 -0.0046
      68    0.0000  0.0000 -0.0021 -0.0015 -0.0018 -0.0017
      69    0.0000  0.0000  0.0016  0.0010  0.0014  0.0012
      70    0.0000  0.0000  0.0036  0.0025  0.0034  0.0028
      71    0.0000  0.0000  0.0033  0.0030  0.0032  0.0030
      72    0.0000  0.0000  0.0016  0.0026  0.0018  0.0024
      73    0.0000  0.0000  0.0000  0.0017  0.0002  0.0015
      74    0.0000  0.0000 -0.0005  0.0008 -0.0004  0.0007
      75    0.0000  0.0000 -0.0003  0.0001 -0.0003  0.0001
      76    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
      77    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
      78    0.0000 -0.0007  0.0000 -0.0020  0.0002  0.0015
      79    0.0000 -0.0006  0.0000 -0.0011 -0.0001  0.0003
      80    0.0000  0.0001  0.0000  0.0001  0.0001  0.0000
      81    0.0000  0.0006  0.0000  0.0007  0.0024  0.0024
      82    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
      83    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
      84    0.0000 -0.0003 -0.0002  0.0000 -0.0066 -0.0067
      85    0.0000 -0.0003 -0.0002  0.0000 -0.0227 -0.0228
      86    0.0000 -0.0002 -0.0002  0.0000 -0.0300 -0.0300
      87    0.0000 -0.0001 -0.0001  0.0000 -0.0105 -0.0105
      88    0.0000 -0.0001 -0.0002  0.0000  0.0434  0.0434
      89    0.0000 -0.0001 -0.0001  0.0000  0.1189  0.1189
      90    0.0000  0.0000  0.0000  0.0000  0.1857  0.1857
      91    0.0000  0.0000  0.0000  0.0000  0.2125  0.2125
      92    0.0000  0.0000  0.0000  0.0000  0.1924  0.1924
      93    0.0000 -0.0001 -0.0001  0.0000  0.1398  0.1398
      94    0.0000 -0.0001 -0.0001  0.0000  0.0740  0.0740
      95    0.0000 -0.0001 -0.0001  0.0000  0.0168  0.0168
      96    0.0000  0.0000  0.0000  0.0000 -0.0163 -0.0163
      97    0.0000  0.0001  0.0001  0.0000 -0.0223 -0.0223
      98    0.0000  0.0000  0.0000  0.0000 -0.0097 -0.0097
      99    0.0000 -0.0002 -0.0002  0.0000  0.0074  0.0074
     100    0.0000 -0.0005 -0.0004  0.0000  0.0172  0.0173
     101    0.0000 -0.0006  0.0000 -0.0004  0.0155  0.0157
     102    0.0000 -0.0005  0.0000 -0.0004  0.0058  0.0060
     103    0.0000 -0.0002  0.0000 -0.0003 -0.0042 -0.0043
     104    0.0000  0.0000  0.0002 -0.0004 -0.0085 -0.0091
     105    0.0000  0.0000  0.0003 -0.0003 -0.0062 -0.0069
     106    0.0000  0.0000 -0.0001 -0.0001 -0.0006 -0.0007
     107    0.0000  0.0000 -0.0011 -0.0002  0.0035  0.0044
     108    0.0000  0.0000 -0.0026 -0.0009  0.0051  0.0034
     109    0.0000  0.0000 -0.0042 -0.0026  0.0014 -0.0002
     110    0.0000  0.0000 -0.0054 -0.0048 -0.0035 -0.0041
     111    0.0000  0.0000 -0.0059 -0.0059 -0.0059 -0.0059
     112    0.0000  0.0000 -0.0048 -0.0041 -0.0045 -0.0043
     113    0.0000  0.0000 -0.0017 -0.0012 -0.0015 -0.0014
     114    0.0000  0.0000  0.0019  0.0012  0.0017  0.0014
     115    0.0000  0.0000  0.0037  0.0026  0.0034  0.0029
     116    0.0000  0.0000  0.0032  0.0030  0.0032  0.0030
     117    0.0000  0.0000  0.0015  0.0025  0.0017  0.0024
     118    0.0000  0.0000  0.0000  0.0017  0.0002  0.0015
     119    0.0000  0.0000 -0.0005  0.0007 -0.0005  0.0007
     120    0.0000  0.0000 -0.0003  0.0001 -0.0003  0.0001
     121    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
     122    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
     123    0.0000 -0.0007  0.0000 -0.0020  0.0002  0.0015
     124    0.0000 -0.0006  0.0000 -0.0011 -0.0001  0.0003
     125    0.0000  0.0001  0.0000  0.0001  0.0001  0.0000
     126    0.0000  0.0006  0.0000  0.0007  0.0024  0.0024
     127    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
     128    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
     129    0.0000 -0.0003 -0.0002  0.0000 -0.0066 -0.0067
     130    0.0000 -0.0003 -0.0002  0.0000 -0.0227 -0.0228
     131    0.0000 -0.0002 -0.0002  0.0000 -0.0300 -0.0300
     132    0.0000 -0.0001 -0.0001  0.0000 -0.0105 -0.0105
     133    0.0000 -0.0001 -0.0002  0.0000  0.0434  0.0434
     134    0.0000 -0.0001 -0.0001  0.0000  0.1189  0.1189
     135    0.0000  0.0000  0.0000  0.0000  0.1857  0.1857
     136    0.0000  0.0000  0.0000  0.0000  0.2125  0.2125
 Broadening   0.0200
       1    0.0000  0.0000  0.0000  0.0000  0.2128  0.2128
       2    0.0000  0.0000  0.0000  0.0000  0.1925  0.1925
       3    0.0000 -0.0001 -0.0001  0.0000  0.1394  0.1394
       4    0.0000 -0.0001 -0.0001  0.0000  0.0731  0.0731
       5    0.0000 -0.0001 -0.0001  0.0000  0.0159  0.0159
       6    0.0000  0.0000  0.0000  0.0000 -0.0168 -0.0168
       7    0.0000  0.0001  0.0000  0.0000 -0.0221 -0.0222
       8    0.0000  0.0000 -0.0001  0.0000 -0.0091 -0.0091
       9    0.0000 -0.0003 -0.0002  0.0000  0.0079  0.0080
      10    0.0000 -0.0005 -0.0004  0.0000  0.0173  0.0175
      11    0.0000 -0.0006  0.0000 -0.0004  0.0151  0.0154
      12    0.0000 -0.0005  0.0000 -0.0004  0.0052  0.0054
      13    0.0000 -0.0002  0.0000 -0.0004 -0.0046 -0.0048
      14    0.0000  0.0000  0.0002 -0.0004 -0.0086 -0.0092
      15    0.0000  0.0000  0.0003 -0.0003 -0.0059 -0.0065
      16    0.0000  0.0000 -0.0001 -0.0001 -0.0002 -0.0002
      17    0.0000  0.0000 -0.0012 -0.0002  0.0037  0.0047
      18    0.0000  0.0000 -0.0028 -0.0010  0.0049  0.0032
      19    0.0000  0.0000 -0.0043 -0.0028  0.0009 -0.0005
      20    0.0000  0.0000 -0.0054 -0.0049 -0.0039 -0.0044
      21    0.0000  0.0000 -0.0060 -0.0059 -0.0059 -0.0059
      22    0.0000  0.0000 -0.0053 -0.0047 -0.0050 -0.0049
      23    0.0000  0.0000 -0.0024 -0.0017 -0.0021 -0.0019
      24    0.0000  0.0000  0.0014  0.0008  0.0012  0.0010
      25    0.0000  0.0000  0.0036  0.0024  0.0033  0.0027
      26    0.0000  0.0000  0.0034  0.0030  0.0033  0.0031
      27    0.0000  0.0000  0.0017  0.0026  0.0018  0.0024
      28    0.0000  0.0000  0.0000  0.0017  0.0003  0.0015
      29    0.0000  0.0000 -0.0006  0.0008 -0.0005  0.0007
      30    0.0000  0.0000 -0.0004  0.0001 -0.0003  0.0001
      31    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
      32    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
      33    0.0000 -0.0008  0.0000 -0.0020  0.0002  0.0015
      34    0.0000 -0.0006  0.0000 -0.0011 -0.0002  0.0003
      35    0.0000  0.0000  0.0000  0.0001  0.0001  0.0000
      36    0.0000  0.0006  0.0000  0.0007  0.0024  0.0024
      37    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
      38    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
      39    0.0000 -0.0003 -0.0002  0.0000 -0.0066 -0.0067
      40    0.0000 -0.0004 -0.0003  0.0000 -0.0227 -0.0228
      41    0.0000 -0.0002 -0.0002  0.0000 -0.0300 -0.0301
      42    0.0000 -0.0001 -0.0001  0.0000 -0.0105 -0.0105
      43    0.0000 -0.0002 -0.0002  0.0000  0.0434  0.0434
      44    0.0000 -0.0001 -0.0001  0.0000  0.1191  0.1191
      45    0.0000  0.0000  0.0000  0.0000  0.1860  0.1860
      46    0.0000  0.0000  0.0000  0.0000  0.2128  0.2128
      47    0.0000  0.0000  0.0000  0.0000  0.1922  0.1922
      48    0.0000 -0.0001 -0.0001  0.0000  0.1386  0.1386
      49    0.0000 -0.0001 -0.0001  0.0000  0.0718  0.0718
      50    0.0000 -0.0001 -0.0001  0.0000  0.0147  0.0147
      51    0.0000  0.0000  0.0000  0.0000 -0.0174 -0.0174
      52    0.0000  0.0001  0.0000  0.0000 -0.0219 -0.0219
      53    0.0000  0.0000 -0.0001  0.0000 -0.0083 -0.0083
      54    0.0000 -0.0003 -0.0002  0.0000  0.0087  0.0088
      55    0.0000 -0.0005 -0.0004  0.0000  0.0175  0.0177
      56    0.0000 -0.0006  0.0000 -0.0004  0.0146  0.0149
      57    0.0000 -0.0005  0.0000 -0.0004  0.0044  0.0046
      58    0.0000 -0.0001  0.0000 -0.0004 -0.0052 -0.0054
      59    0.0000  0.0000  0.0003 -0.0004 -0.0086 -0.0092
      60    0.0000  0.0000  0.0003 -0.0003 -0.0054 -0.0060
      61    0.0000  0.0000 -0.0002 -0.0001  0.0003  0.0004
      62    0.0000  0.0000 -0.0014 -0.0003  0.0038  0.0049
      63    0.0000  0.0000 -0.0030 -0.0012  0.0046  0.0029
      64    0.0000  0.0000 -0.0045 -0.0031  0.0003 -0.0011
      65    0.0000  0.0000 -0.0056 -0.0052 -0.0044 -0.0048
      66    0.0000  0.0000 -0.0060 -0.0059 -0.0059 -0.0059
      67    0.0000  0.0000 -0.0051 -0.0044 -0.0048 -0.0046
      68    0.0000  0.0000 -0.0021 -0.0015 -0.0018 -0.0017
      69    0.0000  0.0000  0.0016  0.0010  0.0014  0.0012
      70    0.0000  0.0000  0.0036  0.0025  0.0033  0.0028
      71    0.0000  0.0000  0.0033  0.0030  0.0032  0.0030
      72    0.0000  0.0000  0.0016  0.0025  0.0018  0.0024
      73    0.0000  0.0000  0.0000  0.0017  0.0002  0.0015
      74    0.0000  0.0000 -0.0006  0.0008 -0.0004  0.0007
      75    0.0000  0.0000 -0.0003  0.0001 -0.0003  0.0001
      76    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
      77    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
      78    0.0000 -0.0008  0.0000 -0.0020  0.0002  0.0015
      79    0.0000 -0.0006  0.0000 -0.0011 -0.0002  0.0003
      80    0.0000  0.0000  0.0000  0.0001  0.0001  0.0000
      81    0.0000  0.0006  0.0000  0.0007  0.0024  0.0024
      82    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
      83    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
      84    0.0000 -0.0003 -0.0002  0.0000 -0.0066 -0.0067
      85    0.0000 -0.0004 -0.0003  0.0000 -0.0227 -0.0228
      86    0.0000 -0.0002 -0.0002  0.0000 -0.0300 -0.0301
      87    0.0000 -0.0001 -0.0001  0.0000 -0.0105 -0.0105
      88    0.0000 -0.0002 -0.0002  0.0000  0.0434  0.0434
      89    0.0000 -0.0001 -0.0001  0.0000  0.1191  0.1191
      90    0.0000  0.0000  0.0000  0.0000  0.1860  0.1860
      91    0.0000  0.0000  0.0000  0.0000  0.2128  0.2128
      92    0.0000  0.0000  0.0000  0.0000  0.1927  0.1927
      93    0.0000 -0.0001 -0.0001  0.0000  0.1400  0.1400
      94    0.0000 -0.0001 -0.0001  0.0000  0.0741  0.0741
      95    0.0000 -0.0001 -0.0001  0.0000  0.0168  0.0168
      96    0.0000  0.0000  0.0000  0.0000 -0.0163 -0.0163
      97    0.0000  0.0001  0.0000  0.0000 -0.0223 -0.0223
      98    0.0000  0.0000 -0.0001  0.0000 -0.0097 -0.0097
      99    0.0000 -0.0003 -0.0002  0.0000  0.0074  0.0074
     100    0.0000 -0.0005 -0.0004  0.0000  0.0172  0.0173
     101    0.0000 -0.0006  0.0000 -0.0004  0.0155  0.0157
     102    0.0000 -0.0005  0.0000 -0.0004  0.0058  0.0060
     103    0.0000 -0.0002  0.0000 -0.0004 -0.0042 -0.0043
     104    0.0000  0.0000  0.0002 -0.0004 -0.0086 -0.0092
     105    0.0000  0.0000  0.0003 -0.0003 -0.0062 -0.0069
     106    0.0000  0.0000 -0.0001 -0.0002 -0.0006 -0.0007
     107    0.0000  0.0000 -0.0011 -0.0002  0.0035  0.0044
     108    0.0000  0.0000 -0.0026 -0.0009  0.0051  0.0034
     109    0.0000  0.0000 -0.0042 -0.0026  0.0014 -0.0002
     110    0.0000  0.0000 -0.0054 -0.0048 -0.0035 -0.0041
     111    0.0000  0.0000 -0.0060 -0.0059 -0.0059 -0.0059
     112    0.0000  0.0000 -0.0048 -0.0041 -0.0046 -0.0044
     113    0.0000  0.0000 -0.0017 -0.0012 -0.0015 -0.0014
     114    0.0000  0.0000  0.0019  0.0012  0.0017  0.0014
     115    0.0000  0.0000  0.0037  0.0026  0.0034  0.0029
     116    0.0000  0.0000  0.0032  0.0030  0.0032  0.0030
     117    0.0000  0.0000  0.0015  0.0025  0.0017  0.0024
     118    0.0000  0.0000  0.0000  0.0017  0.0002  0.0014
     119    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0006
     120    0.0000  0.0000 -0.0003  0.0001 -0.0003  0.0001
     121    0.0000 -0.0001  0.0000 -0.0001 -0.0001 -0.0001
     122    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
     123    0.0000 -0.0008  0.0000 -0.0020  0.0002  0.0015
     124    0.0000 -0.0006  0.0000 -0.0011 -0.0002  0.0003
     125    0.0000  0.0000  0.0000  0.0001  0.0001  0.0000
     126    0.0000  0.0006  0.0000  0.0007  0.0024  0.0024
     127    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
     128    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
     129    0.0000 -0.0003 -0.0002  0.0000 -0.0066 -0.0067
     130    0.0000 -0.0004 -0.0003  0.0000 -0.0227 -0.0228
     131    0.0000 -0.0002 -0.0002  0.0000 -0.0300 -0.0301
     132    0.0000 -0.0001 -0.0001  0.0000 -0.0105 -0.0105
     133    0.0000 -0.0002 -0.0002  0.0000  0.0434  0.0434
     134    0.0000 -0.0001 -0.0001  0.0000  0.1191  0.1191
     135    0.0000  0.0000  0.0000  0.0000  0.1860  0.1860
     136    0.0000  0.0000  0.0000  0.0000  0.2128  0.2128
 Broadening   0.0250
       1    0.0000  0.0000  0.0000  0.0000  0.2132  0.2132
       2    0.0000  0.0000  0.0000  0.0000  0.1929  0.1929
       3    0.0000 -0.0001 -0.0001  0.0000  0.1397  0.1397
       4    0.0000 -0.0002 -0.0002  0.0000  0.0732  0.0732
       5    0.0000 -0.0001 -0.0001  0.0000  0.0159  0.0159
       6    0.0000  0.0000  0.0000  0.0000 -0.0168 -0.0168
       7    0.0000  0.0000  0.0000  0.0000 -0.0222 -0.0222
       8    0.0000 -0.0001 -0.0001  0.0000 -0.0092 -0.0092
       9    0.0000 -0.0003 -0.0003  0.0000  0.0080  0.0080
      10    0.0000 -0.0005 -0.0004  0.0000  0.0174  0.0175
      11    0.0000 -0.0007  0.0000 -0.0004  0.0152  0.0154
      12    0.0000 -0.0005  0.0000 -0.0004  0.0052  0.0054
      13    0.0000 -0.0002  0.0000 -0.0004 -0.0047 -0.0049
      14    0.0000  0.0000  0.0002 -0.0004 -0.0087 -0.0092
      15    0.0000  0.0000  0.0003 -0.0003 -0.0060 -0.0066
      16    0.0000  0.0000 -0.0002 -0.0002 -0.0002 -0.0002
      17    0.0000  0.0000 -0.0013 -0.0002  0.0037  0.0047
      18    0.0000  0.0000 -0.0028 -0.0011  0.0049  0.0034
      19    0.0000  0.0000 -0.0043 -0.0028  0.0009 -0.0002
      20    0.0000  0.0000 -0.0055 -0.0049 -0.0039 -0.0040
      21    0.0000  0.0000 -0.0060 -0.0060 -0.0060 -0.0055
      22    0.0000  0.0000 -0.0053 -0.0047 -0.0050 -0.0045
      23    0.0000  0.0000 -0.0024 -0.0018 -0.0022 -0.0016
      24    0.0000  0.0000  0.0013  0.0008  0.0012  0.0012
      25    0.0000  0.0000  0.0035  0.0024  0.0033  0.0029
      26    0.0000  0.0000  0.0033  0.0030  0.0033  0.0031
      27    0.0000  0.0000  0.0016  0.0026  0.0018  0.0025
      28    0.0000  0.0000  0.0000  0.0017  0.0002  0.0015
      29    0.0000  0.0000 -0.0006  0.0008 -0.0005  0.0007
      30    0.0000  0.0000 -0.0004  0.0001 -0.0004  0.0001
      31    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
      32    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
      33    0.0000 -0.0008  0.0000 -0.0021  0.0002  0.0015
      34    0.0000 -0.0006  0.0000 -0.0011 -0.0002  0.0003
      35    0.0000  0.0000  0.0000  0.0001  0.0001  0.0000
      36    0.0000  0.0006  0.0000  0.0007  0.0024  0.0023
      37    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
      38    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
      39    0.0000 -0.0003 -0.0003  0.0000 -0.0067 -0.0067
      40    0.0000 -0.0004 -0.0003  0.0000 -0.0228 -0.0229
      41    0.0000 -0.0002 -0.0002  0.0000 -0.0301 -0.0302
      42    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
      43    0.0000 -0.0002 -0.0002  0.0000  0.0435  0.0435
      44    0.0000 -0.0001 -0.0001  0.0000  0.1193  0.1193
      45    0.0000 -0.0001 -0.0001  0.0000  0.1864  0.1864
      46    0.0000  0.0000  0.0000  0.0000  0.2132  0.2132
      47    0.0000  0.0000  0.0000  0.0000  0.1927  0.1927
      48    0.0000 -0.0001 -0.0001  0.0000  0.1389  0.1389
      49    0.0000 -0.0002 -0.0002  0.0000  0.0720  0.0720
      50    0.0000 -0.0001 -0.0001  0.0000  0.0147  0.0147
      51    0.0000  0.0000  0.0000  0.0000 -0.0174 -0.0174
      52    0.0000  0.0000  0.0000  0.0000 -0.0220 -0.0220
      53    0.0000 -0.0001 -0.0001  0.0000 -0.0084 -0.0084
      54    0.0000 -0.0003 -0.0003  0.0000  0.0087  0.0088
      55    0.0000 -0.0006 -0.0004  0.0000  0.0176  0.0177
      56    0.0000 -0.0007  0.0000 -0.0004  0.0147  0.0149
      57    0.0000 -0.0005  0.0000 -0.0004  0.0044  0.0046
      58    0.0000 -0.0002  0.0000 -0.0004 -0.0053 -0.0055
      59    0.0000  0.0000  0.0002 -0.0004 -0.0087 -0.0093
      60    0.0000  0.0000  0.0003 -0.0003 -0.0055 -0.0060
      61    0.0000  0.0000 -0.0002 -0.0002  0.0003  0.0004
      62    0.0000  0.0000 -0.0014 -0.0003  0.0039  0.0049
      63    0.0000  0.0000 -0.0030 -0.0012  0.0046  0.0031
      64    0.0000  0.0000 -0.0045 -0.0031  0.0003 -0.0007
      65    0.0000  0.0000 -0.0056 -0.0052 -0.0044 -0.0044
      66    0.0000  0.0000 -0.0060 -0.0060 -0.0060 -0.0055
      67    0.0000  0.0000 -0.0051 -0.0044 -0.0048 -0.0042
      68    0.0000  0.0000 -0.0021 -0.0015 -0.0018 -0.0014
      69    0.0000  0.0000  0.0016  0.0010  0.0014  0.0014
      70    0.0000  0.0000  0.0036  0.0025  0.0033  0.0029
      71    0.0000  0.0000  0.0033  0.0029  0.0032  0.0031
      72    0.0000  0.0000  0.0016  0.0025  0.0017  0.0024
      73    0.0000  0.0000  0.0000  0.0017  0.0002  0.0015
      74    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0007
      75    0.0000  0.0000 -0.0004  0.0001 -0.0004  0.0001
      76    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
      77    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
      78    0.0000 -0.0008  0.0000 -0.0021  0.0002  0.0015
      79    0.0000 -0.0006  0.0000 -0.0011 -0.0002  0.0003
      80    0.0000  0.0000  0.0000  0.0001  0.0001  0.0000
      81    0.0000  0.0006  0.0000  0.0007  0.0024  0.0023
      82    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
      83    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
      84    0.0000 -0.0003 -0.0003  0.0000 -0.0067 -0.0067
      85    0.0000 -0.0004 -0.0003  0.0000 -0.0228 -0.0229
      86    0.0000 -0.0002 -0.0002  0.0000 -0.0301 -0.0302
      87    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
      88    0.0000 -0.0002 -0.0002  0.0000  0.0435  0.0435
      89    0.0000 -0.0001 -0.0001  0.0000  0.1193  0.1193
      90    0.0000 -0.0001 -0.0001  0.0000  0.1864  0.1864
      91    0.0000  0.0000  0.0000  0.0000  0.2132  0.2132
      92    0.0000  0.0000  0.0000  0.0000  0.1931  0.1931
      93    0.0000 -0.0001 -0.0001  0.0000  0.1403  0.1403
      94    0.0000 -0.0002 -0.0002  0.0000  0.0742  0.0742
      95    0.0000 -0.0001 -0.0001  0.0000  0.0168  0.0168
      96    0.0000  0.0000  0.0000  0.0000 -0.0164 -0.0164
      97    0.0000  0.0000  0.0000  0.0000 -0.0224 -0.0224
      98    0.0000 -0.0001 -0.0001  0.0000 -0.0098 -0.0098
      99    0.0000 -0.0003 -0.0002  0.0000  0.0074  0.0074
     100    0.0000 -0.0005 -0.0004  0.0000  0.0172  0.0174
     101    0.0000 -0.0007  0.0000 -0.0004  0.0155  0.0157
     102    0.0000 -0.0006  0.0000 -0.0004  0.0058  0.0060
     103    0.0000 -0.0002  0.0000 -0.0004 -0.0042 -0.0044
     104    0.0000  0.0000  0.0002 -0.0004 -0.0087 -0.0092
     105    0.0000  0.0000  0.0003 -0.0003 -0.0063 -0.0069
     106    0.0000  0.0000 -0.0001 -0.0002 -0.0006 -0.0007
     107    0.0000  0.0000 -0.0012 -0.0002  0.0036  0.0044
     108    0.0000  0.0000 -0.0027 -0.0009  0.0051  0.0036
     109    0.0000  0.0000 -0.0042 -0.0027  0.0014  0.0001
     110    0.0000  0.0000 -0.0054 -0.0048 -0.0035 -0.0037
     111    0.0000  0.0000 -0.0060 -0.0060 -0.0060 -0.0055
     112    0.0000  0.0000 -0.0049 -0.0041 -0.0046 -0.0040
     113    0.0000  0.0000 -0.0017 -0.0012 -0.0015 -0.0010
     114    0.0000  0.0000  0.0018  0.0012  0.0016  0.0016
     115    0.0000  0.0000  0.0037  0.0026  0.0034  0.0030
     116    0.0000  0.0000  0.0032  0.0030  0.0031  0.0031
     117    0.0000  0.0000  0.0015  0.0025  0.0016  0.0024
     118    0.0000  0.0000 -0.0001  0.0016  0.0002  0.0014
     119    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0006
     120    0.0000  0.0000 -0.0004  0.0001 -0.0004  0.0001
     121    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
     122    0.0000 -0.0004  0.0000 -0.0017  0.0014  0.0001
     123    0.0000 -0.0008  0.0000 -0.0021  0.0002  0.0015
     124    0.0000 -0.0006  0.0000 -0.0011 -0.0002  0.0003
     125    0.0000  0.0000  0.0000  0.0001  0.0001  0.0000
     126    0.0000  0.0006  0.0000  0.0007  0.0024  0.0023
     127    0.0000  0.0006  0.0000  0.0005  0.0055  0.0056
     128    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
     129    0.0000 -0.0003 -0.0003  0.0000 -0.0067 -0.0067
     130    0.0000 -0.0004 -0.0003  0.0000 -0.0228 -0.0229
     131    0.0000 -0.0002 -0.0002  0.0000 -0.0301 -0.0302
     132    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
     133    0.0000 -0.0002 -0.0002  0.0000  0.0435  0.0435
     134    0.0000 -0.0001 -0.0001  0.0000  0.1193  0.1193
     135    0.0000 -0.0001 -0.0001  0.0000  0.1864  0.1864
     136    0.0000  0.0000  0.0000  0.0000  0.2132  0.2132
 Broadening   0.0300
       1    0.0000  0.0000  0.0000  0.0000  0.2139  0.2139
       2    0.0000  0.0000  0.0000  0.0000  0.1935  0.1935
       3    0.0000 -0.0001 -0.0001  0.0000  0.1401  0.1401
       4    0.0000 -0.0002 -0.0002  0.0000  0.0735  0.0735
       5    0.0000 -0.0001 -0.0001  0.0000  0.0159  0.0160
       6    0.0000  0.0000 -0.0001  0.0000 -0.0170 -0.0169
       7    0.0000  0.0000  0.0000  0.0000 -0.0224 -0.0223
       8    0.0000 -0.0001 -0.0001  0.0000 -0.0093 -0.0092
       9    0.0000 -0.0003 -0.0003  0.0000  0.0080  0.0080
      10    0.0000 -0.0006 -0.0004  0.0000  0.0175  0.0176
      11    0.0000 -0.0007  0.0000 -0.0004  0.0153  0.0154
      12    0.0000 -0.0006  0.0000 -0.0004  0.0052  0.0054
      13    0.0000 -0.0002  0.0000 -0.0004 -0.0049 -0.0049
      14    0.0000  0.0000  0.0002 -0.0005 -0.0091 -0.0093
      15    0.0000  0.0000  0.0003 -0.0004 -0.0063 -0.0066
      16    0.0000  0.0000 -0.0002 -0.0002 -0.0002 -0.0003
      17    0.0000  0.0000 -0.0013 -0.0002  0.0043  0.0047
      18    0.0000  0.0000 -0.0028 -0.0010  0.0049  0.0048
      19    0.0000  0.0000 -0.0044 -0.0028  0.0010  0.0020
      20    0.0000  0.0000 -0.0055 -0.0049 -0.0038 -0.0012
      21    0.0000  0.0000 -0.0060 -0.0059 -0.0059 -0.0025
      22    0.0000  0.0000 -0.0053 -0.0046 -0.0050 -0.0016
      23    0.0000  0.0000 -0.0024 -0.0017 -0.0021  0.0008
      24    0.0000  0.0000  0.0013  0.0009  0.0012  0.0030
      25    0.0000  0.0000  0.0035  0.0025  0.0033  0.0040
      26    0.0000  0.0000  0.0033  0.0030  0.0033  0.0037
      27    0.0000  0.0000  0.0016  0.0026  0.0018  0.0027
      28    0.0000  0.0000  0.0000  0.0017  0.0002  0.0016
      29    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0007
      30    0.0000  0.0000 -0.0004  0.0000 -0.0004  0.0000
      31    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
      32    0.0000 -0.0004  0.0000 -0.0018  0.0014  0.0000
      33    0.0000 -0.0008  0.0000 -0.0021  0.0001  0.0014
      34    0.0000 -0.0007  0.0000 -0.0011 -0.0002  0.0003
      35    0.0000  0.0000  0.0000  0.0001  0.0000  0.0000
      36    0.0000  0.0006  0.0000  0.0007  0.0025  0.0023
      37    0.0000  0.0005  0.0000  0.0005  0.0055  0.0056
      38    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
      39    0.0000 -0.0004 -0.0003  0.0000 -0.0067 -0.0068
      40    0.0000 -0.0004 -0.0003  0.0000 -0.0230 -0.0230
      41    0.0000 -0.0003 -0.0002  0.0000 -0.0303 -0.0303
      42    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
      43    0.0000 -0.0002 -0.0002  0.0000  0.0437  0.0436
      44    0.0000 -0.0002 -0.0002  0.0000  0.1197  0.1197
      45    0.0000 -0.0001 -0.0001  0.0000  0.1870  0.1870
      46    0.0000  0.0000  0.0000  0.0000  0.2139  0.2139
      47    0.0000  0.0000  0.0000  0.0000  0.1932  0.1932
      48    0.0000 -0.0001 -0.0001  0.0000  0.1393  0.1393
      49    0.0000 -0.0002 -0.0002  0.0000  0.0722  0.0722
      50    0.0000 -0.0001 -0.0001  0.0000  0.0147  0.0147
      51    0.0000  0.0000 -0.0001  0.0000 -0.0175 -0.0175
      52    0.0000  0.0000  0.0000  0.0000 -0.0221 -0.0221
      53    0.0000 -0.0001 -0.0001  0.0000 -0.0084 -0.0084
      54    0.0000 -0.0003 -0.0003  0.0000  0.0088  0.0088
      55    0.0000 -0.0006 -0.0004  0.0000  0.0177  0.0178
      56    0.0000 -0.0007  0.0000 -0.0004  0.0148  0.0149
      57    0.0000 -0.0006  0.0000 -0.0004  0.0044  0.0046
      58    0.0000 -0.0002  0.0000 -0.0004 -0.0055 -0.0055
      59    0.0000  0.0000  0.0002 -0.0005 -0.0091 -0.0093
      60    0.0000  0.0000  0.0003 -0.0004 -0.0058 -0.0061
      61    0.0000  0.0000 -0.0003 -0.0002  0.0003  0.0004
      62    0.0000  0.0000 -0.0014 -0.0003  0.0046  0.0049
      63    0.0000  0.0000 -0.0030 -0.0012  0.0046  0.0046
      64    0.0000  0.0000 -0.0045 -0.0030  0.0004  0.0016
      65    0.0000  0.0000 -0.0056 -0.0051 -0.0043 -0.0015
      66    0.0000  0.0000 -0.0060 -0.0059 -0.0059 -0.0025
      67    0.0000  0.0000 -0.0052 -0.0044 -0.0047 -0.0014
      68    0.0000  0.0000 -0.0021 -0.0015 -0.0018  0.0010
      69    0.0000  0.0000  0.0015  0.0010  0.0014  0.0031
      70    0.0000  0.0000  0.0036  0.0025  0.0033  0.0040
      71    0.0000  0.0000  0.0033  0.0030  0.0032  0.0037
      72    0.0000  0.0000  0.0015  0.0025  0.0017  0.0027
      73    0.0000  0.0000  0.0000  0.0016  0.0002  0.0015
      74    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0006
      75    0.0000  0.0000 -0.0004  0.0000 -0.0004  0.0000
      76    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
      77    0.0000 -0.0004  0.0000 -0.0018  0.0014  0.0000
      78    0.0000 -0.0008  0.0000 -0.0021  0.0001  0.0014
      79    0.0000 -0.0007  0.0000 -0.0011 -0.0002  0.0003
      80    0.0000  0.0000  0.0000  0.0001  0.0000  0.0000
      81    0.0000  0.0006  0.0000  0.0007  0.0025  0.0023
      82    0.0000  0.0005  0.0000  0.0005  0.0055  0.0056
      83    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
      84    0.0000 -0.0004 -0.0003  0.0000 -0.0067 -0.0068
      85    0.0000 -0.0004 -0.0003  0.0000 -0.0230 -0.0230
      86    0.0000 -0.0003 -0.0002  0.0000 -0.0303 -0.0303
      87    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
      88    0.0000 -0.0002 -0.0002  0.0000  0.0437  0.0436
      89    0.0000 -0.0002 -0.0002  0.0000  0.1197  0.1197
      90    0.0000 -0.0001 -0.0001  0.0000  0.1870  0.1870
      91    0.0000  0.0000  0.0000  0.0000  0.2139  0.2139
      92    0.0000  0.0000  0.0000  0.0000  0.1937  0.1937
      93    0.0000 -0.0001 -0.0001  0.0000  0.1408  0.1407
      94    0.0000 -0.0002 -0.0002  0.0000  0.0744  0.0744
      95    0.0000 -0.0001 -0.0001  0.0000  0.0169  0.0169
      96    0.0000  0.0000 -0.0001  0.0000 -0.0165 -0.0164
      97    0.0000  0.0000  0.0000  0.0000 -0.0225 -0.0225
      98    0.0000 -0.0001 -0.0001  0.0000 -0.0099 -0.0098
      99    0.0000 -0.0003 -0.0003  0.0000  0.0074  0.0074
     100    0.0000 -0.0006 -0.0004  0.0000  0.0173  0.0174
     101    0.0000 -0.0007  0.0000 -0.0004  0.0156  0.0158
     102    0.0000 -0.0006  0.0000 -0.0004  0.0058  0.0060
     103    0.0000 -0.0002  0.0000 -0.0004 -0.0044 -0.0044
     104    0.0000  0.0000  0.0002 -0.0005 -0.0090 -0.0092
     105    0.0000  0.0000  0.0003 -0.0004 -0.0067 -0.0070
     106    0.0000  0.0000 -0.0001 -0.0002 -0.0007 -0.0007
     107    0.0000  0.0000 -0.0012 -0.0002  0.0041  0.0044
     108    0.0000  0.0000 -0.0027 -0.0009  0.0051  0.0049
     109    0.0000  0.0000 -0.0042 -0.0026  0.0014  0.0023
     110    0.0000  0.0000 -0.0054 -0.0047 -0.0035 -0.0010
     111    0.0000  0.0000 -0.0060 -0.0059 -0.0059 -0.0025
     112    0.0000  0.0000 -0.0049 -0.0040 -0.0045 -0.0012
     113    0.0000  0.0000 -0.0017 -0.0011 -0.0015  0.0012
     114    0.0000  0.0000  0.0018  0.0012  0.0017  0.0033
     115    0.0000  0.0000  0.0036  0.0026  0.0034  0.0040
     116    0.0000  0.0000  0.0032  0.0030  0.0031  0.0036
     117    0.0000  0.0000  0.0014  0.0025  0.0016  0.0026
     118    0.0000  0.0000 -0.0001  0.0016  0.0001  0.0015
     119    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0006
     120    0.0000  0.0000 -0.0004  0.0000 -0.0004  0.0000
     121    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
     122    0.0000 -0.0004  0.0000 -0.0018  0.0014  0.0000
     123    0.0000 -0.0008  0.0000 -0.0021  0.0001  0.0014
     124    0.0000 -0.0007  0.0000 -0.0011 -0.0002  0.0003
     125    0.0000  0.0000  0.0000  0.0001  0.0000  0.0000
     126    0.0000  0.0006  0.0000  0.0007  0.0025  0.0023
     127    0.0000  0.0005  0.0000  0.0005  0.0055  0.0056
     128    0.0000  0.0001  0.0000  0.0000  0.0040  0.0040
     129    0.0000 -0.0004 -0.0003  0.0000 -0.0067 -0.0068
     130    0.0000 -0.0004 -0.0003  0.0000 -0.0230 -0.0230
     131    0.0000 -0.0003 -0.0002  0.0000 -0.0303 -0.0303
     132    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
     133    0.0000 -0.0002 -0.0002  0.0000  0.0437  0.0436
     134    0.0000 -0.0002 -0.0002  0.0000  0.1197  0.1197
     135    0.0000 -0.0001 -0.0001  0.0000  0.1870  0.1870
     136    0.0000  0.0000  0.0000  0.0000  0.2139  0.2139
 Broadening   0.0350
       1    0.0000  0.0000  0.0000  0.0000  0.2146  0.2146
       2    0.0000  0.0000  0.0000  0.0000  0.1942  0.1941
       3    0.0000 -0.0001 -0.0001  0.0000  0.1407  0.1406
       4    0.0000 -0.0002 -0.0002  0.0000  0.0738  0.0738
       5    0.0000 -0.0001 -0.0002  0.0000  0.0160  0.0161
       6    0.0000  0.0000 -0.0001  0.0000 -0.0171 -0.0169
       7    0.0000  0.0000 -0.0001  0.0000 -0.0226 -0.0224
       8    0.0000 -0.0001 -0.0002  0.0000 -0.0094 -0.0093
       9    0.0000 -0.0004 -0.0003  0.0000  0.0081  0.0080
      10    0.0000 -0.0006 -0.0004  0.0000  0.0178  0.0176
      11    0.0000 -0.0007  0.0000 -0.0004  0.0156  0.0155
      12    0.0000 -0.0006  0.0000 -0.0004  0.0052  0.0054
      13    0.0000 -0.0002  0.0000 -0.0005 -0.0054 -0.0049
      14    0.0000  0.0000  0.0001 -0.0006 -0.0100 -0.0094
      15    0.0000  0.0000  0.0002 -0.0005 -0.0071 -0.0067
      16    0.0000  0.0000 -0.0002 -0.0002 -0.0002 -0.0003
      17    0.0000  0.0000 -0.0013 -0.0002  0.0061  0.0047
      18    0.0000  0.0000 -0.0029 -0.0009  0.0050  0.0088
      19    0.0000  0.0000 -0.0044 -0.0025  0.0012  0.0082
      20    0.0000  0.0000 -0.0055 -0.0046 -0.0036  0.0066
      21    0.0000  0.0000 -0.0060 -0.0056 -0.0056  0.0059
      22    0.0000  0.0000 -0.0053 -0.0043 -0.0047  0.0063
      23    0.0000  0.0000 -0.0025 -0.0014 -0.0019  0.0074
      24    0.0000  0.0000  0.0013  0.0011  0.0013  0.0079
      25    0.0000  0.0000  0.0035  0.0026  0.0033  0.0071
      26    0.0000  0.0000  0.0033  0.0031  0.0033  0.0054
      27    0.0000  0.0000  0.0016  0.0026  0.0018  0.0034
      28    0.0000  0.0000  0.0000  0.0017  0.0003  0.0018
      29    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0006
      30    0.0000  0.0000 -0.0004  0.0000 -0.0004  0.0000
      31    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
      32    0.0000 -0.0005  0.0000 -0.0018  0.0013 -0.0001
      33    0.0000 -0.0008  0.0000 -0.0022  0.0000  0.0014
      34    0.0000 -0.0007  0.0000 -0.0012 -0.0003  0.0002
      35    0.0000  0.0000  0.0000  0.0000  0.0000 -0.0001
      36    0.0000  0.0005  0.0000  0.0007  0.0026  0.0023
      37    0.0000  0.0005  0.0000  0.0005  0.0057  0.0056
      38    0.0000  0.0000  0.0000  0.0000  0.0040  0.0040
      39    0.0000 -0.0004 -0.0004  0.0000 -0.0069 -0.0069
      40    0.0000 -0.0005 -0.0004  0.0000 -0.0232 -0.0232
      41    0.0000 -0.0003 -0.0003  0.0000 -0.0305 -0.0304
      42    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
      43    0.0000 -0.0002 -0.0002  0.0000  0.0439  0.0439
      44    0.0000 -0.0002 -0.0002  0.0000  0.1202  0.1201
      45    0.0000 -0.0001 -0.0001  0.0000  0.1876  0.1876
      46    0.0000  0.0000  0.0000  0.0000  0.2146  0.2146
      47    0.0000  0.0000  0.0000  0.0000  0.1939  0.1939
      48    0.0000 -0.0001 -0.0001  0.0000  0.1399  0.1398
      49    0.0000 -0.0002 -0.0002  0.0000  0.0725  0.0725
      50    0.0000 -0.0001 -0.0002  0.0000  0.0148  0.0149
      51    0.0000  0.0000 -0.0001  0.0000 -0.0177 -0.0175
      52    0.0000  0.0000 -0.0001  0.0000 -0.0223 -0.0221
      53    0.0000 -0.0001 -0.0002  0.0000 -0.0086 -0.0085
      54    0.0000 -0.0004 -0.0003  0.0000  0.0088  0.0087
      55    0.0000 -0.0006 -0.0004  0.0000  0.0180  0.0178
      56    0.0000 -0.0007  0.0000 -0.0004  0.0151  0.0150
      57    0.0000 -0.0006  0.0000 -0.0004  0.0044  0.0046
      58    0.0000 -0.0002  0.0000 -0.0005 -0.0060 -0.0055
      59    0.0000  0.0000  0.0002 -0.0006 -0.0100 -0.0094
      60    0.0000  0.0000  0.0002 -0.0005 -0.0066 -0.0062
      61    0.0000  0.0000 -0.0003 -0.0002  0.0005  0.0003
      62    0.0000  0.0000 -0.0015 -0.0002  0.0066  0.0050
      63    0.0000  0.0000 -0.0031 -0.0010  0.0048  0.0088
      64    0.0000  0.0000 -0.0046 -0.0028  0.0006  0.0080
      65    0.0000  0.0000 -0.0057 -0.0048 -0.0040  0.0064
      66    0.0000  0.0000 -0.0060 -0.0056 -0.0056  0.0059
      67    0.0000  0.0000 -0.0052 -0.0041 -0.0045  0.0064
      68    0.0000  0.0000 -0.0022 -0.0012 -0.0016  0.0075
      69    0.0000  0.0000  0.0015  0.0012  0.0015  0.0079
      70    0.0000  0.0000  0.0035  0.0027  0.0034  0.0070
      71    0.0000  0.0000  0.0032  0.0031  0.0032  0.0053
      72    0.0000  0.0000  0.0015  0.0026  0.0018  0.0033
      73    0.0000  0.0000 -0.0001  0.0016  0.0002  0.0017
      74    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0006
      75    0.0000  0.0000 -0.0004  0.0000 -0.0004  0.0000
      76    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
      77    0.0000 -0.0005  0.0000 -0.0018  0.0013 -0.0001
      78    0.0000 -0.0008  0.0000 -0.0022  0.0000  0.0014
      79    0.0000 -0.0007  0.0000 -0.0012 -0.0003  0.0002
      80    0.0000  0.0000  0.0000  0.0000  0.0000 -0.0001
      81    0.0000  0.0005  0.0000  0.0007  0.0026  0.0023
      82    0.0000  0.0005  0.0000  0.0005  0.0057  0.0056
      83    0.0000  0.0000  0.0000  0.0000  0.0040  0.0040
      84    0.0000 -0.0004 -0.0004  0.0000 -0.0069 -0.0069
      85    0.0000 -0.0005 -0.0004  0.0000 -0.0232 -0.0232
      86    0.0000 -0.0003 -0.0003  0.0000 -0.0305 -0.0304
      87    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
      88    0.0000 -0.0002 -0.0002  0.0000  0.0439  0.0439
      89    0.0000 -0.0002 -0.0002  0.0000  0.1202  0.1201
      90    0.0000 -0.0001 -0.0001  0.0000  0.1876  0.1876
      91    0.0000  0.0000  0.0000  0.0000  0.2146  0.2146
      92    0.0000  0.0000  0.0000  0.0000  0.1944  0.1943
      93    0.0000 -0.0001 -0.0001  0.0000  0.1413  0.1413
      94    0.0000 -0.0002 -0.0002  0.0000  0.0748  0.0748
      95    0.0000 -0.0001 -0.0002  0.0000  0.0170  0.0170
      96    0.0000  0.0000 -0.0001  0.0000 -0.0166 -0.0164
      97    0.0000  0.0000 -0.0001  0.0000 -0.0228 -0.0225
      98    0.0000 -0.0001 -0.0002  0.0000 -0.0100 -0.0099
      99    0.0000 -0.0004 -0.0003  0.0000  0.0075  0.0074
     100    0.0000 -0.0006 -0.0004  0.0000  0.0176  0.0174
     101    0.0000 -0.0007  0.0000 -0.0004  0.0159  0.0158
     102    0.0000 -0.0006  0.0000 -0.0004  0.0059  0.0060
     103    0.0000 -0.0003  0.0000 -0.0005 -0.0049 -0.0044
     104    0.0000  0.0000  0.0001 -0.0006 -0.0099 -0.0093
     105    0.0000  0.0000  0.0003 -0.0005 -0.0075 -0.0070
     106    0.0000  0.0000 -0.0002 -0.0003 -0.0007 -0.0008
     107    0.0000  0.0000 -0.0012 -0.0002  0.0057  0.0045
     108    0.0000  0.0000 -0.0027 -0.0008  0.0052  0.0087
     109    0.0000  0.0000 -0.0043 -0.0024  0.0016  0.0083
     110    0.0000  0.0000 -0.0055 -0.0044 -0.0032  0.0067
     111    0.0000  0.0000 -0.0060 -0.0056 -0.0056  0.0059
     112    0.0000  0.0000 -0.0049 -0.0037 -0.0043  0.0066
     113    0.0000  0.0000 -0.0018 -0.0009 -0.0013  0.0076
     114    0.0000  0.0000  0.0018  0.0014  0.0017  0.0078
     115    0.0000  0.0000  0.0036  0.0028  0.0034  0.0069
     116    0.0000  0.0000  0.0031  0.0031  0.0032  0.0052
     117    0.0000  0.0000  0.0014  0.0025  0.0017  0.0032
     118    0.0000  0.0000 -0.0001  0.0016  0.0002  0.0017
     119    0.0000  0.0000 -0.0006  0.0007 -0.0005  0.0006
     120    0.0000  0.0000 -0.0004  0.0000 -0.0004  0.0000
     121    0.0000 -0.0002  0.0000 -0.0002 -0.0002 -0.0002
     122    0.0000 -0.0005  0.0000 -0.0018  0.0013 -0.0001
     123    0.0000 -0.0008  0.0000 -0.0022  0.0000  0.0014
     124    0.0000 -0.0007  0.0000 -0.0012 -0.0003  0.0002
     125    0.0000  0.0000  0.0000  0.0000  0.0000 -0.0001
     126    0.0000  0.0005  0.0000  0.0007  0.0026  0.0023
     127    0.0000  0.0005  0.0000  0.0005  0.0057  0.0056
     128    0.0000  0.0000  0.0000  0.0000  0.0040  0.0040
     129    0.0000 -0.0004 -0.0004  0.0000 -0.0069 -0.0069
     130    0.0000 -0.0005 -0.0004  0.0000 -0.0232 -0.0232
     131    0.0000 -0.0003 -0.0003  0.0000 -0.0305 -0.0304
     132    0.0000 -0.0002 -0.0002  0.0000 -0.0106 -0.0106
     133    0.0000 -0.0002 -0.0002  0.0000  0.0439  0.0439
     134    0.0000 -0.0002 -0.0002  0.0000  0.1202  0.1201
     135    0.0000 -0.0001 -0.0001  0.0000  0.1876  0.1876
     136    0.0000  0.0000  0.0000  0.0000  0.2146  0.2146
 Broadening   0.0400
       1    0.0000  0.0000  0.0000  0.0000  0.2154  0.2154
       2    0.0000  0.0000  0.0000  0.0000  0.1950  0.1950
       3    0.0000 -0.0001 -0.0001  0.0000  0.1416  0.1414
       4    0.0000 -0.0002 -0.0002  0.0000  0.0746  0.0745
       5    0.0000 -0.0001 -0.0002  0.0000  0.0166  0.0166
       6    0.0000  0.0000 -0.0002  0.0000 -0.0169 -0.0166
       7    0.0000  0.0000 -0.0002  0.0000 -0.0226 -0.0222
       8    0.0000 -0.0002 -0.0003  0.0000 -0.0095 -0.0093
       9    0.0000 -0.0004 -0.0003  0.0000  0.0082  0.0079
      10    0.0000 -0.0007 -0.0003  0.0000  0.0181  0.0175
      11    0.0000 -0.0008  0.0000 -0.0004  0.0159  0.0154
      12    0.0000 -0.0007  0.0000 -0.0005  0.0052  0.0054
      13    0.0000 -0.0003  0.0000 -0.0006 -0.0060 -0.0049
      14    0.0000  0.0000  0.0001 -0.0008 -0.0111 -0.0094
      15    0.0000  0.0000  0.0002 -0.0006 -0.0081 -0.0067
      16    0.0000  0.0000 -0.0003 -0.0003  0.0003 -0.0003
      17    0.0000  0.0000 -0.0014  0.0000  0.0094  0.0048
      18    0.0000  0.0000 -0.0029 -0.0005  0.0052  0.0158
      19    0.0000  0.0000 -0.0044 -0.0021  0.0015  0.0190
      20    0.0000  0.0000 -0.0055 -0.0040 -0.0031  0.0200
      21    0.0000  0.0000 -0.0060 -0.0050 -0.0050  0.0202
      22    0.0000  0.0000 -0.0053 -0.0037 -0.0042  0.0200
      23    0.0000  0.0000 -0.0025 -0.0009 -0.0016  0.0188
      24    0.0000  0.0000  0.0012  0.0015  0.0015  0.0163
      25    0.0000  0.0000  0.0034  0.0029  0.0034  0.0125
      26    0.0000  0.0000  0.0032  0.0032  0.0033  0.0082
      27    0.0000  0.0000  0.0015  0.0026  0.0019  0.0046
      28    0.0000  0.0000 -0.0001  0.0016  0.0003  0.0020
      29    0.0000  0.0000 -0.0007  0.0007 -0.0004  0.0006
      30    0.0000  0.0000 -0.0005  0.0000 -0.0004 -0.0001
      31    0.0000 -0.0003  0.0000 -0.0003 -0.0003 -0.0003
      32    0.0000 -0.0005  0.0000 -0.0019  0.0013 -0.0002
      33    0.0000 -0.0009  0.0000 -0.0023 -0.0002  0.0013
      34    0.0000 -0.0008  0.0000 -0.0013 -0.0005  0.0001
      35    0.0000 -0.0001  0.0000  0.0000  0.0000 -0.0001
      36    0.0000  0.0005  0.0000  0.0007  0.0027  0.0024
      37    0.0000  0.0005  0.0000  0.0005  0.0059  0.0056
      38    0.0000  0.0000  0.0000  0.0000  0.0041  0.0040
      39    0.0000 -0.0005 -0.0004  0.0000 -0.0070 -0.0069
      40    0.0000 -0.0006 -0.0005  0.0000 -0.0234 -0.0233
      41    0.0000 -0.0004 -0.0004  0.0000 -0.0305 -0.0304
      42    0.0000 -0.0003 -0.0003  0.0000 -0.0102 -0.0103
      43    0.0000 -0.0002 -0.0002  0.0000  0.0446  0.0444
      44    0.0000 -0.0002 -0.0001  0.0000  0.1211  0.1209
      45    0.0000 -0.0001  0.0000  0.0000  0.1885  0.1884
      46    0.0000  0.0000  0.0000  0.0000  0.2154  0.2154
      47    0.0000  0.0000  0.0000  0.0000  0.1948  0.1947
      48    0.0000 -0.0001 -0.0001  0.0000  0.1407  0.1406
      49    0.0000 -0.0002 -0.0002  0.0000  0.0733  0.0732
      50    0.0000 -0.0001 -0.0002  0.0000  0.0153  0.0154
      51    0.0000  0.0000 -0.0002  0.0000 -0.0175 -0.0172
      52    0.0000  0.0000 -0.0002  0.0000 -0.0224 -0.0220
      53    0.0000 -0.0002 -0.0003  0.0000 -0.0087 -0.0085
      54    0.0000 -0.0004 -0.0003  0.0000  0.0090  0.0087
      55    0.0000 -0.0007 -0.0004  0.0000  0.0183  0.0177
      56    0.0000 -0.0008  0.0000 -0.0004  0.0154  0.0149
      57    0.0000 -0.0006  0.0000 -0.0005  0.0044  0.0046
      58    0.0000 -0.0002  0.0000 -0.0007 -0.0067 -0.0055
      59    0.0000  0.0000  0.0001 -0.0008 -0.0112 -0.0094
      60    0.0000  0.0000  0.0002 -0.0006 -0.0075 -0.0062
      61    0.0000  0.0000 -0.0004 -0.0002  0.0013  0.0003
      62    0.0000  0.0000 -0.0015  0.0000  0.0103  0.0050
      63    0.0000  0.0000 -0.0031 -0.0007  0.0050  0.0163
      64    0.0000  0.0000 -0.0046 -0.0023  0.0010  0.0192
      65    0.0000  0.0000 -0.0056 -0.0042 -0.0035  0.0201
      66    0.0000  0.0000 -0.0060 -0.0050 -0.0050  0.0202
      67    0.0000  0.0000 -0.0052 -0.0035 -0.0040  0.0199
      68    0.0000  0.0000 -0.0022 -0.0007 -0.0013  0.0187
      69    0.0000  0.0000  0.0014  0.0016  0.0017  0.0161
      70    0.0000  0.0000  0.0035  0.0029  0.0034  0.0122
      71    0.0000  0.0000  0.0031  0.0032  0.0033  0.0080
      72    0.0000  0.0000  0.0014  0.0026  0.0018  0.0044
      73    0.0000  0.0000 -0.0001  0.0016  0.0003  0.0020
      74    0.0000  0.0000 -0.0007  0.0006 -0.0004  0.0006
      75    0.0000  0.0000 -0.0005  0.0000 -0.0004 -0.0001
      76    0.0000 -0.0003  0.0000 -0.0003 -0.0003 -0.0003
      77    0.0000 -0.0005  0.0000 -0.0019  0.0013 -0.0002
      78    0.0000 -0.0009  0.0000 -0.0023 -0.0002  0.0013
      79    0.0000 -0.0008  0.0000 -0.0013 -0.0005  0.0001
      80    0.0000 -0.0001  0.0000  0.0000  0.0000 -0.0001
      81    0.0000  0.0005  0.0000  0.0007  0.0027  0.0024
      82    0.0000  0.0005  0.0000  0.0005  0.0059  0.0056
      83    0.0000  0.0000  0.0000  0.0000  0.0041  0.0040
      84    0.0000 -0.0005 -0.0004  0.0000 -0.0070 -0.0069
      85    0.0000 -0.0006 -0.0005  0.0000 -0.0234 -0.0233
      86    0.0000 -0.0004 -0.0004  0.0000 -0.0305 -0.0304
      87    0.0000 -0.0003 -0.0003  0.0000 -0.0102 -0.0103
      88    0.0000 -0.0002 -0.0002  0.0000  0.0446  0.0444
      89    0.0000 -0.0002 -0.0001  0.0000  0.1211  0.1209
      90    0.0000 -0.0001  0.0000  0.0000  0.1885  0.1884
      91    0.0000  0.0000  0.0000  0.0000  0.2154  0.2154
      92    0.0000  0.0000  0.0000  0.0000  0.1952  0.1952
      93    0.0000 -0.0001 -0.0001  0.0000  0.1422  0.1421
      94    0.0000 -0.0002 -0.0002  0.0000  0.0756  0.0754
      95    0.0000 -0.0001 -0.0002  0.0000  0.0175  0.0175
      96    0.0000 -0.0001 -0.0002  0.0000 -0.0164 -0.0161
      97    0.0000  0.0000 -0.0002  0.0000 -0.0228 -0.0224
      98    0.0000 -0.0002 -0.0003  0.0000 -0.0101 -0.0099
      99    0.0000 -0.0004 -0.0003  0.0000  0.0075  0.0073
     100    0.0000 -0.0007 -0.0003  0.0000  0.0179  0.0173
     101    0.0000 -0.0008  0.0000 -0.0004  0.0163  0.0158
     102    0.0000 -0.0007  0.0000 -0.0005  0.0059  0.0060
     103    0.0000 -0.0003  0.0000 -0.0006 -0.0055 -0.0044
     104    0.0000  0.0000  0.0001 -0.0008 -0.0111 -0.0093
     105    0.0000  0.0000  0.0002 -0.0006 -0.0085 -0.0071
     106    0.0000  0.0000 -0.0002 -0.0003 -0.0004 -0.0008
     107    0.0000  0.0000 -0.0013  0.0000  0.0088  0.0045
     108    0.0000  0.0000 -0.0028 -0.0005  0.0054  0.0154
     109    0.0000  0.0000 -0.0043 -0.0019  0.0020  0.0188
     110    0.0000  0.0000 -0.0055 -0.0038 -0.0027  0.0200
     111    0.0000  0.0000 -0.0060 -0.0050 -0.0050  0.0202
     112    0.0000  0.0000 -0.0049 -0.0031 -0.0038  0.0199
     113    0.0000  0.0000 -0.0018 -0.0004 -0.0010  0.0185
     114    0.0000  0.0000  0.0017  0.0018  0.0019  0.0157
     115    0.0000  0.0000  0.0035  0.0030  0.0035  0.0119
     116    0.0000  0.0000  0.0031  0.0032  0.0032  0.0078
     117    0.0000  0.0000  0.0013  0.0026  0.0017  0.0043
     118    0.0000  0.0000 -0.0002  0.0016  0.0002  0.0019
     119    0.0000  0.0000 -0.0007  0.0006 -0.0005  0.0005
     120    0.0000  0.0000 -0.0005  0.0000 -0.0004 -0.0001
     121    0.0000 -0.0003  0.0000 -0.0003 -0.0003 -0.0003
     122    0.0000 -0.0005  0.0000 -0.0019  0.0013 -0.0002
     123    0.0000 -0.0009  0.0000 -0.0023 -0.0002  0.0013
     124    0.0000 -0.0008  0.0000 -0.0013 -0.0005  0.0001
     125    0.0000 -0.0001  0.0000  0.0000  0.0000 -0.0001
     126    0.0000  0.0005  0.0000  0.0007  0.0027  0.0024
     127    0.0000  0.0005  0.0000  0.0005  0.0059  0.0056
     128    0.0000  0.0000  0.0000  0.0000  0.0041  0.0040
     129    0.0000 -0.0005 -0.0004  0.0000 -0.0070 -0.0069
     130    0.0000 -0.0006 -0.0005  0.0000 -0.0234 -0.0233
     131    0.0000 -0.0004 -0.0004  0.0000 -0.0305 -0.0304
     132    0.0000 -0.0003 -0.0003  0.0000 -0.0102 -0.0103
     133    0.0000 -0.0002 -0.0002  0.0000  0.0446  0.0444
     134    0.0000 -0.0002 -0.0001  0.0000  0.1211  0.1209
     135    0.0000 -0.0001  0.0000  0.0000  0.1885  0.1884
     136    0.0000  0.0000  0.0000  0.0000  0.2154  0.2154
 Broadening   0.0450
       1    0.0000  0.0000  0.0000  0.0000  0.2164  0.2164
       2    0.0000  0.0000  0.0000  0.0000  0.1962  0.1961
       3    0.0000 -0.0001 -0.0001  0.0000  0.1430  0.1427
       4    0.0000 -0.0001 -0.0002  0.0000  0.0763  0.0758
       5    0.0000 -0.0001 -0.0003  0.0000  0.0182  0.0179
       6    0.0000  0.0000 -0.0003  0.0000 -0.0157 -0.0155
       7    0.0000 -0.0001 -0.0003  0.0000 -0.0220 -0.0216
       8    0.0000 -0.0002 -0.0003  0.0000 -0.0093 -0.0092
       9    0.0000 -0.0005 -0.0003  0.0000  0.0082  0.0077
      10    0.0000 -0.0007 -0.0003  0.0000  0.0183  0.0172
      11    0.0000 -0.0008  0.0000 -0.0004  0.0162  0.0152
      12    0.0000 -0.0007  0.0000 -0.0005  0.0053  0.0053
      13    0.0000 -0.0003  0.0000 -0.0008 -0.0065 -0.0049
      14    0.0000  0.0000  0.0001 -0.0009 -0.0119 -0.0094
      15    0.0000  0.0000  0.0002 -0.0007 -0.0084 -0.0068
      16    0.0000  0.0000 -0.0003 -0.0002  0.0020 -0.0004
      17    0.0000  0.0000 -0.0014  0.0002  0.0146  0.0048
      18    0.0000  0.0000 -0.0029 -0.0001  0.0055  0.0256
      19    0.0000  0.0000 -0.0044 -0.0014  0.0021  0.0333
      20    0.0000  0.0000 -0.0055 -0.0031 -0.0023  0.0377
      21    0.0000  0.0000 -0.0059 -0.0041 -0.0041  0.0391
      22    0.0000  0.0000 -0.0052 -0.0028 -0.0034  0.0380
      23    0.0000  0.0000 -0.0024 -0.0001 -0.0011  0.0339
      24    0.0000  0.0000  0.0012  0.0021  0.0017  0.0274
      25    0.0000  0.0000  0.0033  0.0032  0.0034  0.0194
      26    0.0000  0.0000  0.0031  0.0033  0.0033  0.0118
      27    0.0000  0.0000  0.0014  0.0026  0.0019  0.0058
      28    0.0000  0.0000 -0.0002  0.0016  0.0004  0.0021
      29    0.0000  0.0000 -0.0007  0.0006 -0.0004  0.0004
      30    0.0000  0.0000 -0.0005 -0.0001 -0.0004 -0.0002
      31    0.0000 -0.0003  0.0000 -0.0003 -0.0003 -0.0003
      32    0.0000 -0.0006  0.0000 -0.0020  0.0012 -0.0003
      33    0.0000 -0.0009  0.0000 -0.0024 -0.0004  0.0012
      34    0.0000 -0.0008  0.0000 -0.0014 -0.0007  0.0000
      35    0.0000 -0.0002  0.0000  0.0000  0.0000 -0.0002
      36    0.0000  0.0004  0.0000  0.0007  0.0029  0.0024
      37    0.0000  0.0004  0.0000  0.0005  0.0060  0.0056
      38    0.0000 -0.0001  0.0000 -0.0001  0.0041  0.0040
      39    0.0000 -0.0005 -0.0005  0.0000 -0.0070 -0.0070
      40    0.0000 -0.0006 -0.0006  0.0000 -0.0231 -0.0230
      41    0.0000 -0.0005 -0.0004  0.0000 -0.0296 -0.0297
      42    0.0000 -0.0003 -0.0003  0.0000 -0.0088 -0.0092
      43    0.0000 -0.0002 -0.0002  0.0000  0.0464  0.0457
      44    0.0000 -0.0001 -0.0001  0.0000  0.1226  0.1221
      45    0.0000  0.0000  0.0000  0.0000  0.1897  0.1895
      46    0.0000  0.0000  0.0000  0.0000  0.2164  0.2164
      47    0.0000  0.0000  0.0000  0.0000  0.1959  0.1958
      48    0.0000 -0.0001 -0.0001  0.0000  0.1422  0.1418
      49    0.0000 -0.0001 -0.0002  0.0000  0.0750  0.0745
      50    0.0000 -0.0001 -0.0003  0.0000  0.0169  0.0167
      51    0.0000  0.0000 -0.0003  0.0000 -0.0163 -0.0162
      52    0.0000 -0.0001 -0.0003  0.0000 -0.0218 -0.0214
      53    0.0000 -0.0002 -0.0003  0.0000 -0.0085 -0.0084
      54    0.0000 -0.0005 -0.0003  0.0000  0.0090  0.0085
      55    0.0000 -0.0007 -0.0003  0.0000  0.0185  0.0174
      56    0.0000 -0.0008  0.0000 -0.0004  0.0157  0.0147
      57    0.0000 -0.0007  0.0000 -0.0005  0.0044  0.0045
      58    0.0000 -0.0003  0.0000 -0.0008 -0.0072 -0.0055
      59    0.0000  0.0000  0.0001 -0.0009 -0.0120 -0.0094
      60    0.0000  0.0000  0.0002 -0.0007 -0.0077 -0.0063
      61    0.0000  0.0000 -0.0004 -0.0002  0.0032  0.0003
      62    0.0000  0.0000 -0.0016  0.0002  0.0159  0.0051
      63    0.0000  0.0000 -0.0031 -0.0002  0.0053  0.0267
      64    0.0000  0.0000 -0.0045 -0.0016  0.0015  0.0340
      65    0.0000  0.0000 -0.0056 -0.0033 -0.0027  0.0380
      66    0.0000  0.0000 -0.0059 -0.0041 -0.0041  0.0391
      67    0.0000  0.0000 -0.0051 -0.0026 -0.0032  0.0377
      68    0.0000  0.0000 -0.0022  0.0001 -0.0008  0.0335
      69    0.0000  0.0000  0.0014  0.0022  0.0019  0.0269
      70    0.0000  0.0000  0.0033  0.0033  0.0035  0.0190
      71    0.0000  0.0000  0.0030  0.0033  0.0032  0.0115
      72    0.0000  0.0000  0.0013  0.0026  0.0018  0.0057
      73    0.0000  0.0000 -0.0002  0.0015  0.0004  0.0020
      74    0.0000  0.0000 -0.0007  0.0005 -0.0004  0.0003
      75    0.0000  0.0000 -0.0005 -0.0001 -0.0004 -0.0002
      76    0.0000 -0.0003  0.0000 -0.0003 -0.0003 -0.0003
      77    0.0000 -0.0006  0.0000 -0.0020  0.0012 -0.0003
      78    0.0000 -0.0009  0.0000 -0.0024 -0.0004  0.0012
      79    0.0000 -0.0008  0.0000 -0.0014 -0.0007  0.0000
      80    0.0000 -0.0002  0.0000  0.0000  0.0000 -0.0002
      81    0.0000  0.0004  0.0000  0.0007  0.0029  0.0024
      82    0.0000  0.0004  0.0000  0.0005  0.0060  0.0056
      83    0.0000 -0.0001  0.0000 -0.0001  0.0041  0.0040
      84    0.0000 -0.0005 -0.0005  0.0000 -0.0070 -0.0070
      85    0.0000 -0.0006 -0.0006  0.0000 -0.0231 -0.0230
      86    0.0000 -0.0005 -0.0004  0.0000 -0.0296 -0.0297
      87    0.0000 -0.0003 -0.0003  0.0000 -0.0088 -0.0092
      88    0.0000 -0.0002 -0.0002  0.0000  0.0464  0.0457
      89    0.0000 -0.0001 -0.0001  0.0000  0.1226  0.1221
      90    0.0000  0.0000  0.0000  0.0000  0.1897  0.1895
      91    0.0000  0.0000  0.0000  0.0000  0.2164  0.2164
      92    0.0000  0.0000  0.0000  0.0000  0.1964  0.1962
      93    0.0000 -0.0001 -0.0001  0.0000  0.1436  0.1433
      94    0.0000 -0.0001 -0.0002  0.0000  0.0772  0.0768
      95    0.0000 -0.0001 -0.0003  0.0000  0.0191  0.0189
      96    0.0000  0.0000 -0.0003  0.0000 -0.0152 -0.0151
      97    0.0000 -0.0001 -0.0003  0.0000 -0.0221 -0.0218
      98    0.0000 -0.0002 -0.0003  0.0000 -0.0099 -0.0097
      99    0.0000 -0.0005 -0.0003  0.0000  0.0076  0.0071
     100    0.0000 -0.0007 -0.0003  0.0000  0.0181  0.0171
     101    0.0000 -0.0008  0.0000 -0.0004  0.0166  0.0156
     102    0.0000 -0.0007  0.0000 -0.0005  0.0060  0.0059
     103    0.0000 -0.0003  0.0000 -0.0008 -0.0059 -0.0044
     104    0.0000  0.0000  0.0001 -0.0009 -0.0118 -0.0093
     105    0.0000  0.0000  0.0002 -0.0008 -0.0089 -0.0071
     106    0.0000  0.0000 -0.0003 -0.0003  0.0011 -0.0008
     107    0.0000  0.0000 -0.0013  0.0002  0.0136  0.0046
     108    0.0000  0.0000 -0.0028  0.0000  0.0057  0.0248
     109    0.0000  0.0000 -0.0043 -0.0013  0.0025  0.0328
     110    0.0000  0.0000 -0.0054 -0.0030 -0.0019  0.0374
     111    0.0000  0.0000 -0.0059 -0.0041 -0.0041  0.0391
     112    0.0000  0.0000 -0.0048 -0.0023 -0.0030  0.0374
     113    0.0000  0.0000 -0.0018  0.0003 -0.0006  0.0329
     114    0.0000  0.0000  0.0016  0.0023  0.0021  0.0262
     115    0.0000  0.0000  0.0034  0.0033  0.0035  0.0183
     116    0.0000  0.0000  0.0029  0.0033  0.0032  0.0110
     117    0.0000  0.0000  0.0012  0.0025  0.0017  0.0054
     118    0.0000  0.0000 -0.0002  0.0015  0.0003  0.0019
     119    0.0000  0.0000 -0.0007  0.0005 -0.0004  0.0003
     120    0.0000  0.0000 -0.0005 -0.0001 -0.0004 -0.0002
     121    0.0000 -0.0003  0.0000 -0.0003 -0.0003 -0.0003
     122    0.0000 -0.0006  0.0000 -0.0020  0.0012 -0.0003
     123    0.0000 -0.0009  0.0000 -0.0024 -0.0004  0.0012
     124    0.0000 -0.0008  0.0000 -0.0014 -0.0007  0.0000
     125    0.0000 -0.0002  0.0000  0.0000  0.0000 -0.0002
     126    0.0000  0.0004  0.0000  0.0007  0.0029  0.0024
     127    0.0000  0.0004  0.0000  0.0005  0.0060  0.0056
     128    0.0000 -0.0001  0.0000 -0.0001  0.0041  0.0040
     129    0.0000 -0.0005 -0.0005  0.0000 -0.0070 -0.0070
     130    0.0000 -0.0006 -0.0006  0.0000 -0.0231 -0.0230
     131    0.0000 -0.0005 -0.0004  0.0000 -0.0296 -0.0297
     132    0.0000 -0.0003 -0.0003  0.0000 -0.0088 -0.0092
     133    0.0000 -0.0002 -0.0002  0.0000  0.0464  0.0457
     134    0.0000 -0.0001 -0.0001  0.0000  0.1226  0.1221
     135    0.0000  0.0000  0.0000  0.0000  0.1897  0.1895
     136    0.0000  0.0000  0.0000  0.0000  0.2164  0.2164
 Broadening   0.0500
       1    0.0000  0.0000  0.0000  0.0000  0.2176  0.2176
       2    0.0000  0.0000  0.0000  0.0000  0.1976  0.1974
       3    0.0000 -0.0001 -0.0001  0.0000  0.1453  0.1445
       4    0.0000 -0.0001 -0.0002  0.0000  0.0793  0.0782
       5    0.0000 -0.0001 -0.0002  0.0000  0.0215  0.0204
       6    0.0000  0.0000 -0.0003  0.0000 -0.0128 -0.0134
       7    0.0000 -0.0001 -0.0004  0.0000 -0.0201 -0.0203
       8    0.0000 -0.0002 -0.0004  0.0000 -0.0084 -0.0087
       9    0.0000 -0.0005 -0.0004  0.0000  0.0084  0.0074
      10    0.0000 -0.0008 -0.0004  0.0000  0.0183  0.0166
      11    0.0000 -0.0009  0.0000 -0.0004  0.0163  0.0147
      12    0.0000 -0.0007  0.0000 -0.0006  0.0055  0.0051
      13    0.0000 -0.0003  0.0000 -0.0009 -0.0062 -0.0049
      14    0.0000  0.0000  0.0001 -0.0010 -0.0115 -0.0093
      15    0.0000  0.0000  0.0002 -0.0008 -0.0071 -0.0067
      16    0.0000  0.0000 -0.0003 -0.0001  0.0055 -0.0004
      17    0.0000  0.0000 -0.0014  0.0005  0.0218  0.0049
      18    0.0000  0.0000 -0.0029  0.0004  0.0059  0.0375
      19    0.0000  0.0000 -0.0043 -0.0006  0.0028  0.0498
      20    0.0000  0.0000 -0.0053 -0.0020 -0.0013  0.0575
      21    0.0000  0.0000 -0.0058 -0.0029 -0.0029  0.0602
      22    0.0000  0.0000 -0.0051 -0.0017 -0.0023  0.0581
      23    0.0000  0.0000 -0.0024  0.0008 -0.0004  0.0509
      24    0.0000  0.0000  0.0011  0.0027  0.0020  0.0399
      25    0.0000  0.0000  0.0031  0.0035  0.0034  0.0273
      26    0.0000  0.0000  0.0028  0.0034  0.0032  0.0156
      27    0.0000  0.0000  0.0012  0.0025  0.0018  0.0069
      28    0.0000  0.0000 -0.0003  0.0014  0.0005  0.0019
      29    0.0000  0.0000 -0.0008  0.0004 -0.0003 -0.0002
      30    0.0000  0.0000 -0.0006 -0.0002 -0.0004 -0.0005
      31    0.0000 -0.0004  0.0000 -0.0004 -0.0004 -0.0004
      32    0.0000 -0.0006  0.0000 -0.0020  0.0011 -0.0004
      33    0.0000 -0.0010  0.0000 -0.0024 -0.0005  0.0011
      34    0.0000 -0.0008  0.0000 -0.0014 -0.0008 -0.0001
      35    0.0000 -0.0002  0.0000 -0.0001  0.0000 -0.0002
      36    0.0000  0.0003  0.0000  0.0006  0.0029  0.0023
      37    0.0000  0.0003  0.0000  0.0004  0.0059  0.0055
      38    0.0000 -0.0002  0.0000 -0.0001  0.0039  0.0038
      39    0.0000 -0.0006 -0.0006  0.0000 -0.0069 -0.0068
      40    0.0000 -0.0007 -0.0006  0.0000 -0.0220 -0.0222
      41    0.0000 -0.0005 -0.0005  0.0000 -0.0273 -0.0280
      42    0.0000 -0.0003 -0.0003  0.0000 -0.0056 -0.0069
      43    0.0000 -0.0002 -0.0001  0.0000  0.0496  0.0482
      44    0.0000 -0.0001 -0.0001  0.0000  0.1251  0.1242
      45    0.0000  0.0000  0.0000  0.0000  0.1913  0.1910
      46    0.0000  0.0000  0.0000  0.0000  0.2176  0.2176
      47    0.0000  0.0000  0.0000  0.0000  0.1974  0.1972
      48    0.0000 -0.0001 -0.0001  0.0000  0.1444  0.1437
      49    0.0000 -0.0001 -0.0002  0.0000  0.0780  0.0769
      50    0.0000 -0.0001 -0.0002  0.0000  0.0202  0.0192
      51    0.0000  0.0000 -0.0003  0.0000 -0.0134 -0.0140
      52    0.0000 -0.0001 -0.0004  0.0000 -0.0199 -0.0201
      53    0.0000 -0.0002 -0.0004  0.0000 -0.0076 -0.0080
      54    0.0000 -0.0005 -0.0004  0.0000  0.0092  0.0082
      55    0.0000 -0.0008 -0.0004  0.0000  0.0185  0.0168
      56    0.0000 -0.0009  0.0000 -0.0004  0.0158  0.0142
      57    0.0000 -0.0007  0.0000 -0.0006  0.0046  0.0043
      58    0.0000 -0.0003  0.0000 -0.0009 -0.0069 -0.0055
      59    0.0000  0.0000  0.0001 -0.0010 -0.0115 -0.0093
      60    0.0000  0.0000  0.0001 -0.0007 -0.0062 -0.0062
      61    0.0000  0.0000 -0.0004 -0.0001  0.0070  0.0003
      62    0.0000  0.0000 -0.0016  0.0005  0.0236  0.0052
      63    0.0000  0.0000 -0.0031  0.0004  0.0057  0.0391
      64    0.0000  0.0000 -0.0044 -0.0007  0.0023  0.0510
      65    0.0000  0.0000 -0.0054 -0.0022 -0.0016  0.0582
      66    0.0000  0.0000 -0.0058 -0.0029 -0.0029  0.0602
      67    0.0000  0.0000 -0.0049 -0.0015 -0.0022  0.0577
      68    0.0000  0.0000 -0.0021  0.0009 -0.0002  0.0502
      69    0.0000  0.0000  0.0013  0.0027  0.0021  0.0391
      70    0.0000  0.0000  0.0031  0.0035  0.0034  0.0265
      71    0.0000  0.0000  0.0028  0.0033  0.0031  0.0151
      72    0.0000  0.0000  0.0012  0.0025  0.0018  0.0067
      73    0.0000  0.0000 -0.0003  0.0014  0.0004  0.0018
      74    0.0000  0.0000 -0.0008  0.0004 -0.0003 -0.0002
      75    0.0000  0.0000 -0.0006 -0.0002 -0.0004 -0.0005
      76    0.0000 -0.0004  0.0000 -0.0004 -0.0004 -0.0004
      77    0.0000 -0.0006  0.0000 -0.0020  0.0011 -0.0004
      78    0.0000 -0.0010  0.0000 -0.0024 -0.0005  0.0011
      79    0.0000 -0.0008  0.0000 -0.0014 -0.0008 -0.0001
      80    0.0000 -0.0002  0.0000 -0.0001  0.0000 -0.0002
      81    0.0000  0.0003  0.0000  0.0006  0.0029  0.0023
      82    0.0000  0.0003  0.0000  0.0004  0.0059  0.0055
      83    0.0000 -0.0002  0.0000 -0.0001  0.0039  0.0038
      84    0.0000 -0.0006 -0.0006  0.0000 -0.0069 -0.0068
      85    0.0000 -0.0007 -0.0006  0.0000 -0.0220 -0.0222
      86    0.0000 -0.0005 -0.0005  0.0000 -0.0273 -0.0280
      87    0.0000 -0.0003 -0.0003  0.0000 -0.0056 -0.0069
      88    0.0000 -0.0002 -0.0001  0.0000  0.0496  0.0482
      89    0.0000 -0.0001 -0.0001  0.0000  0.1251  0.1242
      90    0.0000  0.0000  0.0000  0.0000  0.1913  0.1910
      91    0.0000  0.0000  0.0000  0.0000  0.2176  0.2176
      92    0.0000  0.0000  0.0000  0.0000  0.1978  0.1976
      93    0.0000 -0.0001 -0.0001  0.0000  0.1459  0.1452
      94    0.0000 -0.0001 -0.0002  0.0000  0.0803  0.0792
      95    0.0000 -0.0001 -0.0002  0.0000  0.0224  0.0214
      96    0.0000  0.0000 -0.0003  0.0000 -0.0123 -0.0129
      97    0.0000 -0.0001 -0.0004  0.0000 -0.0202 -0.0204
      98    0.0000 -0.0002 -0.0004  0.0000 -0.0089 -0.0093
      99    0.0000 -0.0005 -0.0004  0.0000  0.0079  0.0069
     100    0.0000 -0.0008 -0.0004  0.0000  0.0181  0.0165
     101    0.0000 -0.0009  0.0000 -0.0004  0.0166  0.0150
     102    0.0000 -0.0007  0.0000 -0.0006  0.0062  0.0057
     103    0.0000 -0.0003  0.0000 -0.0008 -0.0056 -0.0044
     104    0.0000  0.0000  0.0001 -0.0010 -0.0114 -0.0092
     105    0.0000  0.0000  0.0002 -0.0008 -0.0077 -0.0071
     106    0.0000  0.0000 -0.0003 -0.0002  0.0044 -0.0008
     107    0.0000  0.0000 -0.0013  0.0004  0.0205  0.0046
     108    0.0000  0.0000 -0.0028  0.0005  0.0060  0.0363
     109    0.0000  0.0000 -0.0042 -0.0004  0.0032  0.0489
     110    0.0000  0.0000 -0.0052 -0.0019 -0.0009  0.0571
     111    0.0000  0.0000 -0.0058 -0.0029 -0.0029  0.0602
     112    0.0000  0.0000 -0.0047 -0.0012 -0.0020  0.0570
     113    0.0000  0.0000 -0.0018  0.0012  0.0001  0.0492
     114    0.0000  0.0000  0.0015  0.0029  0.0023  0.0379
     115    0.0000  0.0000  0.0032  0.0036  0.0034  0.0256
     116    0.0000  0.0000  0.0027  0.0033  0.0030  0.0144
     117    0.0000  0.0000  0.0011  0.0024  0.0017  0.0063
     118    0.0000  0.0000 -0.0003  0.0013  0.0004  0.0016
     119    0.0000  0.0000 -0.0008  0.0004 -0.0003 -0.0002
     120    0.0000  0.0000 -0.0006 -0.0002 -0.0004 -0.0005
     121    0.0000 -0.0004  0.0000 -0.0004 -0.0004 -0.0004
     122    0.0000 -0.0006  0.0000 -0.0020  0.0011 -0.0004
     123    0.0000 -0.0010  0.0000 -0.0024 -0.0005  0.0011
     124    0.0000 -0.0008  0.0000 -0.0014 -0.0008 -0.0001
     125    0.0000 -0.0002  0.0000 -0.0001  0.0000 -0.0002
     126    0.0000  0.0003  0.0000  0.0006  0.0029  0.0023
     127    0.0000  0.0003  0.0000  0.0004  0.0059  0.0055
     128    0.0000 -0.0002  0.0000 -0.0001  0.0039  0.0038
     129    0.0000 -0.0006 -0.0006  0.0000 -0.0069 -0.0068
     130    0.0000 -0.0007 -0.0006  0.0000 -0.0220 -0.0222
     131    0.0000 -0.0005 -0.0005  0.0000 -0.0273 -0.0280
     132    0.0000 -0.0003 -0.0003  0.0000 -0.0056 -0.0069
     133    0.0000 -0.0002 -0.0001  0.0000  0.0496  0.0482
     134    0.0000 -0.0001 -0.0001  0.0000  0.1251  0.1242
     135    0.0000  0.0000  0.0000  0.0000  0.1913  0.1910
     136    0.0000  0.0000  0.0000  0.0000  0.2176  0.2176
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  Electron-phonon coupling constant, lambda 
 
 Broadening   0.0050 lambda       0.1258 dos_el   0.0496
 Broadening   0.0100 lambda       0.0347 dos_el   0.0581
 Broadening   0.0150 lambda       0.0215 dos_el   0.0873
 Broadening   0.0200 lambda       0.0155 dos_el   0.1168
 Broadening   0.0250 lambda       0.0114 dos_el   0.1467
 Broadening   0.0300 lambda       0.0090 dos_el   0.1771
 Broadening   0.0350 lambda       0.0083 dos_el   0.2082
 Broadening   0.0400 lambda       0.0092 dos_el   0.2402
 Broadening   0.0450 lambda       0.0112 dos_el   0.2735
 Broadening   0.0500 lambda       0.0141 dos_el   0.3086

From janfelix.binder at epfl.ch  Tue Jan 19 10:35:11 2010
From: janfelix.binder at epfl.ch (Jan Felix Binder)
Date: Tue, 19 Jan 2010 10:35:11 +0100
Subject: [Pw_forum] spinpolarized wannier90 calculations
Message-ID: <4B557CCF.7050807@epfl.ch>

Hello,
is it still possible to calculate Wannier functions for spin polarized 
systems?
I ask, because the examples for the this cases are removed from the QE 
4.1.2 package.

I also tried to calculate for this case and get an unspecified error 
message during the pw2wannier.x run.
  Spin CASE ( up )

  Wannier mode is: standalone

  -----------------
  *** Reading nnkp
  -----------------

  Checking info from wannier.nnkp file

  - Real lattice is ok
  - Reciprocal lattice is ok
  Something wrong!
  numk=           1  iknum=           0

Thanks a lot

Felix Binder
EPFL (Lausanne)

From giannozz at democritos.it  Tue Jan 19 11:25:15 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 19 Jan 2010 11:25:15 +0100
Subject: [Pw_forum] about electron phonon coupling
In-Reply-To: <da7526cb1001190029i1e9faa70l8ac8b3dabec2053a@mail.gmail.com>
References: <da7526cb1001190029i1e9faa70l8ac8b3dabec2053a@mail.gmail.com>
Message-ID: <AF18D89D-8718-4ED2-B6A9-FE27088AAAFB@democritos.it>


On Jan 19, 2010, at 9:29 , ??? wrote:


> 1, What is the unit of Gaussian broadening? Ry, Hatree, or eV?

Gaussian broadening are everywhere in Ry

> 2, There are ten different broadening (0.005-0.05).  Which broadening
> should be chosen?

the smallest that yields converged values for the number of k-points
you can afford

> [...] in QE4.1, pw.x can not do 'calculation=phonon' job.
> Is there any other alternative method to calculate the el-ph on a
> special q point?

no, you have to implement it by yourself

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 yanaris.garcia at gmail.com  Tue Jan 19 11:28:52 2010
From: yanaris.garcia at gmail.com (Nany)
Date: Tue, 19 Jan 2010 11:28:52 +0100
Subject: [Pw_forum] problem with hybrid functionals and ionic steps
In-Reply-To: <4f2e6e11001181053n7a748916k71fa2b207f217f90@mail.gmail.com>
References: <4f2e6e11001181053n7a748916k71fa2b207f217f90@mail.gmail.com>
Message-ID: <4f2e6e11001190228u94dee3bhe702fc3dfde61583@mail.gmail.com>

Dear all,

I tried to use the hybrid functionals implemented in the ESPRESSO
> (B3LYP,PBE0 and HF) in some full optimization calculations(vc-relax) and I
> don't understand how the nstep variable works. When I perform LDA
> calculation QE stops after nstep optimizations steps. However,by using
> hybrid functionals, I don't know how to control the number of ionic steps,
> i.e., QE continues in the case that the number of steps is larger than
> nsteps. What can I do?
> Some suggestions???
>
> Thanks to all
> Best regard
>

Yanaris Ortega Garcia
PhD Student
Department of Chemistry-Physics
University of Seville
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From giannozz at democritos.it  Tue Jan 19 11:29:33 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 19 Jan 2010 11:29:33 +0100
Subject: [Pw_forum] degauss in DOS calculation.
In-Reply-To: <463882479.16877@nudt.edu.cn>
References: <463882479.16877@nudt.edu.cn>
Message-ID: <016EFDB4-C1E2-4615-A405-A23251375596@democritos.it>


On Jan 19, 2010, at 7:27 , Jiayu Dai wrote:

> Thanks a lot. The figures of DOS using huge smearing is very  
> different.

if you use a huge smearing, you get a hugely smeared DOS

> So, i do not think we can use the "tetrahedra" method to calculate  
> the DOS
> now.

why not?

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  Tue Jan 19 11:33:58 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 19 Jan 2010 11:33:58 +0100
Subject: [Pw_forum] problem with hybrid functionals and ionic steps
In-Reply-To: <4f2e6e11001190228u94dee3bhe702fc3dfde61583@mail.gmail.com>
References: <4f2e6e11001181053n7a748916k71fa2b207f217f90@mail.gmail.com>
	<4f2e6e11001190228u94dee3bhe702fc3dfde61583@mail.gmail.com>
Message-ID: <DC255458-87A8-4B35-B9F8-450DEB6DAA27@democritos.it>


On Jan 19, 2010, at 11:28 , Nany wrote:

> However,by using hybrid functionals, I don't know how to control  
> the number of ionic steps, i.e., QE continues in the case that the  
> number of steps is larger than nsteps. What can I do?

This sounds to me very strange, since hybrid functionals have  
strictly nothing to do
with ionic optimization steps. Anyway, you can stop the code when it  
looks converged

> Some suggestions???

do not repost the same question. If nobody answered, maybe your question
wasn't well posed, so you might at least try to ask the same question  
in a
different way

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  Tue Jan 19 11:36:40 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 19 Jan 2010 11:36:40 +0100
Subject: [Pw_forum] doubt in ph.x and matdyn.x
In-Reply-To: <3a749911001180013u7c49f4b1gcd8ae9abb82530f7@mail.gmail.com>
References: <3a749911001180013u7c49f4b1gcd8ae9abb82530f7@mail.gmail.com>
Message-ID: <3D2A9AFA-1637-4F8B-A652-11575BB52FE1@democritos.it>


On Jan 18, 2010, at 9:13 , Bipul Rakshit wrote:

> when i plot the frequencies (*.freq file), given after running  
> matdyn.x file,
> using the above high symmetry points, the dispersion is all  
> positive (the
> frequencies are all positive)
>
> But when I am doing single q=0.3333 0.57735  0.0000 point  
> calculation in
> my graph.ph.in file. For this perticular q-point the frequencies  
> are -ve.
>
> Can anybody tell me the reason for this, or I am doing some error?

unless you have strong evidence of the opposite, I would say that the
latter point applies (unless the difference between the two cases is
small and related to violation of the Acoustuc Sum Rule)

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 marcos.verissimo.alves at gmail.com  Tue Jan 19 17:40:51 2010
From: marcos.verissimo.alves at gmail.com (=?ISO-8859-1?Q?Marcos_Ver=EDssimo_Alves?=)
Date: Tue, 19 Jan 2010 17:40:51 +0100
Subject: [Pw_forum] Errors in compilation, Pathscale 2.4
Message-ID: <70dbcc1c1001190840q4434b1bbs7c700e2f12e3e5b6@mail.gmail.com>

Hi all,

I am trying to compile version 4.1.2 of QE (pwscf for the moment, more
precisely) with Pathscale 2.4, and I am having problems in my
compilation. Apparently config goes well and make also until it tries
to compile lapack_atlas.f, where it sees "unsupported compiler
directives". Although compilation doesn't stop there, it stops later
on with errors on statements that seem perfectly ok to me... I am
attaching the errors later in this message. Has anyone tried to
compile (and succeeded in doing so) QE 4.1.2 with such an old version
of the Pathscale compiler? (It's what we have here for the moment...
and changing it is definitely out of my reach.)

Best regards,

Marcos
Universidad de Cantabria

===========================================================

Errors in the compilation of lapack_atlas.f:

pathf90 -march=auto -O2 -c lapack_atlas.f

*DIR$ NOVECTOR
      ^
pathf95-801 pathf90: WARNING DSTEBZ, File = lapack_atlas.f, Line =
8773, Column = 7
  Unsupported compiler directive.

*DIR$ NOVECTOR
      ^
pathf95-801 pathf90: WARNING DLAEBZ, File = lapack_atlas.f, Line =
11373, Column = 7
  Unsupported compiler directive.

CDIR$          NEXTSCALAR
               ^
pathf95-801 pathf90: WARNING DLAEBZ, File = lapack_atlas.f, Line =
11533, Column = 16
  Unsupported compiler directive.

CDIR$          NEXT SCALAR
               ^
pathf95-801 pathf90: WARNING DLAEBZ, File = lapack_atlas.f, Line =
11535, Column = 16
  Unsupported compiler directive.

pathf95: PathScale(TM) Fortran Version 2.4 (f14) Tue Jan 19, 2010  17:26:49
pathf95: 53436 source lines
pathf95: 0 Error(s), 4 Warning(s), 0 Other message(s), 0 ANSI(s)
pathf95: "explain pathf95-message number" gives more information about
each message
pathf90 -O0 -c dlamch.f
ar ruv lapack_atlas.a lapack_atlas.o dlamch.o
ar: creating lapack_atlas.a
a - lapack_atlas.o
a - dlamch.o
ranlib lapack_atlas.a
pathf90 -march=auto -O2 -c lapack_all.f
ar ruv lapack.a lapack_atlas.o lapack_all.o dlamch.o
ar: creating lapack.a
a - lapack_atlas.o
a - lapack_all.o
a - dlamch.o


=======================================================================

Errors in compilation of scf_mod.f90:

cpp -P --traditional -D__EKO -D__FFTW -D__MPI -D__PARA -I../include
scf_mod.f90 -o scf_mod.F90
mpif90 -march=auto -O2 -D__EKO -D__FFTW -D__MPI -D__PARA -I../include
-I./  -I../Modules  -I../iotk/src -I../PW  -I../PH  -I../EE -I../GIPAW
-c scf_mod.F90 -o scf_mod.o

MODULE scf
       ^
pathf95-855 pathf90: ERROR SCF, File = scf_mod.F90, Line = 10, Column = 8
  The compiler has detected errors in module "SCF".  No module
information file will be created for this module.

     REAL(DP),   allocatable :: of_r(:,:)  ! the charge density in R-space
                 ^
pathf95-197 pathf90: ERROR SCF, File = scf_mod.F90, Line = 49, Column = 18
  Unexpected syntax: "POINTER or DIMENSION" was expected but found
"ALLOCATABLE".
                                ^
pathf95-190 pathf90: ERROR SCF, File = scf_mod.F90, Line = 49, Column = 33
  Component "OF_R" does not have a POINTER attribute so its dimension
must be an explicit-shape array with constant bounds.

     COMPLEX(DP),allocatable :: of_g(:,:)  ! the charge density in G-space
                 ^
pathf95-197 pathf90: ERROR SCF, File = scf_mod.F90, Line = 50, Column = 18
  Unexpected syntax: "POINTER or DIMENSION" was expected but found
"ALLOCATABLE".
                                ^
pathf95-190 pathf90: ERROR SCF, File = scf_mod.F90, Line = 50, Column = 33
  Component "OF_G" does not have a POINTER attribute so its dimension
must be an explicit-shape array with constant bounds.

     REAL(DP),   allocatable :: kin_r(:,:) ! the kinetic energy
density in R-space

From paulatto at sissa.it  Tue Jan 19 17:47:08 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Tue, 19 Jan 2010 17:47:08 +0100
Subject: [Pw_forum] Errors in compilation, Pathscale 2.4
In-Reply-To: <70dbcc1c1001190840q4434b1bbs7c700e2f12e3e5b6@mail.gmail.com>
References: <70dbcc1c1001190840q4434b1bbs7c700e2f12e3e5b6@mail.gmail.com>
Message-ID: <op.u6sgwukea8x26q@vanoxite.impmc.jussieu.fr>

On Tue, 19 Jan 2010 17:40:51 +0100, Marcos Ver?ssimo Alves  
<marcos.verissimo.alves at gmail.com> wrote:
>   Unexpected syntax: "POINTER or DIMENSION" was expected but found
> "ALLOCATABLE".

Dear Marcos,
for this error you can add -D__STD_F95 to the variable DFLAGS in make.sys,  
it is a convenient feature of fortran 2003 that unluckily is nopt yet  
supported by all compilers.
I don't know about the other problem, but maybe it's just a warning that  
can be ignored.

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 marcos.verissimo.alves at gmail.com  Tue Jan 19 18:07:13 2010
From: marcos.verissimo.alves at gmail.com (=?ISO-8859-1?Q?Marcos_Ver=EDssimo_Alves?=)
Date: Tue, 19 Jan 2010 18:07:13 +0100
Subject: [Pw_forum] Errors in compilation, Pathscale 2.4
In-Reply-To: <op.u6sgwukea8x26q@vanoxite.impmc.jussieu.fr>
References: <70dbcc1c1001190840q4434b1bbs7c700e2f12e3e5b6@mail.gmail.com>
	<op.u6sgwukea8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <70dbcc1c1001190907h77f386aj27f312484a614948@mail.gmail.com>

Grazie mille, Lorenzo... That's why I love this list :)

On Tue, Jan 19, 2010 at 5:47 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:
> On Tue, 19 Jan 2010 17:40:51 +0100, Marcos Ver?ssimo Alves
> <marcos.verissimo.alves at gmail.com> wrote:
>> ? Unexpected syntax: "POINTER or DIMENSION" was expected but found
>> "ALLOCATABLE".
>
> Dear Marcos,
> for this error you can add -D__STD_F95 to the variable DFLAGS in make.sys,
> it is a convenient feature of fortran 2003 that unluckily is nopt yet
> supported by all compilers.
> I don't know about the other problem, but maybe it's just a warning that
> can be ignored.
>
> 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 marcos.verissimo.alves at gmail.com  Tue Jan 19 20:34:49 2010
From: marcos.verissimo.alves at gmail.com (=?ISO-8859-1?Q?Marcos_Ver=EDssimo_Alves?=)
Date: Tue, 19 Jan 2010 20:34:49 +0100
Subject: [Pw_forum] Errors in compilation, Pathscale 2.4
In-Reply-To: <70dbcc1c1001190907h77f386aj27f312484a614948@mail.gmail.com>
References: <70dbcc1c1001190840q4434b1bbs7c700e2f12e3e5b6@mail.gmail.com>
	<op.u6sgwukea8x26q@vanoxite.impmc.jussieu.fr>
	<70dbcc1c1001190907h77f386aj27f312484a614948@mail.gmail.com>
Message-ID: <70dbcc1c1001191134h1ac8c89fwaad5b33445890156@mail.gmail.com>

Hm, I celebrated too soon... the error persists. Actually, I couldn't
find any directive for STD_F95 in the scf_mod.f90/F90 files... Any
other suggestions? If you need any further info, I can send you my
make.sys file.

Thanks,

Marcos

2010/1/19 Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com>:
> Grazie mille, Lorenzo... That's why I love this list :)
>
> On Tue, Jan 19, 2010 at 5:47 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:
>> On Tue, 19 Jan 2010 17:40:51 +0100, Marcos Ver?ssimo Alves
>> <marcos.verissimo.alves at gmail.com> wrote:
>>> ? Unexpected syntax: "POINTER or DIMENSION" was expected but found
>>> "ALLOCATABLE".
>>
>> Dear Marcos,
>> for this error you can add -D__STD_F95 to the variable DFLAGS in make.sys,
>> it is a convenient feature of fortran 2003 that unluckily is nopt yet
>> supported by all compilers.
>> I don't know about the other problem, but maybe it's just a warning that
>> can be ignored.
>>
>> 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 giannozz at democritos.it  Tue Jan 19 20:46:12 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 19 Jan 2010 20:46:12 +0100
Subject: [Pw_forum] Errors in compilation, Pathscale 2.4
In-Reply-To: <70dbcc1c1001191134h1ac8c89fwaad5b33445890156@mail.gmail.com>
References: <70dbcc1c1001190840q4434b1bbs7c700e2f12e3e5b6@mail.gmail.com>
	<op.u6sgwukea8x26q@vanoxite.impmc.jussieu.fr>
	<70dbcc1c1001190907h77f386aj27f312484a614948@mail.gmail.com>
	<70dbcc1c1001191134h1ac8c89fwaad5b33445890156@mail.gmail.com>
Message-ID: <10D75D9C-25C2-4EF0-A5E1-9E944434F2E8@democritos.it>


On Jan 19, 2010, at 20:34 , Marcos Ver?ssimo Alves wrote:

> Actually, I couldn't find any directive for STD_F95 in the
> scf_mod.f90/F90 files...

it is in the CVS version. In the stable version, look at
__GFORTRAN (which fixes other things as well)

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 marcos.verissimo.alves at gmail.com  Tue Jan 19 20:49:05 2010
From: marcos.verissimo.alves at gmail.com (=?ISO-8859-1?Q?Marcos_Ver=EDssimo_Alves?=)
Date: Tue, 19 Jan 2010 20:49:05 +0100
Subject: [Pw_forum] Errors in compilation, Pathscale 2.4
In-Reply-To: <10D75D9C-25C2-4EF0-A5E1-9E944434F2E8@democritos.it>
References: <70dbcc1c1001190840q4434b1bbs7c700e2f12e3e5b6@mail.gmail.com>
	<op.u6sgwukea8x26q@vanoxite.impmc.jussieu.fr>
	<70dbcc1c1001190907h77f386aj27f312484a614948@mail.gmail.com>
	<70dbcc1c1001191134h1ac8c89fwaad5b33445890156@mail.gmail.com>
	<10D75D9C-25C2-4EF0-A5E1-9E944434F2E8@democritos.it>
Message-ID: <70dbcc1c1001191149s19753b38l49e05ef4985f8944@mail.gmail.com>

Indeed, I realized it after really looking inside scf_mod.f90 and
taking into consideration the other error messages... It has compiled
smoothly - testing comes tomorrow :)

Thanks, Paolo!

Cheers,

Marcos

On Tue, Jan 19, 2010 at 8:46 PM, Paolo Giannozzi <giannozz at democritos.it> wrote:
>
> On Jan 19, 2010, at 20:34 , Marcos Ver?ssimo Alves wrote:
>
>> Actually, I couldn't find any directive for STD_F95 in the
>> scf_mod.f90/F90 files...
>
> it is in the CVS version. In the stable version, look at
> __GFORTRAN (which fixes other things as well)
>
> 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 giannozz at democritos.it  Wed Jan 20 08:35:29 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 20 Jan 2010 08:35:29 +0100
Subject: [Pw_forum] B3LYP
In-Reply-To: <4f2e6e11001130516wb97b9cbje57c89e5a1542525@mail.gmail.com>
References: <4f2e6e11001130516wb97b9cbje57c89e5a1542525@mail.gmail.com>
Message-ID: <4B56B241.8000204@democritos.it>

Nany wrote:

> Is implemented B3LYP+spin polarized calculation in the new version 
> (4.1.2) of ESPRESSO?

have you tried? P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at democritos.it  Wed Jan 20 08:37:34 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 20 Jan 2010 08:37:34 +0100
Subject: [Pw_forum] [PW_Forum]Ef calculation and comparison
	with	tight-binding
In-Reply-To: <op.u6gnukk8ijpzuf@arch.che.intra.net>
References: <op.u6gnukk8ijpzuf@arch.che.intra.net>
Message-ID: <4B56B2BE.3080004@democritos.it>

Vit wrote:

> I've got close band structure, but Ef is located at 11 eV, instead to 
> -9,5 eV where it is in a paper.

absolute values of eigenvalues are not well-defined in a crystal
with periodic boundary conditions.

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

From sclauzer at sissa.it  Wed Jan 20 10:30:57 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 20 Jan 2010 10:30:57 +0100
Subject: [Pw_forum] spinpolarized wannier90 calculations
In-Reply-To: <4B557CCF.7050807@epfl.ch>
References: <4B557CCF.7050807@epfl.ch>
Message-ID: <4B56CD51.5080800@sissa.it>

Dear Felix,

Jan Felix Binder wrote:
> Hello,
> is it still possible to calculate Wannier functions for spin polarized 
> systems?

If it was not implemented I think that the code should give some kind of warning.

> I ask, because the examples for the this cases are removed from the QE 
> 4.1.2 package.

There is an example in the examples/WAN90_example folder, however it is for a spin 
unpolarized system (diamond).
I modified the example to force the code to use spin polarization (of course a magnetic 
pure diamond makes no sense, I suppose, but it was only for testing purpose...): for me it 
works in version 4.1, it should work also with 4.1.2 which contains only patches to that 
version.

> 
> I also tried to calculate for this case and get an unspecified error 
> message during the pw2wannier.x run.
>   Spin CASE ( up )
> 
>   Wannier mode is: standalone
> 
>   -----------------
>   *** Reading nnkp
>   -----------------
> 
>   Checking info from wannier.nnkp file
> 
>   - Real lattice is ok
>   - Reciprocal lattice is ok
>   Something wrong!
>   numk=           1  iknum=           0

Have you specified spin_component='up' (or spin_component='down' in the inputpp namelist)?
Technically, the spin polarization is implemented by doubling the number of k-points, 
hence the pw2wannier code needs to know if only half of the k-points needs to be processed 
at a time (this is th case in spin-polarized calculations).

If the problem persist or it is present in 4.1.2 and not in 4.1, please attach some sample 
input file which generates such kind of problem.


Cheers from Miramare,

GS

> 
> Thanks a lot
> 
> Felix Binder
> EPFL (Lausanne)
> _______________________________________________
> 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 ibethune at staffmail.ed.ac.uk  Wed Jan 20 11:42:18 2010
From: ibethune at staffmail.ed.ac.uk (Iain Bethune)
Date: Wed, 20 Jan 2010 10:42:18 -0000
Subject: [Pw_forum] Errors in parallel 3D FFT
In-Reply-To: <F0022247-9FA4-4625-81D3-B55332379757@democritos.it>
References: <C98B809E601B48C78BB194841528C157@epcc.ed.ac.uk>
	<op.u6hcbhspa8x26q@vanoxite.impmc.jussieu.fr>
	<68926CE46C0E452386AD968E620EB2F6@epcc.ed.ac.uk>
	<F0022247-9FA4-4625-81D3-B55332379757@democritos.it>
Message-ID: <2249DC37DF0B4936BC8E8BF4904F238C@epcc.ed.ac.uk>

Thanks for the suggestions - I have looked a bit closer at the code, and it
appears that all the grid elements (x,y,z) where these large errors appear
are those where dffts%iplw(x) == 1 .AND. dffts%iplw(y) == 1

However, there are some grid elements which meet the above criteria that do
not have errors, so maybe I am not understanding something about how the FFT
works?

I can't think of anything else in the fft_dlay_descriptor data structure
that helps narrow down further where these errors occur - any ideas?

Cheers

- Iain

--

Iain Bethune
Applications Consultant, EPCC

Email: ibethune at epcc.ed.ac.uk
Tel/Fax: +44 (0)131 650 5201/6555
Mob: +44 (0)7598317015
Addr: 2404 JCMB, King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ

The University of Edinburgh is a charitable body, registered in Scotland,
with registration number SC005336.


> -----Original Message-----
> From: Paolo Giannozzi [mailto:giannozz at democritos.it]
> Sent: 15 January 2010 17:41
> To: ibethune at epcc.ed.ac.uk; PWSCF Forum
> Subject: Re: [Pw_forum] Errors in parallel 3D FFT
> 
> 
> On Jan 14, 2010, at 11:41 , Iain Bethune wrote:
> 
> > So most of the elements have small errors (which is as expected),
> > but there
> > are a large number which have very large errors (>1e-06), and I don't
> > understand why this should happen.
> 
> nor do I, but it seems to me rather unlikely that the FFT used in QE
> is wrong.
> Try first with a simpler system in serial execution and then try more
> complex
> cases. Note that not all elements of FFTs arrays are "physical": for
> reasons
> of increased speed, it is sometimes convenient to increase the first
> dimension of arrays by 1
> 
> 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 marcos.verissimo.alves at gmail.com  Wed Jan 20 20:04:40 2010
From: marcos.verissimo.alves at gmail.com (=?ISO-8859-1?Q?Marcos_Ver=EDssimo_Alves?=)
Date: Wed, 20 Jan 2010 20:04:40 +0100
Subject: [Pw_forum] Benchmarking QE 4.1
Message-ID: <70dbcc1c1001201104k63574bd4s42d21f2681d62749@mail.gmail.com>

Hi all,

I have recently compiled QE in our cluster using mpich 1.2.7p1 for
myrinet, using the pathscale compiler 2.4. Compilation went smoothly
after the advice given by Lorenzo Paulatto and Paolo Giannozzi
yesterday, and today I started benchmarking it for a small system on
which I will have a lot of k-points (around 1700 because no symmetries
are detected, and it's tetragonal SrTiO3). The time bewteen the end of
the initialization of the calculation (starting mode="from scratch")
and end of the first calculation step are much longer than the typical
times for the subsequent davidson diagonalization steps (between 4-5
times longer):

#k-points   1st Davidson step (s)        typical time for subsequent steps (s)

4                       116                                             22
6                       174                                             34
27                     780                                            139
48                    1355                                           240

Does anyone have any idea of why this happens? It doesn't happen for
our compilation of siesta, for example. Any suggestions as to how to
avoid this? I'll be glad to provide any further info that might be
needed...

Cheers,

Marcos

From Norbert.Nemec.list at gmx.de  Thu Jan 21 12:33:32 2010
From: Norbert.Nemec.list at gmx.de (Norbert Nemec)
Date: Thu, 21 Jan 2010 11:33:32 +0000
Subject: [Pw_forum] Joining PWSCF development
Message-ID: <4B583B8C.2030905@gmx.de>

Hello everybody!

I have just taken on a new project at the University College London with 
Dario Alf? and Mike Gillan. Part of my task will be the development of 
an improved wave function export from PWSCF to CASINO. I have already 
reworked the pw2casino tool included with quantum-espresso. Ultimately, 
I plan to include part of this tool into the PWSCF code itself, so that 
CASINO wave functions can be written on-the-fly during an MD run.

I am very happy that Q-E is an Open Source project and plan to 
contribute back all the improvements that I make to the code. The change 
to the PWSCF code will be minimal -- just a few options, an optional 
function call in the MD loop and an additional file in PW/ containing 
the core routine of pw2casino.

See you around!
Norbert Nemec

From janfelix.binder at epfl.ch  Thu Jan 21 13:09:20 2010
From: janfelix.binder at epfl.ch (Jan Felix Binder)
Date: Thu, 21 Jan 2010 13:09:20 +0100
Subject: [Pw_forum] spinpolarized wannier90 calculations
In-Reply-To: <4B56CD51.5080800@sissa.it>
References: <4B557CCF.7050807@epfl.ch> <4B56CD51.5080800@sissa.it>
Message-ID: <4B5843F0.1050902@epfl.ch>

Dear Gabriele,
thank you for your answer.
I could solve the problem. It works, if one uses nelup > neldw in the 
pw.x calculation.


Gabriele Sclauzero wrote:
> Dear Felix,
>
> Jan Felix Binder wrote:
>   
>> Hello,
>> is it still possible to calculate Wannier functions for spin polarized 
>> systems?
>>     
>
> If it was not implemented I think that the code should give some kind of warning.
>
>   
>> I ask, because the examples for the this cases are removed from the QE 
>> 4.1.2 package.
>>     
>
> There is an example in the examples/WAN90_example folder, however it is for a spin 
> unpolarized system (diamond).
> I modified the example to force the code to use spin polarization (of course a magnetic 
> pure diamond makes no sense, I suppose, but it was only for testing purpose...): for me it 
> works in version 4.1, it should work also with 4.1.2 which contains only patches to that 
> version.
>
>   
>> I also tried to calculate for this case and get an unspecified error 
>> message during the pw2wannier.x run.
>>   Spin CASE ( up )
>>
>>   Wannier mode is: standalone
>>
>>   -----------------
>>   *** Reading nnkp
>>   -----------------
>>
>>   Checking info from wannier.nnkp file
>>
>>   - Real lattice is ok
>>   - Reciprocal lattice is ok
>>   Something wrong!
>>   numk=           1  iknum=           0
>>     
>
> Have you specified spin_component='up' (or spin_component='down' in the inputpp namelist)?
> Technically, the spin polarization is implemented by doubling the number of k-points, 
> hence the pw2wannier code needs to know if only half of the k-points needs to be processed 
> at a time (this is th case in spin-polarized calculations).
>
> If the problem persist or it is present in 4.1.2 and not in 4.1, please attach some sample 
> input file which generates such kind of problem.
>
>
> Cheers from Miramare,
>
> GS
>
>   
>> Thanks a lot
>>
>> Felix Binder
>> EPFL (Lausanne)
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>     
>
>   


From baris.malcioglu at gmail.com  Thu Jan 21 13:49:08 2010
From: baris.malcioglu at gmail.com (O. Baris Malcioglu)
Date: Thu, 21 Jan 2010 13:49:08 +0100
Subject: [Pw_forum] Errors in parallel 3D FFT
In-Reply-To: <2249DC37DF0B4936BC8E8BF4904F238C@epcc.ed.ac.uk>
References: <C98B809E601B48C78BB194841528C157@epcc.ed.ac.uk> 
	<op.u6hcbhspa8x26q@vanoxite.impmc.jussieu.fr>
	<68926CE46C0E452386AD968E620EB2F6@epcc.ed.ac.uk> 
	<F0022247-9FA4-4625-81D3-B55332379757@democritos.it>
	<2249DC37DF0B4936BC8E8BF4904F238C@epcc.ed.ac.uk>
Message-ID: <ab42ba5f1001210449t72db4cach76029e95811114fa@mail.gmail.com>

Hi Iain,

Please note that this kind of errors may also depend on the
compilation environment. I have recently encountered a similar error
of large drifts using IBM compilers in SP6 where my zeroes were not
zero enough. Apparently IBM compilers tend to use float precision in
places you do not intend for the sake of speed if you let the compiler
do the optimization. This can be turned off via some combination of
flags. If this is the case, please contact your administrator
regarding how to deal with the problem in your specific setup.

Best,
Baris



2010/1/20 Iain Bethune <ibethune at staffmail.ed.ac.uk>:
> Thanks for the suggestions - I have looked a bit closer at the code, and it
> appears that all the grid elements (x,y,z) where these large errors appear
> are those where dffts%iplw(x) == 1 .AND. dffts%iplw(y) == 1
>
> However, there are some grid elements which meet the above criteria that do
> not have errors, so maybe I am not understanding something about how the FFT
> works?
>
> I can't think of anything else in the fft_dlay_descriptor data structure
> that helps narrow down further where these errors occur - any ideas?
>
> Cheers
>
> - Iain
>
> --
>
> Iain Bethune
> Applications Consultant, EPCC
>
> Email: ibethune at epcc.ed.ac.uk
> Tel/Fax: +44 (0)131 650 5201/6555
> Mob: +44 (0)7598317015
> Addr: 2404 JCMB, King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ
>
> The University of Edinburgh is a charitable body, registered in Scotland,
> with registration number SC005336.
>
>
>> -----Original Message-----
>> From: Paolo Giannozzi [mailto:giannozz at democritos.it]
>> Sent: 15 January 2010 17:41
>> To: ibethune at epcc.ed.ac.uk; PWSCF Forum
>> Subject: Re: [Pw_forum] Errors in parallel 3D FFT
>>
>>
>> On Jan 14, 2010, at 11:41 , Iain Bethune wrote:
>>
>> > So most of the elements have small errors (which is as expected),
>> > but there
>> > are a large number which have very large errors (>1e-06), and I don't
>> > understand why this should happen.
>>
>> nor do I, but it seems to me rather unlikely that the FFT used in QE
>> is wrong.
>> Try first with a simpler system in serial execution and then try more
>> complex
>> cases. Note that not all elements of FFTs arrays are "physical": for
>> reasons
>> of increased speed, it is sometimes convenient to increase the first
>> dimension of arrays by 1
>>
>> 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 paulatto at sissa.it  Thu Jan 21 14:26:28 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Thu, 21 Jan 2010 14:26:28 +0100
Subject: [Pw_forum] Benchmarking QE 4.1
In-Reply-To: <70dbcc1c1001201104k63574bd4s42d21f2681d62749@mail.gmail.com>
References: <70dbcc1c1001201104k63574bd4s42d21f2681d62749@mail.gmail.com>
Message-ID: <op.u6vwyenra8x26q@vanoxite.impmc.jussieu.fr>

On Wed, 20 Jan 2010 20:04:40 +0100, Marcos Ver?ssimo Alves  
<marcos.verissimo.alves at gmail.com> wrote:
  The time bewteen the end of
> the initialization of the calculation (starting mode="from scratch")
> and end of the first calculation step are much longer than the typical
> times for the subsequent davidson diagonalization steps (between 4-5
> times longer):

Dear Marcos,
when performing the first diagonalization the initial trial wavefunctions  
used by the algorithm are just a superposition of atomic wavefunctions,  
which are only a very rough estimate of the eigenvaleus. On subsequent  
steps the initial trial wavefunctions are the ones from the previous scf  
step, which are usually quite a good estimate. If after finishing the  
calculation you restart it from scratch, but setting startingwfc='file',  
you should find that now the first diagonalization step is as fast as the  
subsequent ones.

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 baroni at sissa.it  Thu Jan 21 14:35:34 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 21 Jan 2010 14:35:34 +0100
Subject: [Pw_forum] Benchmarking QE 4.1
In-Reply-To: <op.u6vwyenra8x26q@vanoxite.impmc.jussieu.fr>
References: <70dbcc1c1001201104k63574bd4s42d21f2681d62749@mail.gmail.com>
	<op.u6vwyenra8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <9F196D06-A6D8-4EC6-8D75-500EDC40983E@sissa.it>

just as a side note, the fact that subsequent SCF steps require less davidson iterations should be seen as an advantage (due to the use of smart iterative diagonalization techniques), rather than a disadvantage. I do not quite understand why you need so many k-points, given the symmetry of SrTiO3, and its insulating character ... SB
 
On Jan 21, 2010, at 2:26 PM, Lorenzo Paulatto wrote:

> On Wed, 20 Jan 2010 20:04:40 +0100, Marcos Ver?ssimo Alves  
> <marcos.verissimo.alves at gmail.com> wrote:
>  The time bewteen the end of
>> the initialization of the calculation (starting mode="from scratch")
>> and end of the first calculation step are much longer than the typical
>> times for the subsequent davidson diagonalization steps (between 4-5
>> times longer):
> 
> Dear Marcos,
> when performing the first diagonalization the initial trial wavefunctions  
> used by the algorithm are just a superposition of atomic wavefunctions,  
> which are only a very rough estimate of the eigenvaleus. On subsequent  
> steps the initial trial wavefunctions are the ones from the previous scf  
> step, which are usually quite a good estimate. If after finishing the  
> calculation you restart it from scratch, but setting startingwfc='file',  
> you should find that now the first diagonalization step is as fast as the  
> subsequent ones.
> 
> 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

---
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







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From marcos.verissimo.alves at gmail.com  Thu Jan 21 15:26:03 2010
From: marcos.verissimo.alves at gmail.com (=?ISO-8859-1?Q?Marcos_Ver=EDssimo_Alves?=)
Date: Thu, 21 Jan 2010 15:26:03 +0100
Subject: [Pw_forum] Benchmarking QE 4.1
In-Reply-To: <9F196D06-A6D8-4EC6-8D75-500EDC40983E@sissa.it>
References: <70dbcc1c1001201104k63574bd4s42d21f2681d62749@mail.gmail.com>
	<op.u6vwyenra8x26q@vanoxite.impmc.jussieu.fr>
	<9F196D06-A6D8-4EC6-8D75-500EDC40983E@sissa.it>
Message-ID: <70dbcc1c1001210626w73eda980r30236a6e8b7ccefb@mail.gmail.com>

Hi all,

I have expressed myself pretty badly, as I see from looking at the
email I wrote. So I'll try to use the correct terminology and express
myself better - my sincere apologies.

What I meant to say is that, right after the initial output of the
data (k-points, largest allocated arrays, etc), it displays "total cpu
time spent up to now is", and then another measure of the time spent
before displaying the total energy, Harris-Foulke estimate and scf
accuracy (I'll call the difference between these times dt_0). Then,
the time dt1, that is, the difference between the times displayed
between the subsequent successive DAVIDSON DIAGONALIZATION STEPS
(there probably lies the source of the confusion) is much smaller than
dt_0. Maybe a "picture" would be worth a thousand words, so here is an
excerpt from the output of my run for 48 k-points:

     starting charge  157.98451, renormalised to  164.00000
     Starting wfc are  118 randomized atomic wfcs

     total cpu time spent up to now is     81.63 secs

     per-process dynamical memory:    30.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    28.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

     total cpu time spent up to now is   1436.72 secs

     total energy              =   -1204.37619760 Ry
     Harris-Foulkes estimate   =   -1206.19047782 Ry
     estimated scf accuracy    <       3.31218627 Ry

     iteration #  2     ecut=    28.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.02E-03,  avg # of iterations =  1.8

     total cpu time spent up to now is   1730.39 secs

     total energy              =   -1203.96488414 Ry
     Harris-Foulkes estimate   =   -1206.39476160 Ry
     estimated scf accuracy    <      10.70119539 Ry

As for the number of points being so high, you are right, Stefano. In
principle I wouldn't need so many points, but I'm using no symmetries
in my calculation (actually pwscf could find none). This high number
of k-points comes from a 12x12x8 Monkhorst-Pack mesh thus generated
for a tetragonal cell and anti-ferrodistortive geometry (rotated
oxygen octahedra). What I find funny is that pwscf cannot find any
symmetries, even if I give crystal coordinates up to the 9th figure.
Maybe the rotation of the oxygen tetrahedra is not as precise as it
would be necessary for pwscf to find the correct symmetries - anyway,
I'd like to see a result for a plane-wave calculation without any
symmetries, just for the sake of perfectionism. I just find it very
weird that the time between the initialization of the calculation and
the end of the first Davidson step takes so much longer to complete
than the other Davidson steps.

Cheers,

Marcos

On Thu, Jan 21, 2010 at 2:35 PM, Stefano Baroni <baroni at sissa.it> wrote:
> just as a side note, the fact that subsequent SCF steps require less
> davidson iterations should be seen as an advantage (due to the use of smart
> iterative diagonalization techniques), rather than a disadvantage. I do not
> quite understand why you need so many k-points, given the symmetry of
> SrTiO3, and its insulating character ... SB
>
> On Jan 21, 2010, at 2:26 PM, Lorenzo Paulatto wrote:
>
> On Wed, 20 Jan 2010 20:04:40 +0100, Marcos Ver?ssimo Alves
> <marcos.verissimo.alves at gmail.com> wrote:
> ?The time bewteen the end of
>
> the initialization of the calculation (starting mode="from scratch")
>
> and end of the first calculation step are much longer than the typical
>
> times for the subsequent davidson diagonalization steps (between 4-5
>
> times longer):
>
> Dear Marcos,
> when performing the first diagonalization the initial trial wavefunctions
> used by the algorithm are just a superposition of atomic wavefunctions,
> which are only a very rough estimate of the eigenvaleus. On subsequent
> steps the initial trial wavefunctions are the ones from the previous scf
> step, which are usually quite a good estimate. If after finishing the
> calculation you restart it from scratch, but setting startingwfc='file',
> you should find that now the first diagonalization step is as fast as the
> subsequent ones.
>
> 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
>
> ---
> 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
>
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From giannozz at democritos.it  Thu Jan 21 15:37:44 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 21 Jan 2010 15:37:44 +0100
Subject: [Pw_forum] Benchmarking QE 4.1
In-Reply-To: <70dbcc1c1001210626w73eda980r30236a6e8b7ccefb@mail.gmail.com>
References: <70dbcc1c1001201104k63574bd4s42d21f2681d62749@mail.gmail.com>	<op.u6vwyenra8x26q@vanoxite.impmc.jussieu.fr>	<9F196D06-A6D8-4EC6-8D75-500EDC40983E@sissa.it>
	<70dbcc1c1001210626w73eda980r30236a6e8b7ccefb@mail.gmail.com>
Message-ID: <4B5866B8.90201@democritos.it>

Marcos Ver?ssimo Alves wrote:

>      ethr =  1.00E-02,  avg # of iterations =  5.0
>      total cpu time spent up to now is   1436.72 secs

>      ethr =  2.02E-03,  avg # of iterations =  1.8
>      total cpu time spent up to now is   1730.39 secs

the cpu time spent in the diagonalization step is roughly
proportional to the "avg # of number of iterations". If the
second scf step takes 300s, I would expect that the first step
takes no more than 5.0/1.8*300s. There is a cpu report at the
end of the run: look there for anything anomalous

> What I find funny is that pwscf cannot find any symmetries

it doesn't find any symmetries because there aren't any

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

From baroni at sissa.it  Fri Jan 22 07:34:57 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Fri, 22 Jan 2010 07:34:57 +0100
Subject: [Pw_forum] Joining PWSCF development
In-Reply-To: <4B583B8C.2030905@gmx.de>
References: <4B583B8C.2030905@gmx.de>
Message-ID: <7E97FD70-F051-42D0-AF77-60EFE15A2029@sissa.it>

Welcome Norbert. We look forward to hearing back from you and to work with you - SB

On Jan 21, 2010, at 12:33 PM, Norbert Nemec wrote:

> Hello everybody!
> 
> I have just taken on a new project at the University College London with 
> Dario Alf? and Mike Gillan. Part of my task will be the development of 
> an improved wave function export from PWSCF to CASINO. I have already 
> reworked the pw2casino tool included with quantum-espresso. Ultimately, 
> I plan to include part of this tool into the PWSCF code itself, so that 
> CASINO wave functions can be written on-the-fly during an MD run.
> 
> I am very happy that Q-E is an Open Source project and plan to 
> contribute back all the improvements that I make to the code. The change 
> to the PWSCF code will be minimal -- just a few options, an optional 
> function call in the MD loop and an additional file in PW/ containing 
> the core routine of pw2casino.
> 
> See you around!
> Norbert Nemec
> _______________________________________________
> 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







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From masoudnahali at live.com  Fri Jan 22 10:22:19 2010
From: masoudnahali at live.com (Masoud Nahali)
Date: Fri, 22 Jan 2010 09:22:19 +0000
Subject: [Pw_forum] Parallel Installation Error
Message-ID: <COL114-W30D1FAAB3646A80B0614EBA1620@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 SUSE 11 (64 bit,Enterprise). Also mpif77 and mpicc work well on my 3 core AMD. 

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.    

I appreciate so much if you help me. Many thanks

Best Wishes
Masoud Nahali
Physical Chemistry
SUT
    		 	   		  
_________________________________________________________________
Windows Live: Make it easier for your friends to see what you?re up to on Facebook.
http://www.microsoft.com/middleeast/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-xm:SI_SB_2:092009
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From nnlinh at sissa.it  Fri Jan 22 10:34:54 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Fri, 22 Jan 2010 10:34:54 +0100
Subject: [Pw_forum] Parallel Installation Error
In-Reply-To: <COL114-W30D1FAAB3646A80B0614EBA1620@phx.gbl>
References: <COL114-W30D1FAAB3646A80B0614EBA1620@phx.gbl>
Message-ID: <4B59713E.80206@sissa.it>

Dear Masoud Nahali,
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".
I think the compilation will automatically understand F77=ifort and CC=icc

Good luck,

NNLinh

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 SUSE 11 (64 bit,Enterprise). Also mpif77 and 
> mpicc work well on my 3 core AMD.
>
> 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.
>
> I appreciate so much if you help me. Many thanks
>
> Best Wishes
> Masoud Nahali
> Physical Chemistry
> SUT
>
> ------------------------------------------------------------------------
> Windows Live: Make it easier for your friends to see what you?re up to 
> on Facebook. 
> <http://www.microsoft.com/middleeast/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-xm:SI_SB_2:092009> 
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From yccheng.nju at gmail.com  Fri Jan 22 12:36:02 2010
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Fri, 22 Jan 2010 19:36:02 +0800
Subject: [Pw_forum] bug report
Message-ID: <da7526cb1001220336u11bf6f25ma128a620e31152c2@mail.gmail.com>

Dear PWscf users,
        Today I found a bug in matdyn.x code.  The bug appears when
one calculate the Gamma lines in electron-phonon calculation.  The
following is the input file for matdyn.x code.
phdisp.in
&input
asr='simple',
amass(1)=12.0107,
flfrc='phband.fc',
flfrq='phband.freq',
la2F=.true.,
dos=.false.
/
       91
       0.0000000   0.0000000   0.0000000    0.00
................................

The direct output file is as follows:
     Message from routine matdyn:
     Z* not found in file phband.fc, TO-LO splitting at q=0 will be absent!
     A direction for q was not specified:TO-LO splitting will be absent

  Gamma lines for all modes [Rydberg]

 Broadening   0.0050
       1   0.000000000 0.000000000 0.000000000 0.000000383 0.000000383
0.000000116
   *****   0.000000096 0.000172621 0.000172621 0.000000507 0.000000507
.....................................

The calculated gamma lines in file "gam.lines" are as following:
  Gamma lines for all modes [THz]

 Broadening   0.0050
       1    0.0000  0.0000  0.0000  0.0013  0.0013  0.0004  0.0009
0.0003  0.5679
   *****    0.0017  0.0017

In the direct output file and the gam.lines file, it appears "*****".
I think it is a bug in matdyn.x code.

I do not know whether anyother has reported this bug, or this bug has
been corrected in the new QE version.
-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com

From ferretti at MIT.EDU  Fri Jan 22 17:17:29 2010
From: ferretti at MIT.EDU (Andrea Ferretti)
Date: Fri, 22 Jan 2010 11:17:29 -0500 (EST)
Subject: [Pw_forum] Joining PWSCF development
In-Reply-To: <7E97FD70-F051-42D0-AF77-60EFE15A2029@sissa.it>
References: <4B583B8C.2030905@gmx.de>
	<7E97FD70-F051-42D0-AF77-60EFE15A2029@sissa.it>
Message-ID: <alpine.DEB.2.00.1001221113440.30475@home-on-the-dome.mit.edu>



Hi Norbert,

I do not know if this is relevant to your work, but you 
may want to have a look at the QExml lib ( ~espresso/PP/qexml.f90 ), 
which is meant to provide general purpose tools to read the xml-like 
datafiles written by QE (which include massive wfc data when wf_collect 
is set to .TRUE.)

Hope this helps
Andrea

>
>       Hello everybody!
>
>       I have just taken on a new project at the University College London with
>       Dario Alf? and Mike Gillan. Part of my task will be the development of
>       an improved wave function export from PWSCF to CASINO. I have already
>       reworked the pw2casino tool included with quantum-espresso. Ultimately,
>       I plan to include part of this tool into the PWSCF code itself, so that
>       CASINO wave functions can be written on-the-fly during an MD run.
>
>       I am very happy that Q-E is an Open Source project and plan to
>       contribute back all the improvements that I make to the code. The change
>       to the PWSCF code will be minimal -- just a few options, an optional
>       function call in the MD loop and an additional file in PW/ containing
>       the core routine of pw2casino.
>
>       See you around!
>       Norbert Nemec
>

-- 
Andrea Ferretti
MIT, Dept Material Science & Engineering
bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA-02139
Tel: +1 617-458-0222;  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 brad.malone at gmail.com  Sat Jan 23 05:16:17 2010
From: brad.malone at gmail.com (Brad Malone)
Date: Fri, 22 Jan 2010 20:16:17 -0800
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
Message-ID: <bf16929a1001222016n599ddc1cj17ae8f0eb025083d@mail.gmail.com>

I happened to stumble upon something today that I thought was unusual.  The
problem is illustrated in a simple example: if you take the following basic
cubic Si input file and, say, the Si.pz-vbc.UPF pseudopotential from the QE
website and do a test for convergence with respect to ectutwfc.

If we look at the 4 bands that are calculated we see the following results:

At ecutwfc=40 Ry:   -5.1740   7.0370   7.0370   7.0370
    ecutwfc=100Ry:   -5.1746   7.0369   7.0369   7.0369
    ecutwfc=200Ry:    -5.1746   7.0369   7.0369   7.0369
Now try
   ecutwfc=2000Ry:       -5.2862   6.9066   6.9066  10.2399

Now why do the values change? If I look at the output file for the 2000 Ry
case I see that there is a negative starting charge:

Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.057614

But still, why is this? The usual answer for a negative starting charge is
to increase the wavefunction cutoff, although I suspect that's not the
problem in this case.....

So besides the using of a 2000 Ry cutoff for silicon, what else is wrong
here?

Best,
Brad
UC Berkeley


&control
   prefix = 'si'
   calculation = 'scf'
   restart_mode = 'from_scratch'
   wf_collect = .false.
   tstress = .true.
   tprnfor = .true.
   outdir = './'
   wfcdir = './'
   pseudo_dir = './'
/
&system
   ibrav = 0
   celldm(1) = 10.2612
   nat = 2
   ntyp = 1
   nbnd = 4
   ecutwfc = 2000.0
/
&electrons
   electron_maxstep = 100
   conv_thr = 1.0d-10
   mixing_beta = 0.7
   diago_full_acc = .true.
/
CELL_PARAMETERS cubic
      0.000000000  0.500000000  0.500000000
      0.500000000  0.000000000  0.500000000
      0.500000000  0.500000000  0.000000000
ATOMIC_SPECIES
  Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
  Si  -0.125000000  -0.125000000  -0.125000000
  Si  0.125000000  0.125000000  0.125000000
K_POINTS automatic
1 1 1 0 0 0
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From marzari at MIT.EDU  Sat Jan 23 12:49:25 2010
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sat, 23 Jan 2010 06:49:25 -0500
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
In-Reply-To: <bf16929a1001222016n599ddc1cj17ae8f0eb025083d@mail.gmail.com>
References: <bf16929a1001222016n599ddc1cj17ae8f0eb025083d@mail.gmail.com>
Message-ID: <4B5AE245.3080809@mit.edu>


Hi Brad,


probably the calculation is not converged.

Try a few things:

1) is the total energy at 2000Ry lower than at 200 Ry ? At 
self-consistency, it should be, even
infinitesimally, due to the variaitonal principle.

2) try different recipes: cg vs davidson, and different initalizations 
(atomic+random, random, etccc).

             nicola



Brad Malone wrote:
> I happened to stumble upon something today that I thought was 
> unusual.  The problem is illustrated in a simple example: if you take 
> the following basic cubic Si input file and, say, the Si.pz-vbc.UPF 
> pseudopotential from the QE website and do a test for convergence with 
> respect to ectutwfc.
>
> If we look at the 4 bands that are calculated we see the following 
> results:
>
> At ecutwfc=40 Ry:   -5.1740   7.0370   7.0370   7.0370
>     ecutwfc=100Ry:   -5.1746   7.0369   7.0369   7.0369
>     ecutwfc=200Ry:    -5.1746   7.0369   7.0369   7.0369
> Now try
>    ecutwfc=2000Ry:       -5.2862   6.9066   6.9066  10.2399
>
> Now why do the values change? If I look at the output file for the 
> 2000 Ry case I see that there is a negative starting charge:
>
> Initial potential from superposition of free atoms
>      Check: negative starting charge=   -0.057614
>
> But still, why is this? The usual answer for a negative starting 
> charge is to increase the wavefunction cutoff, although I suspect 
> that's not the problem in this case.....
>
> So besides the using of a 2000 Ry cutoff for silicon, what else is 
> wrong here?
>
> Best,
> Brad
> UC Berkeley
>
>
> &control
>    prefix = 'si'
>    calculation = 'scf'
>    restart_mode = 'from_scratch'
>    wf_collect = .false.
>    tstress = .true.
>    tprnfor = .true.
>    outdir = './'
>    wfcdir = './'
>    pseudo_dir = './'
> /
> &system
>    ibrav = 0
>    celldm(1) = 10.2612
>    nat = 2
>    ntyp = 1
>    nbnd = 4
>    ecutwfc = 2000.0
> /
> &electrons
>    electron_maxstep = 100
>    conv_thr = 1.0d-10
>    mixing_beta = 0.7
>    diago_full_acc = .true.
> /
> CELL_PARAMETERS cubic
>       0.000000000  0.500000000  0.500000000
>       0.500000000  0.000000000  0.500000000
>       0.500000000  0.500000000  0.000000000
> ATOMIC_SPECIES
>   Si  28.086  Si.pz-vbc.UPF
> ATOMIC_POSITIONS crystal
>   Si  -0.125000000  -0.125000000  -0.125000000
>   Si  0.125000000  0.125000000  0.125000000
> K_POINTS automatic
> 1 1 1 0 0 0
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


-- 
---------------------------------------------------------------------
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 quantumdft at gmail.com  Sun Jan 24 03:27:59 2010
From: quantumdft at gmail.com (vega lew)
Date: Sun, 24 Jan 2010 10:27:59 +0800
Subject: [Pw_forum] Could we plot HOMO & LUMO for slab model in QE
Message-ID: <4B5BB02F.4090905@gmail.com>

Dear all,

I want to explain something in very chemical viewpoint. So HOMO and LUMO 
is very important. I am wondering whether we could plot HOMO, HOMO-1, 
HOMO-2 or LUMO etc for slab model in QE.

thank you for reading

best,

vega

-- 

==================================================================================
Vega Lew ( weijia liu)
Graduate students
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
***********************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, 
Nanjing, Jiangsu, China
***********************************************************************************************

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From nedward at MIT.EDU  Sun Jan 24 03:37:50 2010
From: nedward at MIT.EDU (Nicholas E. Singh-Miller)
Date: Sat, 23 Jan 2010 21:37:50 -0500 (EST)
Subject: [Pw_forum] Could we plot HOMO & LUMO for slab model in QE
In-Reply-To: <4B5BB02F.4090905@gmail.com>
References: <4B5BB02F.4090905@gmail.com>
Message-ID: <alpine.DEB.1.10.1001232134390.6516@dr-wily.mit.edu>

Dear Vega,

With pp.x you can plot |psi|^2 for any band at a given k-point. Check out 
the Doc/INPUT_PP.txt for more info.

Hope that helps,

Nick

On Sun, 24 Jan 2010, vega lew wrote:

> Dear all,
> 
> I want to explain something in very chemical viewpoint. So HOMO and LUMO
> is very important. I am wondering whether we could plot HOMO, HOMO-1,
> HOMO-2 or LUMO etc for slab model in QE.
> 
> thank you for reading
> 
> best,
> 
> vega
> 
> --
> 
> ================================================================================
> ==
> Vega Lew ( weijia liu)
> Graduate students
> State Key Laboratory of Materials-oriented Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
> ********************************************************************************
> ***************
> Email: vegalew at gmail.com
> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
> Nanjing, Jiangsu, China
> ********************************************************************************
> ***************
> 
> 
>

*****************************************
Nicholas E. Singh-Miller
Prof. Marzari Group (quasiamore.mit.edu)
Materials Science and Engineering
Massachusetts Institute of Technology
13-4066
(617)324-0372
*****************************************

From eariel99 at gmail.com  Sun Jan 24 16:08:35 2010
From: eariel99 at gmail.com (Eduardo Ariel Menendez Proupin)
Date: Sun, 24 Jan 2010 12:08:35 -0300
Subject: [Pw_forum] elastic constants and internal strain
Message-ID: <be564dcb1001240708q20f2ae8fl4db60b9d798d1e62@mail.gmail.com>

Hi all,

As far as I understand, PWSCF calculates the stress following Nielsen and
Martin, PRL 50, 697 (1985), with expressions updated for ultrasoft
pseudopotentials and maybe other thechnical upgrades. In the formalism of
Nielsen and Martin, the stress is calculated as a partial derivative of the
energy versus the strain tensor, hence keeping frozen the atomic
coordinates. The effect of keeping frosen the atomic fractional coordinates
have a large effect in the paradigmatic case of the C44 elastic modulus of
silicon, where there is a large internal strain when the cristal is strained
along the [111] direction. In the times of 1985, the internal strain
contribution to the stress was evaluated using more theory and the (I guess,
experimental) values of the TO phonon frequency.

In modern times, I would instead relax the atomos in the strained cell, and
take the value of the stress tensor at the relaxed geometry. Doing so, I
think I still lose
part of the stress, related with the derivative of the atomic positions with
respect to the strain.  On the other hand, the internal strain can be
accounted for, calculating the elastic moduli from the second derivative of
the energy with respect to the strain.

I tested both methods to obtain the C44 constant of silicon, using the
strain long the [111] direction. With both methods I obtain the same value
of 77.1 GPa. I expected to obtain different values. What am I missing?

 I checked that not allowing relaxation, I also obtained the same value for
the C44(0) using the energy and the stress data. I also checked that the
constant C11 give consistent values.


-- 
Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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From baroni at sissa.it  Sun Jan 24 17:36:47 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 24 Jan 2010 17:36:47 +0100
Subject: [Pw_forum] elastic constants and internal strain
In-Reply-To: <be564dcb1001240708q20f2ae8fl4db60b9d798d1e62@mail.gmail.com>
References: <be564dcb1001240708q20f2ae8fl4db60b9d798d1e62@mail.gmail.com>
Message-ID: <AB07D66E-6994-4AF0-9F1B-BA537A04DB73@sissa.it>


On Jan 24, 2010, at 4:08 PM, Eduardo Ariel Menendez Proupin wrote:

> Hi all,

Hi Edoardo:

> As far as I understand, PWSCF calculates the stress following Nielsen and Martin, PRL 50, 697 (1985), with expressions updated for ultrasoft pseudopotentials and maybe other thechnical upgrades. In the formalism of Nielsen and Martin, the stress is calculated as a partial derivative of the energy versus the strain tensor, hence keeping frozen the atomic coordinates.

to be more precise, scaling all the atomic coordinates homogeneously

> The effect of keeping frosen the atomic fractional coordinates have a large effect in the paradigmatic case of the C44 elastic modulus of silicon, where there is a large internal strain when the cristal is strained along the [111] direction. In the times of 1985, the internal strain contribution to the stress was evaluated using more theory and the (I guess, experimental) values of the TO phonon frequency.

actually, for that matter, no need to use experimental values. 

> In modern times, I would instead relax the atomos in the strained cell, and take the value of the stress tensor at the relaxed geometry.

free to do so, but I would still prefer to combine three ingredients that are easier to obtain, namely the "bare" lattice constan c^0_{44}, the TO frequency, and the internal strain parameter. These three quantities are the second derivatives of the energy with respect to: 1) a macroscopic strain, keeping the atoms frozen at their homoeneously strained positions; 2) the atomic displacents at zero strain; 3) (1) and (2) mixed derivative. (1) and (2) are obvious to obtain, (3) is simply the force on atoms linearly indiced by an applied strain at zero microscopic distortion, or the stress linearly induced by the displacement of the ions at zero strain.

> Doing so, I think I still lose 
> part of the stress, related with the derivative of the atomic positions with respect to the strain.  

If you do things properly, I do not think you loose anything

> On the other hand, the internal strain can be accounted for, calculating the elastic moduli from the second derivative of the energy with respect to the strain. 

correct

> I tested both methods to obtain the C44 constant of silicon, using the strain long the [111] direction. With both methods I obtain the same value of 77.1 GPa. I expected to obtain different values. What am I missing?

you miss trust in your results. you obtain the same results because they ought to be the same ...

>  I checked that not allowing relaxation, I also obtained the same value for the C44(0) using the energy and the stress data. I also checked that the constant C11 give consistent values.

no surprise ...

take care,
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







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From giannozz at democritos.it  Sun Jan 24 20:39:59 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 24 Jan 2010 20:39:59 +0100
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
In-Reply-To: <bf16929a1001222016n599ddc1cj17ae8f0eb025083d@mail.gmail.com>
References: <bf16929a1001222016n599ddc1cj17ae8f0eb025083d@mail.gmail.com>
Message-ID: <EF496FF3-75C9-414B-8E76-34E9E66A566C@democritos.it>


On Jan 23, 2010, at 5:16 , Brad Malone wrote:

> So besides the using of a 2000 Ry cutoff for silicon, what else is  
> wrong here?

are you using the latest cvs version? apparently there is a problem
with the new symmetrization algorithm that will be fixed ASAP.

By the way, fcc Si with k=0 is an unphysical system: it may easily
yield funny results

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 Jan 24 21:05:21 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Sun, 24 Jan 2010 21:05:21 +0100
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
In-Reply-To: <bf16929a1001222016n599ddc1cj17ae8f0eb025083d@mail.gmail.com>
References: <bf16929a1001222016n599ddc1cj17ae8f0eb025083d@mail.gmail.com>
Message-ID: <20100124210521.3z5gdgdzk8k4c084@webmail.sissa.it>

I'm reposting here a message that I mistakenly sent privately to Brad:

have a look at the total-energy components: if the one-electron  
contributions increases  at the expenses of the other terms (mostly  
the hartree term) than you have found a ghost in the pseudopotential.  
As far as I know, all non-local separable pseudopotentials have  ghost  
states for large enough values of the curoff.

I'm not really sure my impression is correct, but I've always had  
problems with large enough cutoffs with any pseudopotential I have  
tried. My rationale is more or less on this line: the pseudopotential  
only have Fourier components up to a certain threshold; plane waves  
over that threshold do not feel any direct effect from the ions. As a  
consequence this very high frequency plane waves gain nothing by  
forming a charge density close to the ions, instead they can just  
spread around to minimize the Hartree energy (which decreases) at the  
expenses of kinetic energy (which increases).

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/


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



From baroni at sissa.it  Sun Jan 24 23:19:30 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 24 Jan 2010 23:19:30 +0100
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
In-Reply-To: <20100124210521.3z5gdgdzk8k4c084@webmail.sissa.it>
References: <bf16929a1001222016n599ddc1cj17ae8f0eb025083d@mail.gmail.com>
	<20100124210521.3z5gdgdzk8k4c084@webmail.sissa.it>
Message-ID: <6097FE94-84E1-48BF-85B2-57118F0158AB@sissa.it>

Lorenzo: your (ir-)rationale may be more or less justified for separable potentials, but it is certainly wrong for good ol' semilocal ones. SB

On Jan 24, 2010, at 9:05 PM, Lorenzo Paulatto wrote:

> I'm reposting here a message that I mistakenly sent privately to Brad:
> 
> have a look at the total-energy components: if the one-electron  
> contributions increases  at the expenses of the other terms (mostly  
> the hartree term) than you have found a ghost in the pseudopotential.  
> As far as I know, all non-local separable pseudopotentials have  ghost  
> states for large enough values of the curoff.
> 
> I'm not really sure my impression is correct, but I've always had  
> problems with large enough cutoffs with any pseudopotential I have  
> tried. My rationale is more or less on this line: the pseudopotential  
> only have Fourier components up to a certain threshold; plane waves  
> over that threshold do not feel any direct effect from the ions. As a  
> consequence this very high frequency plane waves gain nothing by  
> forming a charge density close to the ions, instead they can just  
> spread around to minimize the Hartree energy (which decreases) at the  
> expenses of kinetic energy (which increases).
> 
> 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/
> 
> 
> ----------------------------------------------------------------
>   SISSA Webmail https://webmail.sissa.it/
>   Powered by Horde http://www.horde.org/
> 
> 
> _______________________________________________
> 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







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From brad.malone at gmail.com  Sun Jan 24 23:38:01 2010
From: brad.malone at gmail.com (Brad Malone)
Date: Sun, 24 Jan 2010 14:38:01 -0800
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
Message-ID: <bf16929a1001241438v2d282bb5wb5fb7e9e59e5d9a2@mail.gmail.com>

>are you using the latest cvs version? apparently there is a problem
>with the new symmetrization algorithm that will be fixed ASAP.

The results I posted are from espresso-4.0.5, although I originally saw this
problem with espresso-4.1.1 in a different system (AlAs on a 2x2x2 shifted
grid).

As for what Lorenzo said, it makes sense with what I'm seeing. The energy
breakdowns for the 200 Ry and the 2000 Ry cases are shown below:

For 200 Ry:
--------------------------------
!    total energy              =   -14.59208467 Ry
     Harris-Foulkes estimate   =   -14.59208467 Ry
     estimated scf accuracy    <        3.9E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     5.58227319 Ry
     hartree contribution      =     1.67255719 Ry
     xc contribution           =    -5.04795028 Ry
     ewald contribution        =   -16.79896478 Ry
     Fock energy 1             =     0.00000000 Ry
     Fock energy 2             =     0.00000000 Ry
     Half Fock energy 2        =     0.00000000 Ry
-------------------------
For 2000 Ry:
-------------------------
!    total energy              =   -14.11008918 Ry
     Harris-Foulkes estimate   =   -14.11008918 Ry
     estimated scf accuracy    <        1.0E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     6.07256114 Ry
     hartree contribution      =     1.58024935 Ry
     xc contribution           =    -4.96393489 Ry
     ewald contribution        =   -16.79896478 Ry
     Fock energy 1             =     0.00000000 Ry
     Fock energy 2             =     0.00000000 Ry
     Half Fock energy 2        =     0.00000000 Ry
-------------------

So you can see the one-electron contribution going up and the hartree
contribution going down as Lorenzo as argued.

Brad
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From giannozz at democritos.it  Mon Jan 25 10:20:28 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 25 Jan 2010 10:20:28 +0100
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
In-Reply-To: <bf16929a1001241438v2d282bb5wb5fb7e9e59e5d9a2@mail.gmail.com>
References: <bf16929a1001241438v2d282bb5wb5fb7e9e59e5d9a2@mail.gmail.com>
Message-ID: <4B5D625C.30706@democritos.it>

Brad Malone wrote:

> The results I posted are from espresso-4.0.5, although 
> I originally saw this problem with espresso-4.1.1 in a 
> different system (AlAs on a 2x2x2 shifted grid).

start with 'random' or 'atomic+random' initial wavefunctions
(startingwfc='...'). I didn't find anything wrong with very
high cutoffs. Occasionally you can end up in the wrong ground
state, though, especially in highly symmetric cases like the
Si example you sent.

"Ghost states" are another story. It may happen that a
(nonlocal, separable) pseudopotential has a localized
spurious state that doesn't show up (i.e. it is not
occupied) at low cutoff, but it is occupied at higher
cutoff. None of the PP on the QE web site should have
such states, though.

If you have evidence of further problems, please provide
a test case so that it can be reproduced. In any case,
thank you for finding a bug in the cvs version!

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

From baris.malcioglu at gmail.com  Mon Jan 25 11:34:38 2010
From: baris.malcioglu at gmail.com (O. Baris Malcioglu)
Date: Mon, 25 Jan 2010 11:34:38 +0100
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
In-Reply-To: <4B5D625C.30706@democritos.it>
References: <bf16929a1001241438v2d282bb5wb5fb7e9e59e5d9a2@mail.gmail.com> 
	<4B5D625C.30706@democritos.it>
Message-ID: <ab42ba5f1001250234p3c5589d3x482168c72f51622b@mail.gmail.com>

Dear Brad,

Apart from what is already mentioned, another contribution to error
you are mentioning might be due to computational/numeric issues.

Run-of-the-mill FFT algorithms has  an error upperbound that goes like
O(sqrt(N)). Even in the best case (least performing) scenarios the
error upper bound is O(log(N)).

These errors are due to numeric precision employed, and mostly bound
by hardware (unless you compromise performance significantly).

In general, in any calculation that involves computers, in a graph
that shows the "error" as a function of some convergent parameter, I
would expect three regions , first the error diminishes due to
numerical reasons, then there is a flat region, then roundoff errors
begin to dominate, and error picks up again.

If interested, please have a look at the (rather rusty but still
valid) concept "Machine constant"

Best,
Baris.



2010/1/25 Paolo Giannozzi <giannozz at democritos.it>:
> Brad Malone wrote:
>> I originally saw this problem with espresso-4.1.1 in a
>> different system (AlAs on a 2x2x2 shifted grid).
>
> start with 'random' or 'atomic+random' initial wavefunctions
> (startingwfc='...'). I didn't find anything wrong with very
> high cutoffs. Occasionally you can end up in the wrong ground
> state, though, especially in highly symmetric cases like the
> Si example you sent.
>
> "Ghost states" are another story. It may happen that a
> (nonlocal, separable) pseudopotential has a localized
> spurious state that doesn't show up (i.e. it is not
> occupied) at low cutoff, but it is occupied at higher
> cutoff. None of the PP on the QE web site should have
> such states, though.
>
> If you have evidence of further problems, please provide
> a test case so that it can be reproduced. In any case,
> thank you for finding a bug in the cvs version!
>
> 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 baroni at sissa.it  Mon Jan 25 11:56:01 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Mon, 25 Jan 2010 11:56:01 +0100
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
In-Reply-To: <ab42ba5f1001250234p3c5589d3x482168c72f51622b@mail.gmail.com>
References: <bf16929a1001241438v2d282bb5wb5fb7e9e59e5d9a2@mail.gmail.com>
	<4B5D625C.30706@democritos.it>
	<ab42ba5f1001250234p3c5589d3x482168c72f51622b@mail.gmail.com>
Message-ID: <D9FEEF6D-7562-477A-BAB6-A6FB87E73D1A@sissa.it>

I would be surprised if roundoff errors in FFT should be blamed for the reported behavior
SB

On Jan 25, 2010, at 11:34 AM, O. Baris Malcioglu wrote:

> Dear Brad,
> 
> Apart from what is already mentioned, another contribution to error
> you are mentioning might be due to computational/numeric issues.
> 
> Run-of-the-mill FFT algorithms has  an error upperbound that goes like
> O(sqrt(N)). Even in the best case (least performing) scenarios the
> error upper bound is O(log(N)).
> 
> These errors are due to numeric precision employed, and mostly bound
> by hardware (unless you compromise performance significantly).
> 
> In general, in any calculation that involves computers, in a graph
> that shows the "error" as a function of some convergent parameter, I
> would expect three regions , first the error diminishes due to
> numerical reasons, then there is a flat region, then roundoff errors
> begin to dominate, and error picks up again.
> 
> If interested, please have a look at the (rather rusty but still
> valid) concept "Machine constant"
> 
> Best,
> Baris.
> 
> 
> 
> 2010/1/25 Paolo Giannozzi <giannozz at democritos.it>:
>> Brad Malone wrote:
>>> I originally saw this problem with espresso-4.1.1 in a
>>> different system (AlAs on a 2x2x2 shifted grid).
>> 
>> start with 'random' or 'atomic+random' initial wavefunctions
>> (startingwfc='...'). I didn't find anything wrong with very
>> high cutoffs. Occasionally you can end up in the wrong ground
>> state, though, especially in highly symmetric cases like the
>> Si example you sent.
>> 
>> "Ghost states" are another story. It may happen that a
>> (nonlocal, separable) pseudopotential has a localized
>> spurious state that doesn't show up (i.e. it is not
>> occupied) at low cutoff, but it is occupied at higher
>> cutoff. None of the PP on the QE web site should have
>> such states, though.
>> 
>> If you have evidence of further problems, please provide
>> a test case so that it can be reproduced. In any case,
>> thank you for finding a bug in the cvs version!
>> 
>> 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
>> 
> _______________________________________________
> 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







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From baris.malcioglu at gmail.com  Mon Jan 25 12:39:25 2010
From: baris.malcioglu at gmail.com (O. Baris Malcioglu)
Date: Mon, 25 Jan 2010 12:39:25 +0100
Subject: [Pw_forum] degauss in DOS calculation.
In-Reply-To: <016EFDB4-C1E2-4615-A405-A23251375596@democritos.it>
References: <463882479.16877@nudt.edu.cn>
	<016EFDB4-C1E2-4615-A405-A23251375596@democritos.it>
Message-ID: <ab42ba5f1001250339s230d83bblecfd4c64db2eb6cb@mail.gmail.com>

Dear Jiayu,

I think there might be a misunderstanding due to disambiguation here.

"degauss" in DOS is a parameter that controls the broadening of the
otherwise singular peaks.

while "degauss" in PW.x is something different that controls the
occupation of bands itself.

in short they serve different purposes. Or, let me say, different
approaches to complications that arises from possible over-reduction
in describing the system.

The broadening in energy levels that you see in DOS might arise from
many physical phenomena, like electron-phonon coupling (which
dominates in higher temperatures where the experiments are usually
performed, but still significant at lower temperatures), a plethora of
quasi-particle effects, crystal field effects, etc.

Often such effects are prohibitively expensive to add in a calculation
that involves even moderately sized systems.

If you can not afford such an intricate calculation, you can add
some artificial broadening to your DFT results, until it looks "good"
(i.e. something resembles more what an experimental scientist would
see).

In some cases, this works, that is, all the complicated phenomena in a
system can be reduced to a Gaussian around a certain central value,
but in some cases it does not, for example a strongly interacting
exciton may shift your energy level significantly, and if it is a
significant enough peak, you can not account it using broadening
alone.

Thus, it might not be so correct to infer if the smearing you used in
PW.x is applicable or not by interpreting how the artificial
broadening you add changes DOS.x results alone.

If you are interested in the matter, some literature can be found here
A. Marini et al. Phys. Rev. Lett. 101, 106405
Manuel Cardona, Solid State Communications, 133, 3-18 (2005).
M. Cardona et al. Phys. Rev. B 36, 4821?4830




2010/1/19 Paolo Giannozzi <giannozz at democritos.it>:
>
> On Jan 19, 2010, at 7:27 , Jiayu Dai wrote:
>
>> Thanks a lot. The figures of DOS using huge smearing is very
>> different.
>
> if you use a huge smearing, you get a hugely smeared DOS
>
>> So, i do not think we can use the "tetrahedra" method to calculate
>> the DOS
>> now.
>
> why not?
>
> 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 Norbert.Nemec.list at gmx.de  Mon Jan 25 15:47:46 2010
From: Norbert.Nemec.list at gmx.de (Norbert Nemec)
Date: Mon, 25 Jan 2010 14:47:46 +0000
Subject: [Pw_forum] MKL binaries contained in CVS repo
Message-ID: <4B5DAF12.3090907@gmx.de>

Hi there,

the CVS repo seems to contain MKL binaries in install/ directory. I 
guess this is not intentional?

Greetings,
Norbert

From paulatto at sissa.it  Mon Jan 25 15:49:13 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Mon, 25 Jan 2010 15:49:13 +0100
Subject: [Pw_forum] MKL binaries contained in CVS repo
In-Reply-To: <4B5DAF12.3090907@gmx.de>
References: <4B5DAF12.3090907@gmx.de>
Message-ID: <op.u63fgbt1a8x26q@vanoxite.impmc.jussieu.fr>

On Mon, 25 Jan 2010 15:47:46 +0100, Norbert Nemec  
<Norbert.Nemec.list at gmx.de> wrote:
> the CVS repo seems to contain MKL binaries in install/ directory. I
> guess this is not intentional?

Dear Norbert,
if you refer to the files ./install/libmkl*.a they are not binaries,  you  
can open them with a text editor to find out what they do.

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 carlo.nervi at unito.it  Mon Jan 25 16:34:47 2010
From: carlo.nervi at unito.it (Carlo Nervi)
Date: Mon, 25 Jan 2010 16:34:47 +0100
Subject: [Pw_forum] Parallel Installation Error
In-Reply-To: <COL114-W30D1FAAB3646A80B0614EBA1620@phx.gbl>
References: <COL114-W30D1FAAB3646A80B0614EBA1620@phx.gbl>
Message-ID: <4B5DBA17.2090708@unito.it>

Dear Masoud,
did you do any recent linux update?
Times ago I had similar problems using Linux Gentoo.
Strange problems appear if:
  1) you set up bash and Intel environment variables also for root
  2) try to upgrade using root user.

The solution (in my case) was to rebuild almost all the Gentoo 
executables, especially libraries and the gcc compiler, (Gentoo is a 
meta distribution: you have to compile every single package) and use the 
environment settings of ifort Intel compiler ONLY for the user (i.e. 
local .bashrc) and NOT for the root.
So, use gcc for linux and intel ONLY for QE, not for system files.
Also, look at the scripts included with Intel compilers: often the mkl 
libraries and ifort scripts contains redundant material (i.e. PATH)
HTH,
	Carlo

Masoud Nahali ha scritto:
> 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 SUSE 11 (64 bit,Enterprise). Also mpif77 and 
> mpicc work well on my 3 core AMD.
> 
> 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 Qu! antum Espresso on this AMD and 
> using
> CentOS5.4 (64 bit) as the Operating system.   
> 
> I appreciate so much if you help me. Many thanks
> 
> Best Wishes
> Masoud Nahali
> Physical Chemistry
> SUT
>   

-- 
------------------------------------------------------
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 Norbert.Nemec.list at gmx.de  Mon Jan 25 17:05:19 2010
From: Norbert.Nemec.list at gmx.de (Norbert Nemec)
Date: Mon, 25 Jan 2010 16:05:19 +0000
Subject: [Pw_forum] MKL binaries contained in CVS repo
In-Reply-To: <op.u63fgbt1a8x26q@vanoxite.impmc.jussieu.fr>
References: <4B5DAF12.3090907@gmx.de>
	<op.u63fgbt1a8x26q@vanoxite.impmc.jussieu.fr>
Message-ID: <4B5DC13F.90502@gmx.de>

Stupid me - I only saw the name and did not even bother to look inside 
or even check the size...

Sorry for the false alarm.
Norbert


Lorenzo Paulatto wrote:
> On Mon, 25 Jan 2010 15:47:46 +0100, Norbert Nemec  
> <Norbert.Nemec.list at gmx.de> wrote:
>   
>> the CVS repo seems to contain MKL binaries in install/ directory. I
>> guess this is not intentional?
>>     
>
> Dear Norbert,
> if you refer to the files ./install/libmkl*.a they are not binaries,  you  
> can open them with a text editor to find out what they do.
>
> best regards
>
>   


From marsamos at democritos.it  Mon Jan 25 18:41:26 2010
From: marsamos at democritos.it (marsamos at democritos.it)
Date: Mon, 25 Jan 2010 18:41:26 +0100
Subject: [Pw_forum] metadyn calculations
Message-ID: <20100125184126.hw71ubryocssk400@mail.democritos.it>

Dear all, did someone perform meta-dynamics calculations with pw or cp? 
we are thinking to move from the present implementation to the use of 
PLUMED plug-in, and we would like to have an idea of how many people 
has used the present implementation of meta-dynamic, with which results 
and performance.

Best regards

Layla

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


From brad.malone at gmail.com  Mon Jan 25 23:09:15 2010
From: brad.malone at gmail.com (Brad Malone)
Date: Mon, 25 Jan 2010 14:09:15 -0800
Subject: [Pw_forum] What happens at REALLY large ectuwfc?
In-Reply-To: <bf16929a1001241438v2d282bb5wb5fb7e9e59e5d9a2@mail.gmail.com>
References: <bf16929a1001241438v2d282bb5wb5fb7e9e59e5d9a2@mail.gmail.com>
Message-ID: <bf16929a1001251409m2cdb6192vfb6fbf1117793997@mail.gmail.com>

>start with 'random' or 'atomic+random' initial wavefunctions
>(startingwfc='...'). I didn't find anything wrong with very
>high cutoffs. Occasionally you can end up in the wrong ground
>state, though, especially in highly symmetric cases like the
>Si example you sent.

Hi Paolo. I tried startingwfc='random' and the eigenvalues are now
essentially the same as the 200 Ry calculation.

------------------------------------------------
          k = 0.0000 0.0000 0.0000 (****** PWs)   bands (ev):

    -5.1746   7.0369   7.0369   7.0369

!    total energy              =   -14.59208472 Ry
     Harris-Foulkes estimate   =   -14.59208472 Ry
     estimated scf accuracy    <        3.8E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     5.58227211 Ry
     hartree contribution      =     1.67255887 Ry
     xc contribution           =    -5.04795092 Ry
     ewald contribution        =   -16.79896478 Ry
     Fock energy 1             =     0.00000000 Ry
     Fock energy 2             =     0.00000000 Ry
     Half Fock energy 2        =     0.00000000 Ry
----------------------------------------------------------------

Thanks,
Brad


On Sun, Jan 24, 2010 at 2:38 PM, Brad Malone <brad.malone at gmail.com> wrote:

> >are you using the latest cvs version? apparently there is a problem
> >with the new symmetrization algorithm that will be fixed ASAP.
>
> The results I posted are from espresso-4.0.5, although I originally saw
> this problem with espresso-4.1.1 in a different system (AlAs on a 2x2x2
> shifted grid).
>
> As for what Lorenzo said, it makes sense with what I'm seeing. The energy
> breakdowns for the 200 Ry and the 2000 Ry cases are shown below:
>
> For 200 Ry:
> --------------------------------
> !    total energy              =   -14.59208467 Ry
>      Harris-Foulkes estimate   =   -14.59208467 Ry
>      estimated scf accuracy    <        3.9E-11 Ry
>
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =     5.58227319 Ry
>      hartree contribution      =     1.67255719 Ry
>      xc contribution           =    -5.04795028 Ry
>      ewald contribution        =   -16.79896478 Ry
>      Fock energy 1             =     0.00000000 Ry
>      Fock energy 2             =     0.00000000 Ry
>      Half Fock energy 2        =     0.00000000 Ry
> -------------------------
> For 2000 Ry:
> -------------------------
> !    total energy              =   -14.11008918 Ry
>      Harris-Foulkes estimate   =   -14.11008918 Ry
>      estimated scf accuracy    <        1.0E-11 Ry
>
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =     6.07256114 Ry
>      hartree contribution      =     1.58024935 Ry
>      xc contribution           =    -4.96393489 Ry
>      ewald contribution        =   -16.79896478 Ry
>      Fock energy 1             =     0.00000000 Ry
>      Fock energy 2             =     0.00000000 Ry
>      Half Fock energy 2        =     0.00000000 Ry
> -------------------
>
> So you can see the one-electron contribution going up and the hartree
> contribution going down as Lorenzo as argued.
>
> Brad
>
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From maaaxim at yahoo.com  Tue Jan 26 07:06:31 2010
From: maaaxim at yahoo.com (=?utf-8?B?0JzQsNC60YHQuNC8INCY0LLQsNC90L7Qsg==?=)
Date: Mon, 25 Jan 2010 22:06:31 -0800 (PST)
Subject: [Pw_forum] LDA+U
Message-ID: <100189.57305.qm@web56403.mail.re3.yahoo.com>

Dear PW-users,
I would like to perform LDA+U calculations,
however I have some difficulties in extraction of Hubbard U.
As I understood there are four steps of getting this potential:
? Run a self consistent (unperturbed) calculation.
? Starting from saved potential and wavefunction add the perturbation
? The response ?0 is evaluated at the first iteration (at fixed potential)
? The response ? is evaluated at self consistency
I don't actually understand how to get ?0 and ? from output file. In Ph.D thesis 
of Matteo Cococcioni it is said that in order to extract the Hubbard U the one needs 
to find LDA total energy as a function of the total d level occupancy of one
?Hubbard? site, but I can't relate these words with output information of my calculations.

Thanks in advance,

Sincerely
Maxim






      ________________________________________________________
?? ??? ? Yahoo!? 
????????? ??????????? ? ??????????. Yahoo! ?????! http://ru.mail.yahoo.com
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From mansourehp at gmail.com  Tue Jan 26 07:19:27 2010
From: mansourehp at gmail.com (Mansoureh Pashangpour)
Date: Tue, 26 Jan 2010 09:49:27 +0330
Subject: [Pw_forum] LDA+U
In-Reply-To: <100189.57305.qm@web56403.mail.re3.yahoo.com>
References: <100189.57305.qm@web56403.mail.re3.yahoo.com>
Message-ID: <cbe1626b1001252219o441cced5hcdc033ba63efb074@mail.gmail.com>

Dear Sir/Madam
Please look at this paper:" Phys. Rev. B 80, 155111 (2009)" . It might be
useful for you.
Regards
Mansoureh Pashangpour
Islamic Azad University
Tehran, Iran

2010/1/26 ?????? ?????? <maaaxim at yahoo.com>

>   Dear PW-users,
> I would like to perform LDA+U calculations,
> however I have some difficulties in extraction of Hubbard U.
> As I understood there are four steps of getting this potential:
> ? Run a self consistent (unperturbed) calculation.
> ? Starting from saved potential and wavefunction add the perturbation
> ? The response ?0 is evaluated at the first iteration (at fixed potential)
> ? The response ? is evaluated at self consistency
> I don't actually understand how to get ?0 and ? from output file. In Ph.D thesis
> of Matteo Cococcioni it is said that in order to extract the Hubbard U the one needs
> to find LDA total energy as a function of the total d level occupancy of one
> ?Hubbard? site, but I can't relate these words with output information of my calculations.
>
> Thanks in advance,
>
> Sincerely
> 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
>
>
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From sclauzer at sissa.it  Tue Jan 26 08:51:20 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Tue, 26 Jan 2010 08:51:20 +0100
Subject: [Pw_forum] LDA+U
In-Reply-To: <100189.57305.qm@web56403.mail.re3.yahoo.com>
References: <100189.57305.qm@web56403.mail.re3.yahoo.com>
Message-ID: <4B5E9EF8.9060107@sissa.it>

Dear Maxim,

   you can find lecture notes plus a tutorial with examples at this page

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

(just scroll down and find the relevant links).


Regards,

GS

?????? ?????? wrote:
> Dear PW-users,
> I would like to perform LDA+U calculations,
> however I have some difficulties in extraction of Hubbard U.
> As I understood there are four steps of getting this potential:
> ? Run a self consistent (unperturbed) calculation.
> ? Starting from saved potential and wavefunction add the perturbation
> ? The response ?0 is evaluated at the first iteration (at fixed potential)
> ? The response ? is evaluated at self consistency
> I don't actually understand how to get ?0 and ? from output file. In Ph.D thesis 
> of Matteo Cococcioni it is said that in order to extract the Hubbard U the one needs 
> to find LDA total energy as a function of the total d level occupancy of one
> ?Hubbard? site, but I can't relate these words with output information of my calculations.
> 
> Thanks in advance,
> 
> Sincerely
> 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

-- 


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 physik.shyam at gmail.com  Tue Jan 26 08:57:48 2010
From: physik.shyam at gmail.com (Shyam Khambholja)
Date: Tue, 26 Jan 2010 13:27:48 +0530
Subject: [Pw_forum] About phonon dispersion
Message-ID: <9b382fa71001252357l46a7a63oe8dbcda2fcee036b@mail.gmail.com>

Dear all,
            I want to compute phonon dispersion curves for nickel. when
running q2r.in file,
            I am getting following message.

           reading grid info from file ni.dyn0
           reading force constants from file ni.dyn1
           Dielectric tensor not found.
           nqs=1
          q = 0.00 0.00 0.00


 please tell me the error in ni.ph.in file.

  Here is the ni.ph.in file
#################################################

&inputph

  tr2_ph=1.0d-14,

  prefix='ni',

  ldisp=.true.,

  nq1=4,

  nq2=4,

  nq3=4,

  amass(1)=58.71,

  outdir='/home/birju/tmp/',

  fildyn='ni.dyn',

 /

###########################################
      Also, when I am running matdyn.x program, I am getting following
message.


     from matdyn : info #        -1
     Z* not found in file ni444.fc, TO-LO splitting at q=0 will be absent!
     A direction for q was not specified:TO-LO splitting will be absent
     from matdyn : info #        -1
     Z* not found in file ni444.fc, TO-LO splitting at q=0 will be absent!
     A direction for q was not specified:TO-LO splitting will be absent


So, please help me.

Thanks in advance.
-- 
Shyam G Khambholja
Reseach student,
Depratment of Physics,
Sardar Patel University
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From marsamos at democritos.it  Tue Jan 26 13:39:04 2010
From: marsamos at democritos.it (marsamos at democritos.it)
Date: Tue, 26 Jan 2010 13:39:04 +0100
Subject: [Pw_forum] Fwd: PLUMED tutorial announcement
Message-ID: <20100126133904.fx2fd5o084000s40@mail.democritos.it>

Dear all, as we are working on the inclusion of PLUMED plug-in (for 
metadynamic calculations) in pw and cp, it could be of interest for 
people from the Quantum-Espresso community which field include reaction 
path searches (diffusion, chemical reactions ...) to assist to the 
PLUMED tutorial. See below for a detailed information.

bests

Layla

----- Original Message ----- From: "Barbara Corzani" <corzani at sissa.it>
To: "sbp" <sbp at democritos.it>
Sent: Tuesday, January 26, 2010 8:56 AM
Subject: PLUMED tutorial announcement


Dear all,
>
> We are proud to announce a CECAM tutorial on PLUMED.
>
> PLUMED is an open source plugin for free-energy calculations in molecular
> systems that can be interfaced, through a simple patch procedure, with some
> of the most popular classical molecular dynamics codes, including AMBER,
> GROMACS, NAMD and DLPOLY. With PLUMED, the user can perform several types of
> calculation, including metadynamics,
> umbrella sampling and steered molecular dynamics. More information on
> PLUMED can be found at 
> http://merlino.mi.infn.it/~plumed<http://merlino.mi.infn.it/%7Eplumed>
>
> The tutorial will be held in Lausanne, Switzerland, September 28, 2010 to
> October 1, 2010. The list of lecturers will include Davide Branduardi,
> Giovanni Bussi, Fabio Pietrucci, Massimiliano Bonomi, Francesco Luigi
> Gervasio, Alessandro Laio, and Michele Parrinello.
>
> ****Strict deadline for application is May 31****
>
> CECAM will cover hotel/meal expenses for all the participants. Since the
> number of available places is limited, applicants will be selected on the
> basis of their curriculum and scientific interests. Acceptance for
> participation will be communicated within June 15.
>
> More information on the tutorial can be found at:
> http://www.cecam.org/workshop-407.html
> http://sites.google.com/site/plumedtutorial2010
>
> The Organizers,
>
> Davide Branduardi, Giovanni Bussi and Fabio Pietrucci
>
>


----- End forwarded message -----


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

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From majdoub at gmail.com  Tue Jan 26 17:22:20 2010
From: majdoub at gmail.com (mohamed sabri majdoub)
Date: Tue, 26 Jan 2010 10:22:20 -0600
Subject: [Pw_forum] Comments on Graphene on BN relaxation
Message-ID: <e7d8db1f1001260822j486385edwd24853012912addc@mail.gmail.com>

Dear all,

I run calculations of 1 layer of graphene on bilyaer boron nitride.
I am trying to study the Energy vs cutoff and Energy vs interlayer distance
d between the graphene layer and top of BN layer.
I got the following results after several runs. Is it the right way to do
it?
Here is the input file I am using:
----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
 &control
             title = 'GphBN'
       calculation = 'relax'
            outdir = '/pwscf/pwscftemp'
            prefix = 'GphBN'
        pseudo_dir = '/pseudopot-C-B-N'
          tprnfor  = .t.
      restart_mode = 'from_scratch'
        wf_collect = .true.
           disk_io = 'low'
 /
 &system
             ibrav = 0,
         celldm(1) = 1.8897261
               nat = 72,
              ntyp = 3,
           ecutwfc = 60.0
       occupations = 'smearing'
          smearing = 'gaussian'
           degauss = 0.003675

 /
 &electrons
    mixing_mode = 'local-TF'
    mixing_beta = 0.05
    diagonalization = 'david'
    conv_thr = 1.D-5
 /
 &ions
  trust_radius_ini = 0.10

 /
 &cell

ATOMIC_SPECIES
 B    10.81100   B.pz-vbc.UPF
 C    12.01070   C.pz-vbc.UPF
 N    14.00674   N.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
 B         0.710000        8.607000       11.306000
 B         0.710000       11.066000       11.306000
 B         2.840000        7.377000       11.306000
 B         0.710000        6.148000       11.306000
 B         6.390000        6.148000        8.000000
 B         6.390000        8.607000        8.000000
 B         6.390000       11.066000        8.000000
 B         2.840000        9.836000       11.306000
 B         7.100000        7.377000       11.306000
 B         7.100000        9.836000       11.306000
 B         7.100000       12.295000       11.306000
 B         4.970000       11.066000       11.306000
 B         2.840000       12.295000       11.306000
 B         4.970000        6.148000       11.306000
 B         4.970000        8.607000       11.306000
 B         4.260000        7.377000        8.000000
 B         2.130000       11.066000        8.000000
 B         2.130000        8.607000        8.000000
 B         2.130000        6.148000        8.000000
 B         4.260000        9.836000        8.000000
 B         0.000000        7.377000        8.000000
 B         0.000000        9.836000        8.000000
 B         4.260000       12.295000        8.000000
 B         0.000000       12.295000        8.000000
 C         2.130000        6.148000       14.106000
 C         2.130000        8.607000       14.106000
 C         2.130000       11.066000       14.106000
 C         0.000000       12.295000       14.106000
 C         0.000000        9.836000       14.106000
 C         0.000000        7.377000       14.106000
 C         0.710000       11.066000       14.106000
 C         0.710000        8.607000       14.106000
 C         0.710000        6.148000       14.106000
 C         6.390000        8.607000       14.106000
 C         6.390000        6.148000       14.106000
 C         4.970000       11.066000       14.106000
 C         6.390000       11.066000       14.106000
 C         7.100000       12.295000       14.106000
 C         7.100000        9.836000       14.106000
 C         7.100000        7.377000       14.106000
 C         4.970000        8.607000       14.106000
 C         2.840000       12.295000       14.106000
 C         2.840000        9.836000       14.106000
 C         2.840000        7.377000       14.106000
 C         4.260000        7.377000       14.106000
 C         4.970000        6.148000       14.106000
 C         4.260000       12.295000       14.106000
 C         4.260000        9.836000       14.106000
 N         0.000000       12.295000       11.306000
 N         0.000000        9.836000       11.306000
 N         0.000000        7.377000       11.306000
 N         2.840000        7.377000        8.000000
 N         2.840000        9.836000        8.000000
 N         2.840000       12.295000        8.000000
 N         4.970000       11.066000        8.000000
 N         4.970000        8.607000        8.000000
 N         4.970000        6.148000        8.000000
 N         7.100000       12.295000        8.000000
 N         7.100000        9.836000        8.000000
 N         7.100000        7.377000        8.000000
 N         0.710000        6.148000        8.000000
 N         0.710000        8.607000        8.000000
 N         0.710000       11.066000        8.000000
 N         6.390000       11.066000       11.306000
 N         6.390000        8.607000       11.306000
 N         6.390000        6.148000       11.306000
 N         2.130000       11.066000       11.306000
 N         2.130000        8.607000       11.306000
 N         2.130000        6.148000       11.306000
 N         4.260000       12.295000       11.306000
 N         4.260000        9.836000       11.306000
 N         4.260000        7.377000       11.306000
K_POINTS automatic
10 10 1 1 1 0
CELL_PARAMETERS
8.51980 0.00000 0.00000
0.00000 7.37600 0.00000
0.00000 0.00000 22.6120
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------
The results are :

1- Final energy (obtained from last relaxation step) vs cutoff (ecutwfc)

cut20: Final energy   =    -857.6291985882 Ry
cut30: Final energy   =    -876.5012327526 Ry
cut40: Final energy   =    -885.4765196610 Ry
cut50: Final energy   =    -890.0493283821 Ry
cut60: Final energy   =    -892.0114549785 Ry
cut70: Final energy   =    -892.8706506804 Ry
cut80: Final energy   =    -893.2520149989 Ry

When I plot the graph, it looks like ecutwfc =60 is optimal. Is it right? Is
it the right way to do it? Is the final energy (obtained from last
relaxation step) the right quantity?

------------------------------------------------------------------------------------------------------------------------------------------------------------
2- For Final energy (obtained from last relaxation step) vs d interlayer
distance at cutoff ecutwfc = 60.0:

d=2.5= Final energy   =    -892.0122348924 Ry
d=3.0= Final energy   =    -892.0119194861 Ry
d=3.1= Final energy   =    -892.0089055437 Ry
d=3.2= Final energy   =    -892.0104083862 Ry
d=3.3= Final energy   =    -892.0115677649 Ry
d=3.4= Final energy   =    -892.0113018510 Ry
d=3.5= Final energy   =    -892.0121118001 Ry
d=3.6= Final energy   =    -892.0113544429 Ry
d=3.7= Final energy   =    -892.0096184164 Ry
d=3.9= Final energy   =    -892.0041914533 Ry

There are fluctuations in the data? Is it normal?
-----------------------------------------------------------------------------------------------------------------------------------------------------

3-  For Final energy (obtained from last relaxation step) vs d interlayer
distance at cutoff ecutwfc = 50.0:

d=2.5= Final energy   =    -890.0504214490 Ry
d=2.8= Final energy   =    -890.0503533642 Ry
d=2.9= Final energy   =    -890.0503471460 Ry
d=3.0= Final energy   =    -890.0486572147 Ry
d=3.1= Final energy   =    -890.0491375298 Ry
d=3.2= Final energy   =    -890.0480863744 Ry
d=3.3= Final energy   =    -890.0492074574 Ry
d=3.4= Final energy   =    -890.0501303488 Ry
d=3.6= Final energy   =    -890.0488317041 Ry
d=3.5= Final energy   =    -890.0492797825 Ry
d=3.7= Final energy   =    -890.0470527582 Ry
d=3.8= Final energy   =    -890.0443250729 Ry
d=3.9= Final energy   =    -890.0412177248 Ry

Same thing for these data.
Is there any thing wrong?
Your suggestions are welcomed.

Thank you in advance for your help!

Regards,

ME
University of Houston
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From nnlinh at sissa.it  Tue Jan 26 18:02:09 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Tue, 26 Jan 2010 18:02:09 +0100
Subject: [Pw_forum] Comments on Graphene on BN relaxation
In-Reply-To: <e7d8db1f1001260822j486385edwd24853012912addc@mail.gmail.com>
References: <e7d8db1f1001260822j486385edwd24853012912addc@mail.gmail.com>
Message-ID: <4B5F2011.2010100@sissa.it>

 > When I plot the graph, it looks like ecutwfc =60 is optimal. Is it 
right? Is it the right way to do > it? Is the final energy (obtained 
from last relaxation step) the right quantity?
I think what you did for checking E vs. ecutwfc is right. However, with 
the big model it could be quite expensive. You can do like that: you 
choose an ecutwfc value firstly, for example ecutwfc = 40 Ry, and relax 
your model with that value, then increase the value ecutwcf and run scf 
only, you can obtain a relation E vs. ecutwfc in similar.

 > For Final energy (obtained from last relaxation step) vs d interlayer 
distance at cutoff ecutwfc = 50.0:
 > .... ecutwfc = 60.0
I am confusing about increasing of d values in your models.
     If you keep the sizes of supercell unchanged, when increasing the 
value of d, the 3rd layer of the above supercell and 1st layer of the 
below supercell should be approached too close together, i.e. , let try 
visualizing by Xcryden at different values of d. And it can reduce an 
increase of energy of your models as d is lager.
       
Good luck,    
Linh
mohamed sabri majdoub wrote:
> Dear all,
>
> I run calculations of 1 layer of graphene on bilyaer boron nitride.
> I am trying to study the Energy vs cutoff and Energy vs interlayer 
> distance d between the graphene layer and top of BN layer.
> I got the following results after several runs. Is it the right way to 
> do it?
> Here is the input file I am using:
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>  &control
>              title = 'GphBN'
>        calculation = 'relax'
>             outdir = '/pwscf/pwscftemp'
>             prefix = 'GphBN'
>         pseudo_dir = '/pseudopot-C-B-N'
>           tprnfor  = .t.
>       restart_mode = 'from_scratch'
>         wf_collect = .true.
>            disk_io = 'low'
>  /
>  &system
>              ibrav = 0,
>          celldm(1) = 1.8897261
>                nat = 72,
>               ntyp = 3,
>            ecutwfc = 60.0
>        occupations = 'smearing'
>           smearing = 'gaussian'
>            degauss = 0.003675
>
>  /
>  &electrons
>     mixing_mode = 'local-TF'
>     mixing_beta = 0.05
>     diagonalization = 'david'
>     conv_thr = 1.D-5
>  /
>  &ions
>   trust_radius_ini = 0.10
>
>  /
>  &cell
>  
> ATOMIC_SPECIES
>  B    10.81100   B.pz-vbc.UPF
>  C    12.01070   C.pz-vbc.UPF
>  N    14.00674   N.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
>  B         0.710000        8.607000       11.306000
>  B         0.710000       11.066000       11.306000
>  B         2.840000        7.377000       11.306000
>  B         0.710000        6.148000       11.306000
>  B         6.390000        6.148000        8.000000
>  B         6.390000        8.607000        8.000000
>  B         6.390000       11.066000        8.000000
>  B         2.840000        9.836000       11.306000
>  B         7.100000        7.377000       11.306000
>  B         7.100000        9.836000       11.306000
>  B         7.100000       12.295000       11.306000
>  B         4.970000       11.066000       11.306000
>  B         2.840000       12.295000       11.306000
>  B         4.970000        6.148000       11.306000
>  B         4.970000        8.607000       11.306000
>  B         4.260000        7.377000        8.000000
>  B         2.130000       11.066000        8.000000
>  B         2.130000        8.607000        8.000000
>  B         2.130000        6.148000        8.000000
>  B         4.260000        9.836000        8.000000
>  B         0.000000        7.377000        8.000000
>  B         0.000000        9.836000        8.000000
>  B         4.260000       12.295000        8.000000
>  B         0.000000       12.295000        8.000000
>  C         2.130000        6.148000       14.106000
>  C         2.130000        8.607000       14.106000
>  C         2.130000       11.066000       14.106000
>  C         0.000000       12.295000       14.106000
>  C         0.000000        9.836000       14.106000
>  C         0.000000        7.377000       14.106000
>  C         0.710000       11.066000       14.106000
>  C         0.710000        8.607000       14.106000
>  C         0.710000        6.148000       14.106000
>  C         6.390000        8.607000       14.106000
>  C         6.390000        6.148000       14.106000
>  C         4.970000       11.066000       14.106000
>  C         6.390000       11.066000       14.106000
>  C         7.100000       12.295000       14.106000
>  C         7.100000        9.836000       14.106000
>  C         7.100000        7.377000       14.106000
>  C         4.970000        8.607000       14.106000
>  C         2.840000       12.295000       14.106000
>  C         2.840000        9.836000       14.106000
>  C         2.840000        7.377000       14.106000
>  C         4.260000        7.377000       14.106000
>  C         4.970000        6.148000       14.106000
>  C         4.260000       12.295000       14.106000
>  C         4.260000        9.836000       14.106000
>  N         0.000000       12.295000       11.306000
>  N         0.000000        9.836000       11.306000
>  N         0.000000        7.377000       11.306000
>  N         2.840000        7.377000        8.000000
>  N         2.840000        9.836000        8.000000
>  N         2.840000       12.295000        8.000000
>  N         4.970000       11.066000        8.000000
>  N         4.970000        8.607000        8.000000
>  N         4.970000        6.148000        8.000000
>  N         7.100000       12.295000        8.000000
>  N         7.100000        9.836000        8.000000
>  N         7.100000        7.377000        8.000000
>  N         0.710000        6.148000        8.000000
>  N         0.710000        8.607000        8.000000
>  N         0.710000       11.066000        8.000000
>  N         6.390000       11.066000       11.306000
>  N         6.390000        8.607000       11.306000
>  N         6.390000        6.148000       11.306000
>  N         2.130000       11.066000       11.306000
>  N         2.130000        8.607000       11.306000
>  N         2.130000        6.148000       11.306000
>  N         4.260000       12.295000       11.306000
>  N         4.260000        9.836000       11.306000
>  N         4.260000        7.377000       11.306000
> K_POINTS automatic
> 10 10 1 1 1 0 
> CELL_PARAMETERS
> 8.51980 0.00000 0.00000
> 0.00000 7.37600 0.00000
> 0.00000 0.00000 22.6120
> -------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> The results are :
>
> 1- Final energy (obtained from last relaxation step) vs cutoff (ecutwfc)
>
> cut20: Final energy   =    -857.6291985882 Ry
> cut30: Final energy   =    -876.5012327526 Ry
> cut40: Final energy   =    -885.4765196610 Ry
> cut50: Final energy   =    -890.0493283821 Ry
> cut60: Final energy   =    -892.0114549785 Ry
> cut70: Final energy   =    -892.8706506804 Ry
> cut80: Final energy   =    -893.2520149989 Ry
>
> When I plot the graph, it looks like ecutwfc =60 is optimal. Is it 
> right? Is it the right way to do it? Is the final energy (obtained 
> from last relaxation step) the right quantity?
>
> ------------------------------------------------------------------------------------------------------------------------------------------------------------
> 2- For Final energy (obtained from last relaxation step) vs d 
> interlayer distance at cutoff ecutwfc = 60.0:
>
> d=2.5= Final energy   =    -892.0122348924 Ry
> d=3.0= Final energy   =    -892.0119194861 Ry
> d=3.1= Final energy   =    -892.0089055437 Ry
> d=3.2= Final energy   =    -892.0104083862 Ry
> d=3.3= Final energy   =    -892.0115677649 Ry
> d=3.4= Final energy   =    -892.0113018510 Ry
> d=3.5= Final energy   =    -892.0121118001 Ry
> d=3.6= Final energy   =    -892.0113544429 Ry
> d=3.7= Final energy   =    -892.0096184164 Ry
> d=3.9= Final energy   =    -892.0041914533 Ry
>
> There are fluctuations in the data? Is it normal?
> -----------------------------------------------------------------------------------------------------------------------------------------------------
>
> 3-  For Final energy (obtained from last relaxation step) vs d 
> interlayer distance at cutoff ecutwfc = 50.0:
>
> d=2.5= Final energy   =    -890.0504214490 Ry
> d=2.8= Final energy   =    -890.0503533642 Ry
> d=2.9= Final energy   =    -890.0503471460 Ry
> d=3.0= Final energy   =    -890.0486572147 Ry
> d=3.1= Final energy   =    -890.0491375298 Ry
> d=3.2= Final energy   =    -890.0480863744 Ry
> d=3.3= Final energy   =    -890.0492074574 Ry
> d=3.4= Final energy   =    -890.0501303488 Ry
> d=3.6= Final energy   =    -890.0488317041 Ry
> d=3.5= Final energy   =    -890.0492797825 Ry
> d=3.7= Final energy   =    -890.0470527582 Ry
> d=3.8= Final energy   =    -890.0443250729 Ry
> d=3.9= Final energy   =    -890.0412177248 Ry
>
> Same thing for these data.
> Is there any thing wrong?
> Your suggestions are welcomed.
>
> Thank you in advance for your help!
>
> Regards,
>
> ME
> University of Houston
>
>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From paulatto at sissa.it  Tue Jan 26 18:09:20 2010
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Tue, 26 Jan 2010 18:09:20 +0100
Subject: [Pw_forum] About phonon dispersion
In-Reply-To: <9b382fa71001252357l46a7a63oe8dbcda2fcee036b@mail.gmail.com>
References: <9b382fa71001252357l46a7a63oe8dbcda2fcee036b@mail.gmail.com>
Message-ID: <op.u65glug6a8x26q@vanoxite.impmc.jussieu.fr>

On Tue, 26 Jan 2010 08:57:48 +0100, Shyam Khambholja  
<physik.shyam at gmail.com> wrote:
>      Z* not found in file ni444.fc, TO-LO splitting at q=0 will be  
>      absent!
>      A direction for q was not specified:TO-LO splitting will be absent
>      from matdyn : info #        -1
>      Z* not found in file ni444.fc, TO-LO splitting at q=0 will be  
>      absent!
>      A direction for q was not specified:TO-LO splitting will be absent
> So, please help me.

Dear Shyam,
those are not errors, the code is just telling you that you will not have  
LO-TO splitting because you have not specified the necessary parameters in  
the phonon input file (epsil=.true., or zue=.true., I think). Anyway, not  
all materials present a LO-TO splitting: you can just check the literature  
to verify if you have to worry in your specific case.

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 majdoub at gmail.com  Tue Jan 26 19:20:19 2010
From: majdoub at gmail.com (mohamed sabri majdoub)
Date: Tue, 26 Jan 2010 12:20:19 -0600
Subject: [Pw_forum] Comments on Graphene on BN relaxation
In-Reply-To: <4B5F2011.2010100@sissa.it>
References: <e7d8db1f1001260822j486385edwd24853012912addc@mail.gmail.com>
	<4B5F2011.2010100@sissa.it>
Message-ID: <e7d8db1f1001261020h384f6145k4aea8d7f0650d716@mail.gmail.com>

Dear Linh,

Thank you for your response.
So, do you suggest that I should increase the supercell size (by the same
amount of d increase) each time I increase the value of d?

Thanks,

On Tue, Jan 26, 2010 at 11:02 AM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:

>  > When I plot the graph, it looks like ecutwfc =60 is optimal. Is it
> right? Is it the right way to do > it? Is the final energy (obtained
> from last relaxation step) the right quantity?
> I think what you did for checking E vs. ecutwfc is right. However, with
> the big model it could be quite expensive. You can do like that: you
> choose an ecutwfc value firstly, for example ecutwfc = 40 Ry, and relax
> your model with that value, then increase the value ecutwcf and run scf
> only, you can obtain a relation E vs. ecutwfc in similar.
>
>  > For Final energy (obtained from last relaxation step) vs d interlayer
> distance at cutoff ecutwfc = 50.0:
>  > .... ecutwfc = 60.0
> I am confusing about increasing of d values in your models.
>     If you keep the sizes of supercell unchanged, when increasing the
> value of d, the 3rd layer of the above supercell and 1st layer of the
> below supercell should be approached too close together, i.e. , let try
> visualizing by Xcryden at different values of d. And it can reduce an
> increase of energy of your models as d is lager.
>
> Good luck,
> Linh
> mohamed sabri majdoub wrote:
> > Dear all,
> >
> > I run calculations of 1 layer of graphene on bilyaer boron nitride.
> > I am trying to study the Energy vs cutoff and Energy vs interlayer
> > distance d between the graphene layer and top of BN layer.
> > I got the following results after several runs. Is it the right way to
> > do it?
> > Here is the input file I am using:
> >
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> >  &control
> >              title = 'GphBN'
> >        calculation = 'relax'
> >             outdir = '/pwscf/pwscftemp'
> >             prefix = 'GphBN'
> >         pseudo_dir = '/pseudopot-C-B-N'
> >           tprnfor  = .t.
> >       restart_mode = 'from_scratch'
> >         wf_collect = .true.
> >            disk_io = 'low'
> >  /
> >  &system
> >              ibrav = 0,
> >          celldm(1) = 1.8897261
> >                nat = 72,
> >               ntyp = 3,
> >            ecutwfc = 60.0
> >        occupations = 'smearing'
> >           smearing = 'gaussian'
> >            degauss = 0.003675
> >
> >  /
> >  &electrons
> >     mixing_mode = 'local-TF'
> >     mixing_beta = 0.05
> >     diagonalization = 'david'
> >     conv_thr = 1.D-5
> >  /
> >  &ions
> >   trust_radius_ini = 0.10
> >
> >  /
> >  &cell
> >
> > ATOMIC_SPECIES
> >  B    10.81100   B.pz-vbc.UPF
> >  C    12.01070   C.pz-vbc.UPF
> >  N    14.00674   N.pz-vbc.UPF
> > ATOMIC_POSITIONS angstrom
> >  B         0.710000        8.607000       11.306000
> >  B         0.710000       11.066000       11.306000
> >  B         2.840000        7.377000       11.306000
> >  B         0.710000        6.148000       11.306000
> >  B         6.390000        6.148000        8.000000
> >  B         6.390000        8.607000        8.000000
> >  B         6.390000       11.066000        8.000000
> >  B         2.840000        9.836000       11.306000
> >  B         7.100000        7.377000       11.306000
> >  B         7.100000        9.836000       11.306000
> >  B         7.100000       12.295000       11.306000
> >  B         4.970000       11.066000       11.306000
> >  B         2.840000       12.295000       11.306000
> >  B         4.970000        6.148000       11.306000
> >  B         4.970000        8.607000       11.306000
> >  B         4.260000        7.377000        8.000000
> >  B         2.130000       11.066000        8.000000
> >  B         2.130000        8.607000        8.000000
> >  B         2.130000        6.148000        8.000000
> >  B         4.260000        9.836000        8.000000
> >  B         0.000000        7.377000        8.000000
> >  B         0.000000        9.836000        8.000000
> >  B         4.260000       12.295000        8.000000
> >  B         0.000000       12.295000        8.000000
> >  C         2.130000        6.148000       14.106000
> >  C         2.130000        8.607000       14.106000
> >  C         2.130000       11.066000       14.106000
> >  C         0.000000       12.295000       14.106000
> >  C         0.000000        9.836000       14.106000
> >  C         0.000000        7.377000       14.106000
> >  C         0.710000       11.066000       14.106000
> >  C         0.710000        8.607000       14.106000
> >  C         0.710000        6.148000       14.106000
> >  C         6.390000        8.607000       14.106000
> >  C         6.390000        6.148000       14.106000
> >  C         4.970000       11.066000       14.106000
> >  C         6.390000       11.066000       14.106000
> >  C         7.100000       12.295000       14.106000
> >  C         7.100000        9.836000       14.106000
> >  C         7.100000        7.377000       14.106000
> >  C         4.970000        8.607000       14.106000
> >  C         2.840000       12.295000       14.106000
> >  C         2.840000        9.836000       14.106000
> >  C         2.840000        7.377000       14.106000
> >  C         4.260000        7.377000       14.106000
> >  C         4.970000        6.148000       14.106000
> >  C         4.260000       12.295000       14.106000
> >  C         4.260000        9.836000       14.106000
> >  N         0.000000       12.295000       11.306000
> >  N         0.000000        9.836000       11.306000
> >  N         0.000000        7.377000       11.306000
> >  N         2.840000        7.377000        8.000000
> >  N         2.840000        9.836000        8.000000
> >  N         2.840000       12.295000        8.000000
> >  N         4.970000       11.066000        8.000000
> >  N         4.970000        8.607000        8.000000
> >  N         4.970000        6.148000        8.000000
> >  N         7.100000       12.295000        8.000000
> >  N         7.100000        9.836000        8.000000
> >  N         7.100000        7.377000        8.000000
> >  N         0.710000        6.148000        8.000000
> >  N         0.710000        8.607000        8.000000
> >  N         0.710000       11.066000        8.000000
> >  N         6.390000       11.066000       11.306000
> >  N         6.390000        8.607000       11.306000
> >  N         6.390000        6.148000       11.306000
> >  N         2.130000       11.066000       11.306000
> >  N         2.130000        8.607000       11.306000
> >  N         2.130000        6.148000       11.306000
> >  N         4.260000       12.295000       11.306000
> >  N         4.260000        9.836000       11.306000
> >  N         4.260000        7.377000       11.306000
> > K_POINTS automatic
> > 10 10 1 1 1 0
> > CELL_PARAMETERS
> > 8.51980 0.00000 0.00000
> > 0.00000 7.37600 0.00000
> > 0.00000 0.00000 22.6120
> >
> -------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> > The results are :
> >
> > 1- Final energy (obtained from last relaxation step) vs cutoff (ecutwfc)
> >
> > cut20: Final energy   =    -857.6291985882 Ry
> > cut30: Final energy   =    -876.5012327526 Ry
> > cut40: Final energy   =    -885.4765196610 Ry
> > cut50: Final energy   =    -890.0493283821 Ry
> > cut60: Final energy   =    -892.0114549785 Ry
> > cut70: Final energy   =    -892.8706506804 Ry
> > cut80: Final energy   =    -893.2520149989 Ry
> >
> > When I plot the graph, it looks like ecutwfc =60 is optimal. Is it
> > right? Is it the right way to do it? Is the final energy (obtained
> > from last relaxation step) the right quantity?
> >
> >
> ------------------------------------------------------------------------------------------------------------------------------------------------------------
> > 2- For Final energy (obtained from last relaxation step) vs d
> > interlayer distance at cutoff ecutwfc = 60.0:
> >
> > d=2.5= Final energy   =    -892.0122348924 Ry
> > d=3.0= Final energy   =    -892.0119194861 Ry
> > d=3.1= Final energy   =    -892.0089055437 Ry
> > d=3.2= Final energy   =    -892.0104083862 Ry
> > d=3.3= Final energy   =    -892.0115677649 Ry
> > d=3.4= Final energy   =    -892.0113018510 Ry
> > d=3.5= Final energy   =    -892.0121118001 Ry
> > d=3.6= Final energy   =    -892.0113544429 Ry
> > d=3.7= Final energy   =    -892.0096184164 Ry
> > d=3.9= Final energy   =    -892.0041914533 Ry
> >
> > There are fluctuations in the data? Is it normal?
> >
> -----------------------------------------------------------------------------------------------------------------------------------------------------
> >
> > 3-  For Final energy (obtained from last relaxation step) vs d
> > interlayer distance at cutoff ecutwfc = 50.0:
> >
> > d=2.5= Final energy   =    -890.0504214490 Ry
> > d=2.8= Final energy   =    -890.0503533642 Ry
> > d=2.9= Final energy   =    -890.0503471460 Ry
> > d=3.0= Final energy   =    -890.0486572147 Ry
> > d=3.1= Final energy   =    -890.0491375298 Ry
> > d=3.2= Final energy   =    -890.0480863744 Ry
> > d=3.3= Final energy   =    -890.0492074574 Ry
> > d=3.4= Final energy   =    -890.0501303488 Ry
> > d=3.6= Final energy   =    -890.0488317041 Ry
> > d=3.5= Final energy   =    -890.0492797825 Ry
> > d=3.7= Final energy   =    -890.0470527582 Ry
> > d=3.8= Final energy   =    -890.0443250729 Ry
> > d=3.9= Final energy   =    -890.0412177248 Ry
> >
> > Same thing for these data.
> > Is there any thing wrong?
> > Your suggestions are welcomed.
> >
> > Thank you in advance for your help!
> >
> > Regards,
> >
> > ME
> > University of Houston
> >
> >
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > 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
>
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From nnlinh at sissa.it  Tue Jan 26 20:00:04 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Tue, 26 Jan 2010 20:00:04 +0100
Subject: [Pw_forum] Comments on Graphene on BN relaxation
In-Reply-To: <e7d8db1f1001261020h384f6145k4aea8d7f0650d716@mail.gmail.com>
References: <e7d8db1f1001260822j486385edwd24853012912addc@mail.gmail.com>	<4B5F2011.2010100@sissa.it>
	<e7d8db1f1001261020h384f6145k4aea8d7f0650d716@mail.gmail.com>
Message-ID: <4B5F3BB4.2050906@sissa.it>

mohamed sabri majdoub wrote:
> Dear Linh,
>
> Thank you for your response.
> So, do you suggest that I should increase the supercell size (by the 
> same amount of d increase) each time I increase the value of d?
You should do that if d values change by moving 1st and 3rd layer and 
keep middle layer.
Somehow, let try to keep away the interactions of the layers between 
neighbor supercells.
> Thanks,
>
> On Tue, Jan 26, 2010 at 11:02 AM, Ngoc Linh Nguyen <nnlinh at sissa.it 
> <mailto:nnlinh at sissa.it>> wrote:
>
>      > When I plot the graph, it looks like ecutwfc =60 is optimal. Is it
>     right? Is it the right way to do > it? Is the final energy (obtained
>     from last relaxation step) the right quantity?
>     I think what you did for checking E vs. ecutwfc is right. However,
>     with
>     the big model it could be quite expensive. You can do like that: you
>     choose an ecutwfc value firstly, for example ecutwfc = 40 Ry, and
>     relax
>     your model with that value, then increase the value ecutwcf and
>     run scf
>     only, you can obtain a relation E vs. ecutwfc in similar.
>
>      > For Final energy (obtained from last relaxation step) vs d
>     interlayer
>     distance at cutoff ecutwfc = 50.0:
>      > .... ecutwfc = 60.0
>     I am confusing about increasing of d values in your models.
>         If you keep the sizes of supercell unchanged, when increasing the
>     value of d, the 3rd layer of the above supercell and 1st layer of the
>     below supercell should be approached too close together, i.e. ,
>     let try
>     visualizing by Xcryden at different values of d. And it can reduce an
>     increase of energy of your models as d is lager.
>
>     Good luck,
>     Linh
>     mohamed sabri majdoub wrote:
>     > Dear all,
>     >
>     > I run calculations of 1 layer of graphene on bilyaer boron nitride.
>     > I am trying to study the Energy vs cutoff and Energy vs interlayer
>     > distance d between the graphene layer and top of BN layer.
>     > I got the following results after several runs. Is it the right
>     way to
>     > do it?
>     > Here is the input file I am using:
>     >
>     ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>     >  &control
>     >              title = 'GphBN'
>     >        calculation = 'relax'
>     >             outdir = '/pwscf/pwscftemp'
>     >             prefix = 'GphBN'
>     >         pseudo_dir = '/pseudopot-C-B-N'
>     >           tprnfor  = .t.
>     >       restart_mode = 'from_scratch'
>     >         wf_collect = .true.
>     >            disk_io = 'low'
>     >  /
>     >  &system
>     >              ibrav = 0,
>     >          celldm(1) = 1.8897261
>     >                nat = 72,
>     >               ntyp = 3,
>     >            ecutwfc = 60.0
>     >        occupations = 'smearing'
>     >           smearing = 'gaussian'
>     >            degauss = 0.003675
>     >
>     >  /
>     >  &electrons
>     >     mixing_mode = 'local-TF'
>     >     mixing_beta = 0.05
>     >     diagonalization = 'david'
>     >     conv_thr = 1.D-5
>     >  /
>     >  &ions
>     >   trust_radius_ini = 0.10
>     >
>     >  /
>     >  &cell
>     >
>     > ATOMIC_SPECIES
>     >  B    10.81100   B.pz-vbc.UPF
>     >  C    12.01070   C.pz-vbc.UPF
>     >  N    14.00674   N.pz-vbc.UPF
>     > ATOMIC_POSITIONS angstrom
>     >  B         0.710000        8.607000       11.306000
>     >  B         0.710000       11.066000       11.306000
>     >  B         2.840000        7.377000       11.306000
>     >  B         0.710000        6.148000       11.306000
>     >  B         6.390000        6.148000        8.000000
>     >  B         6.390000        8.607000        8.000000
>     >  B         6.390000       11.066000        8.000000
>     >  B         2.840000        9.836000       11.306000
>     >  B         7.100000        7.377000       11.306000
>     >  B         7.100000        9.836000       11.306000
>     >  B         7.100000       12.295000       11.306000
>     >  B         4.970000       11.066000       11.306000
>     >  B         2.840000       12.295000       11.306000
>     >  B         4.970000        6.148000       11.306000
>     >  B         4.970000        8.607000       11.306000
>     >  B         4.260000        7.377000        8.000000
>     >  B         2.130000       11.066000        8.000000
>     >  B         2.130000        8.607000        8.000000
>     >  B         2.130000        6.148000        8.000000
>     >  B         4.260000        9.836000        8.000000
>     >  B         0.000000        7.377000        8.000000
>     >  B         0.000000        9.836000        8.000000
>     >  B         4.260000       12.295000        8.000000
>     >  B         0.000000       12.295000        8.000000
>     >  C         2.130000        6.148000       14.106000
>     >  C         2.130000        8.607000       14.106000
>     >  C         2.130000       11.066000       14.106000
>     >  C         0.000000       12.295000       14.106000
>     >  C         0.000000        9.836000       14.106000
>     >  C         0.000000        7.377000       14.106000
>     >  C         0.710000       11.066000       14.106000
>     >  C         0.710000        8.607000       14.106000
>     >  C         0.710000        6.148000       14.106000
>     >  C         6.390000        8.607000       14.106000
>     >  C         6.390000        6.148000       14.106000
>     >  C         4.970000       11.066000       14.106000
>     >  C         6.390000       11.066000       14.106000
>     >  C         7.100000       12.295000       14.106000
>     >  C         7.100000        9.836000       14.106000
>     >  C         7.100000        7.377000       14.106000
>     >  C         4.970000        8.607000       14.106000
>     >  C         2.840000       12.295000       14.106000
>     >  C         2.840000        9.836000       14.106000
>     >  C         2.840000        7.377000       14.106000
>     >  C         4.260000        7.377000       14.106000
>     >  C         4.970000        6.148000       14.106000
>     >  C         4.260000       12.295000       14.106000
>     >  C         4.260000        9.836000       14.106000
>     >  N         0.000000       12.295000       11.306000
>     >  N         0.000000        9.836000       11.306000
>     >  N         0.000000        7.377000       11.306000
>     >  N         2.840000        7.377000        8.000000
>     >  N         2.840000        9.836000        8.000000
>     >  N         2.840000       12.295000        8.000000
>     >  N         4.970000       11.066000        8.000000
>     >  N         4.970000        8.607000        8.000000
>     >  N         4.970000        6.148000        8.000000
>     >  N         7.100000       12.295000        8.000000
>     >  N         7.100000        9.836000        8.000000
>     >  N         7.100000        7.377000        8.000000
>     >  N         0.710000        6.148000        8.000000
>     >  N         0.710000        8.607000        8.000000
>     >  N         0.710000       11.066000        8.000000
>     >  N         6.390000       11.066000       11.306000
>     >  N         6.390000        8.607000       11.306000
>     >  N         6.390000        6.148000       11.306000
>     >  N         2.130000       11.066000       11.306000
>     >  N         2.130000        8.607000       11.306000
>     >  N         2.130000        6.148000       11.306000
>     >  N         4.260000       12.295000       11.306000
>     >  N         4.260000        9.836000       11.306000
>     >  N         4.260000        7.377000       11.306000
>     > K_POINTS automatic
>     > 10 10 1 1 1 0
>     > CELL_PARAMETERS
>     > 8.51980 0.00000 0.00000
>     > 0.00000 7.37600 0.00000
>     > 0.00000 0.00000 22.6120
>     >
>     -------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>     > The results are :
>     >
>     > 1- Final energy (obtained from last relaxation step) vs cutoff
>     (ecutwfc)
>     >
>     > cut20: Final energy   =    -857.6291985882 Ry
>     > cut30: Final energy   =    -876.5012327526 Ry
>     > cut40: Final energy   =    -885.4765196610 Ry
>     > cut50: Final energy   =    -890.0493283821 Ry
>     > cut60: Final energy   =    -892.0114549785 Ry
>     > cut70: Final energy   =    -892.8706506804 Ry
>     > cut80: Final energy   =    -893.2520149989 Ry
>     >
>     > When I plot the graph, it looks like ecutwfc =60 is optimal. Is it
>     > right? Is it the right way to do it? Is the final energy (obtained
>     > from last relaxation step) the right quantity?
>     >
>     >
>     ------------------------------------------------------------------------------------------------------------------------------------------------------------
>     > 2- For Final energy (obtained from last relaxation step) vs d
>     > interlayer distance at cutoff ecutwfc = 60.0:
>     >
>     > d=2.5= Final energy   =    -892.0122348924 Ry
>     > d=3.0= Final energy   =    -892.0119194861 Ry
>     > d=3.1= Final energy   =    -892.0089055437 Ry
>     > d=3.2= Final energy   =    -892.0104083862 Ry
>     > d=3.3= Final energy   =    -892.0115677649 Ry
>     > d=3.4= Final energy   =    -892.0113018510 Ry
>     > d=3.5= Final energy   =    -892.0121118001 Ry
>     > d=3.6= Final energy   =    -892.0113544429 Ry
>     > d=3.7= Final energy   =    -892.0096184164 Ry
>     > d=3.9= Final energy   =    -892.0041914533 Ry
>     >
>     > There are fluctuations in the data? Is it normal?
>     >
>     -----------------------------------------------------------------------------------------------------------------------------------------------------
>     >
>     > 3-  For Final energy (obtained from last relaxation step) vs d
>     > interlayer distance at cutoff ecutwfc = 50.0:
>     >
>     > d=2.5= Final energy   =    -890.0504214490 Ry
>     > d=2.8= Final energy   =    -890.0503533642 Ry
>     > d=2.9= Final energy   =    -890.0503471460 Ry
>     > d=3.0= Final energy   =    -890.0486572147 Ry
>     > d=3.1= Final energy   =    -890.0491375298 Ry
>     > d=3.2= Final energy   =    -890.0480863744 Ry
>     > d=3.3= Final energy   =    -890.0492074574 Ry
>     > d=3.4= Final energy   =    -890.0501303488 Ry
>     > d=3.6= Final energy   =    -890.0488317041 Ry
>     > d=3.5= Final energy   =    -890.0492797825 Ry
>     > d=3.7= Final energy   =    -890.0470527582 Ry
>     > d=3.8= Final energy   =    -890.0443250729 Ry
>     > d=3.9= Final energy   =    -890.0412177248 Ry
>     >
>     > Same thing for these data.
>     > Is there any thing wrong?
>     > Your suggestions are welcomed.
>     >
>     > Thank you in advance for your help!
>     >
>     > Regards,
>     >
>     > ME
>     > University of Houston
>     >
>     >
>     >
>     >
>     >
>     ------------------------------------------------------------------------
>     >
>     > _______________________________________________
>     > 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
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>   


From majdoub at gmail.com  Tue Jan 26 20:24:55 2010
From: majdoub at gmail.com (mohamed sabri majdoub)
Date: Tue, 26 Jan 2010 13:24:55 -0600
Subject: [Pw_forum] Comments on Graphene on BN relaxation
In-Reply-To: <4B5F3BB4.2050906@sissa.it>
References: <e7d8db1f1001260822j486385edwd24853012912addc@mail.gmail.com>
	<4B5F2011.2010100@sissa.it>
	<e7d8db1f1001261020h384f6145k4aea8d7f0650d716@mail.gmail.com>
	<4B5F3BB4.2050906@sissa.it>
Message-ID: <e7d8db1f1001261124h47b60d8bi5bcc3994f21a8858@mail.gmail.com>

Dear Linh,

I am trying to understand what you just explain.
If I keep the bottom and middle layer fixed (BN layers) and I only translate
the third layer on the top of them (graphene) by an amount corresponding to
the interlayer increase d. For example delta d =0.1 Ang.
Originally, the interlayer distance is for example d=3.3 Ang  is increased
to 3.4 Ang by moving top layer up by 0.1 Ang and increasing the supercell
size in the z direction by 0.1 Ang. I mean adding 0.1 Ang more vacuum on the
top layer to keep a vacuum distances on the top graphene and bottom BN layer
of 8 Ang for each side.
Is it the right way?

Thank you very much for your help.

On Tue, Jan 26, 2010 at 1:00 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:

> mohamed sabri majdoub wrote:
> > Dear Linh,
> >
> > Thank you for your response.
> > So, do you suggest that I should increase the supercell size (by the
> > same amount of d increase) each time I increase the value of d?
> You should do that if d values change by moving 1st and 3rd layer and
> keep middle layer.
> Somehow, let try to keep away the interactions of the layers between
> neighbor supercells.
> > Thanks,
> >
> > On Tue, Jan 26, 2010 at 11:02 AM, Ngoc Linh Nguyen <nnlinh at sissa.it
> > <mailto:nnlinh at sissa.it>> wrote:
> >
> >      > When I plot the graph, it looks like ecutwfc =60 is optimal. Is it
> >     right? Is it the right way to do > it? Is the final energy (obtained
> >     from last relaxation step) the right quantity?
> >     I think what you did for checking E vs. ecutwfc is right. However,
> >     with
> >     the big model it could be quite expensive. You can do like that: you
> >     choose an ecutwfc value firstly, for example ecutwfc = 40 Ry, and
> >     relax
> >     your model with that value, then increase the value ecutwcf and
> >     run scf
> >     only, you can obtain a relation E vs. ecutwfc in similar.
> >
> >      > For Final energy (obtained from last relaxation step) vs d
> >     interlayer
> >     distance at cutoff ecutwfc = 50.0:
> >      > .... ecutwfc = 60.0
> >     I am confusing about increasing of d values in your models.
> >         If you keep the sizes of supercell unchanged, when increasing the
> >     value of d, the 3rd layer of the above supercell and 1st layer of the
> >     below supercell should be approached too close together, i.e. ,
> >     let try
> >     visualizing by Xcryden at different values of d. And it can reduce an
> >     increase of energy of your models as d is lager.
> >
> >     Good luck,
> >     Linh
> >     mohamed sabri majdoub wrote:
> >     > Dear all,
> >     >
> >     > I run calculations of 1 layer of graphene on bilyaer boron nitride.
> >     > I am trying to study the Energy vs cutoff and Energy vs interlayer
> >     > distance d between the graphene layer and top of BN layer.
> >     > I got the following results after several runs. Is it the right
> >     way to
> >     > do it?
> >     > Here is the input file I am using:
> >     >
> >
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> >     >  &control
> >     >              title = 'GphBN'
> >     >        calculation = 'relax'
> >     >             outdir = '/pwscf/pwscftemp'
> >     >             prefix = 'GphBN'
> >     >         pseudo_dir = '/pseudopot-C-B-N'
> >     >           tprnfor  = .t.
> >     >       restart_mode = 'from_scratch'
> >     >         wf_collect = .true.
> >     >            disk_io = 'low'
> >     >  /
> >     >  &system
> >     >              ibrav = 0,
> >     >          celldm(1) = 1.8897261
> >     >                nat = 72,
> >     >               ntyp = 3,
> >     >            ecutwfc = 60.0
> >     >        occupations = 'smearing'
> >     >           smearing = 'gaussian'
> >     >            degauss = 0.003675
> >     >
> >     >  /
> >     >  &electrons
> >     >     mixing_mode = 'local-TF'
> >     >     mixing_beta = 0.05
> >     >     diagonalization = 'david'
> >     >     conv_thr = 1.D-5
> >     >  /
> >     >  &ions
> >     >   trust_radius_ini = 0.10
> >     >
> >     >  /
> >     >  &cell
> >     >
> >     > ATOMIC_SPECIES
> >     >  B    10.81100   B.pz-vbc.UPF
> >     >  C    12.01070   C.pz-vbc.UPF
> >     >  N    14.00674   N.pz-vbc.UPF
> >     > ATOMIC_POSITIONS angstrom
> >     >  B         0.710000        8.607000       11.306000
> >     >  B         0.710000       11.066000       11.306000
> >     >  B         2.840000        7.377000       11.306000
> >     >  B         0.710000        6.148000       11.306000
> >     >  B         6.390000        6.148000        8.000000
> >     >  B         6.390000        8.607000        8.000000
> >     >  B         6.390000       11.066000        8.000000
> >     >  B         2.840000        9.836000       11.306000
> >     >  B         7.100000        7.377000       11.306000
> >     >  B         7.100000        9.836000       11.306000
> >     >  B         7.100000       12.295000       11.306000
> >     >  B         4.970000       11.066000       11.306000
> >     >  B         2.840000       12.295000       11.306000
> >     >  B         4.970000        6.148000       11.306000
> >     >  B         4.970000        8.607000       11.306000
> >     >  B         4.260000        7.377000        8.000000
> >     >  B         2.130000       11.066000        8.000000
> >     >  B         2.130000        8.607000        8.000000
> >     >  B         2.130000        6.148000        8.000000
> >     >  B         4.260000        9.836000        8.000000
> >     >  B         0.000000        7.377000        8.000000
> >     >  B         0.000000        9.836000        8.000000
> >     >  B         4.260000       12.295000        8.000000
> >     >  B         0.000000       12.295000        8.000000
> >     >  C         2.130000        6.148000       14.106000
> >     >  C         2.130000        8.607000       14.106000
> >     >  C         2.130000       11.066000       14.106000
> >     >  C         0.000000       12.295000       14.106000
> >     >  C         0.000000        9.836000       14.106000
> >     >  C         0.000000        7.377000       14.106000
> >     >  C         0.710000       11.066000       14.106000
> >     >  C         0.710000        8.607000       14.106000
> >     >  C         0.710000        6.148000       14.106000
> >     >  C         6.390000        8.607000       14.106000
> >     >  C         6.390000        6.148000       14.106000
> >     >  C         4.970000       11.066000       14.106000
> >     >  C         6.390000       11.066000       14.106000
> >     >  C         7.100000       12.295000       14.106000
> >     >  C         7.100000        9.836000       14.106000
> >     >  C         7.100000        7.377000       14.106000
> >     >  C         4.970000        8.607000       14.106000
> >     >  C         2.840000       12.295000       14.106000
> >     >  C         2.840000        9.836000       14.106000
> >     >  C         2.840000        7.377000       14.106000
> >     >  C         4.260000        7.377000       14.106000
> >     >  C         4.970000        6.148000       14.106000
> >     >  C         4.260000       12.295000       14.106000
> >     >  C         4.260000        9.836000       14.106000
> >     >  N         0.000000       12.295000       11.306000
> >     >  N         0.000000        9.836000       11.306000
> >     >  N         0.000000        7.377000       11.306000
> >     >  N         2.840000        7.377000        8.000000
> >     >  N         2.840000        9.836000        8.000000
> >     >  N         2.840000       12.295000        8.000000
> >     >  N         4.970000       11.066000        8.000000
> >     >  N         4.970000        8.607000        8.000000
> >     >  N         4.970000        6.148000        8.000000
> >     >  N         7.100000       12.295000        8.000000
> >     >  N         7.100000        9.836000        8.000000
> >     >  N         7.100000        7.377000        8.000000
> >     >  N         0.710000        6.148000        8.000000
> >     >  N         0.710000        8.607000        8.000000
> >     >  N         0.710000       11.066000        8.000000
> >     >  N         6.390000       11.066000       11.306000
> >     >  N         6.390000        8.607000       11.306000
> >     >  N         6.390000        6.148000       11.306000
> >     >  N         2.130000       11.066000       11.306000
> >     >  N         2.130000        8.607000       11.306000
> >     >  N         2.130000        6.148000       11.306000
> >     >  N         4.260000       12.295000       11.306000
> >     >  N         4.260000        9.836000       11.306000
> >     >  N         4.260000        7.377000       11.306000
> >     > K_POINTS automatic
> >     > 10 10 1 1 1 0
> >     > CELL_PARAMETERS
> >     > 8.51980 0.00000 0.00000
> >     > 0.00000 7.37600 0.00000
> >     > 0.00000 0.00000 22.6120
> >     >
> >
> -------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> >     > The results are :
> >     >
> >     > 1- Final energy (obtained from last relaxation step) vs cutoff
> >     (ecutwfc)
> >     >
> >     > cut20: Final energy   =    -857.6291985882 Ry
> >     > cut30: Final energy   =    -876.5012327526 Ry
> >     > cut40: Final energy   =    -885.4765196610 Ry
> >     > cut50: Final energy   =    -890.0493283821 Ry
> >     > cut60: Final energy   =    -892.0114549785 Ry
> >     > cut70: Final energy   =    -892.8706506804 Ry
> >     > cut80: Final energy   =    -893.2520149989 Ry
> >     >
> >     > When I plot the graph, it looks like ecutwfc =60 is optimal. Is it
> >     > right? Is it the right way to do it? Is the final energy (obtained
> >     > from last relaxation step) the right quantity?
> >     >
> >     >
> >
> ------------------------------------------------------------------------------------------------------------------------------------------------------------
> >     > 2- For Final energy (obtained from last relaxation step) vs d
> >     > interlayer distance at cutoff ecutwfc = 60.0:
> >     >
> >     > d=2.5= Final energy   =    -892.0122348924 Ry
> >     > d=3.0= Final energy   =    -892.0119194861 Ry
> >     > d=3.1= Final energy   =    -892.0089055437 Ry
> >     > d=3.2= Final energy   =    -892.0104083862 Ry
> >     > d=3.3= Final energy   =    -892.0115677649 Ry
> >     > d=3.4= Final energy   =    -892.0113018510 Ry
> >     > d=3.5= Final energy   =    -892.0121118001 Ry
> >     > d=3.6= Final energy   =    -892.0113544429 Ry
> >     > d=3.7= Final energy   =    -892.0096184164 Ry
> >     > d=3.9= Final energy   =    -892.0041914533 Ry
> >     >
> >     > There are fluctuations in the data? Is it normal?
> >     >
> >
> -----------------------------------------------------------------------------------------------------------------------------------------------------
> >     >
> >     > 3-  For Final energy (obtained from last relaxation step) vs d
> >     > interlayer distance at cutoff ecutwfc = 50.0:
> >     >
> >     > d=2.5= Final energy   =    -890.0504214490 Ry
> >     > d=2.8= Final energy   =    -890.0503533642 Ry
> >     > d=2.9= Final energy   =    -890.0503471460 Ry
> >     > d=3.0= Final energy   =    -890.0486572147 Ry
> >     > d=3.1= Final energy   =    -890.0491375298 Ry
> >     > d=3.2= Final energy   =    -890.0480863744 Ry
> >     > d=3.3= Final energy   =    -890.0492074574 Ry
> >     > d=3.4= Final energy   =    -890.0501303488 Ry
> >     > d=3.6= Final energy   =    -890.0488317041 Ry
> >     > d=3.5= Final energy   =    -890.0492797825 Ry
> >     > d=3.7= Final energy   =    -890.0470527582 Ry
> >     > d=3.8= Final energy   =    -890.0443250729 Ry
> >     > d=3.9= Final energy   =    -890.0412177248 Ry
> >     >
> >     > Same thing for these data.
> >     > Is there any thing wrong?
> >     > Your suggestions are welcomed.
> >     >
> >     > Thank you in advance for your help!
> >     >
> >     > Regards,
> >     >
> >     > ME
> >     > University of Houston
> >     >
> >     >
> >     >
> >     >
> >     >
> >
> ------------------------------------------------------------------------
> >     >
> >     > _______________________________________________
> >     > 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
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From eyvaz_isaev at yahoo.com  Tue Jan 26 20:31:41 2010
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 26 Jan 2010 11:31:41 -0800 (PST)
Subject: [Pw_forum] About phonon dispersion
In-Reply-To: <9b382fa71001252357l46a7a63oe8dbcda2fcee036b@mail.gmail.com>
Message-ID: <483840.86138.qm@web65708.mail.ac4.yahoo.com>

Dear Shyam,

Nothing is wrong with your calculations.
The message just states you have metallic system (find a line with "F"  in your IFC file), but not semiconducting. "F" (FALSE) means your IFC file does  not contain neither macroscopic dielectric constant, nor Born effective charges (hence, LO-TO splitting) which  are relevant for semiconducting(insulating) system. Please have a look at a textbok, why?

Bests,
Eyvaz.
 
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Tue, 1/26/10, Shyam Khambholja <physik.shyam at gmail.com> wrote:

> From: Shyam Khambholja <physik.shyam at gmail.com>
> Subject: [Pw_forum] About phonon dispersion
> To: pw_forum at pwscf.org
> Date: Tuesday, January 26, 2010, 10:57 AM
> Dear all,
> ??????????? I want to compute phonon
> dispersion curves for nickel. when running q2r.in file,
> ??????????? I am getting following
> message.
> ?
> ?????????? reading?grid info from file
> ni.dyn0
> ?????????? reading force constants from file
> ni.dyn1
> ?????????? Dielectric tensor not
> found.
> ???????????nqs=1
> ????????? q = 0.00 0.00 0.00
> ????????? 
> ?
> ?please tell me the error in ni.ph.in
> file.
> ?
> ? Here is the ni.ph.in file
> #################################################
> 
> &inputph
> ?
> tr2_ph=1.0d-14,
> ?
> prefix='ni',
> ?
> ldisp=.true.,
> ?
> nq1=4,
> ?
> nq2=4,
> ?
> nq3=4,
> ?
> amass(1)=58.71,
> ?
> outdir='/home/birju/tmp/',
> ?
> fildyn='ni.dyn',
> ?/
> ###########################################
> ??????Also, when I am running matdyn.x
> program,?I am getting following message.
> ?
> 
> ????
> from matdyn : info #???????
> -1
> ???? Z* not found in file
> ni444.fc, TO-LO splitting at q=0 will be absent!
> 
> ???? A direction for q was not
> specified:TO-LO splitting will be absent
> ???? from matdyn : info #??????? -1
> 
> ???? Z* not found in file
> ni444.fc, TO-LO splitting at q=0 will be absent!
> ???? A direction for q was not
> specified:TO-LO splitting will be absent
> 
> ???????????
> So,
> please help me.?
> Thanks
> in advance.
> -- 
> Shyam G Khambholja
> Reseach student,
> Depratment of Physics,
> Sardar Patel University 
> 
> -----Inline Attachment Follows-----
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


      


From vtmtrinh at caltech.edu  Wed Jan 27 00:01:09 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Tue, 26 Jan 2010 15:01:09 -0800 (PST)
Subject: [Pw_forum] Body Centered Tetragonal
Message-ID: <50066.137.78.73.192.1264546869.squirrel@webmail.caltech.edu>

Dear PWSCF,

I am working on a system, which has a unit cell of body centered
tetragonal.  The Cartesian coordinates that I have are generated from a
different set of primitive vectors:

p1=(a,0,0), p2=(0,a,0), and p3=(a/2, a/2, c/2

The primitive vectors for the same unit cell in INPUT_PW are different,
which are:

V1 = a/2(1,-1,c/a), V2=a/2(1,1,c/a), V3=a/2(-1,-1,c/a)

Therefore, I cannot use the current coordinates that I have for the input
to run pw.x.  If I would like to add this option or change the primitive
vectors in the code, could you show me which parts of the code that I
should look at to do this. (I did a quick search, I see some possible
files related to this, including PW/crystal_to_car.f90, and
Modules/cell_base.f90, but I could not get to the right parts that I
expect to see.  Since I do not have much time left, it would help me a lot
if you could help).

I appreciate in advance very much for your help,

Thank you,

Trinh Vo
JPL/CalTech





From eyvaz_isaev at yahoo.com  Wed Jan 27 01:52:51 2010
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 26 Jan 2010 16:52:51 -0800 (PST)
Subject: [Pw_forum] Body Centered Tetragonal
In-Reply-To: <50066.137.78.73.192.1264546869.squirrel@webmail.caltech.edu>
Message-ID: <401732.16710.qm@web65713.mail.ac4.yahoo.com>

Hi,

--- On Wed, 1/27/10, vtmtrinh at caltech.edu <vtmtrinh at caltech.edu> wrote:
  
> Therefore, I cannot use the current coordinates that I have
> for the input to run pw.x. 

You can use "angstrom" keyword in Atomic_Positions if you have them in Cartesian and Angstrom, or "alat" - again, Cartesian, but wrt the lattice parameter a_0.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com





 
 


      


From vtmtrinh at caltech.edu  Wed Jan 27 03:07:33 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Tue, 26 Jan 2010 18:07:33 -0800 (PST)
Subject: [Pw_forum] Body Centered Tetragonal
In-Reply-To: <401732.16710.qm@web65713.mail.ac4.yahoo.com>
References: <401732.16710.qm@web65713.mail.ac4.yahoo.com>
Message-ID: <50508.137.78.73.192.1264558053.squirrel@webmail.caltech.edu>

Hi Eyvarz,


Thanks for your message.
Yes, I did this way before.  However, when I checked the output, the
crystal axes (cart. coord. in units of a_0) are still the same ones as
defined in the input_PW, i.e:

V1 = a/2(1,-1,c/a), V2=a/2(1,1,c/a), V3=a/2(-1,-1,c/a)

If use these vectors to duplicate the structure e.g in z-direction (make
supercell to see how it looks like), the duplicated structure lie in wrong
direction (as I doubted).  This makes sense since the original structure
has the crystal axes as:

p1=(a,0,0), p2=(0,a,0), and p3=(a/2, a/2, c/2).

I think another way to have the consistency is to project the original
structure to the crystal axes used in QE .  Then use the resulting
structure for the input_PW. (I thought by simply changing the primitive
vectors in the code would be faster if I knew where it is  :-)).  Let me
try this way and see how it goes.

Best,

Trinh






> Hi,
>
> --- On Wed, 1/27/10, vtmtrinh at caltech.edu <vtmtrinh at caltech.edu> wrote:
>
>> Therefore, I cannot use the current coordinates that I have
>> for the input to run pw.x.
>
> You can use "angstrom" keyword in Atomic_Positions if you have them in
> Cartesian and Angstrom, or "alat" - again, Cartesian, but wrt the lattice
> parameter a_0.
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
>
>
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From sclauzer at sissa.it  Wed Jan 27 08:51:04 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 27 Jan 2010 08:51:04 +0100
Subject: [Pw_forum] Body Centered Tetragonal
In-Reply-To: <50508.137.78.73.192.1264558053.squirrel@webmail.caltech.edu>
References: <401732.16710.qm@web65713.mail.ac4.yahoo.com>
	<50508.137.78.73.192.1264558053.squirrel@webmail.caltech.edu>
Message-ID: <4B5FF068.9090609@sissa.it>

Dear Trinh

vtmtrinh at caltech.edu wrote:
> Hi Eyvarz,
> 
> 
> Thanks for your message.
> Yes, I did this way before.  However, when I checked the output, the
> crystal axes (cart. coord. in units of a_0) are still the same ones as
> defined in the input_PW, i.e:
> 
> V1 = a/2(1,-1,c/a), V2=a/2(1,1,c/a), V3=a/2(-1,-1,c/a)

Yes, the crystal axis are fixed once you've chosen the lattice (i.e. ibrav), the 
bohr,alat,crystal,angstrom options only specify how to input the atomic coordinates, that 
are subsequently converted to the internal format.

Isn't it easy to build a transformation matrix from your choice for the crystal axis to 
the convention followed in pwscf, rather than modify the code?

> 
> If use these vectors to duplicate the structure e.g in z-direction (make
> supercell to see how it looks like), the duplicated structure lie in wrong
> direction (as I doubted).  This makes sense since the original structure
> has the crystal axes as:
> 
> p1=(a,0,0), p2=(0,a,0), and p3=(a/2, a/2, c/2).

In order to duplicate the structure in the z-direction (Cartesian), in my view the easiest 
choice is to use a simple tetragonal cell (ibrav=6), which has the 3rd axis oriented along z.

> 
> I think another way to have the consistency is to project the original
> structure to the crystal axes used in QE .  Then use the resulting
> structure for the input_PW. 

Yes this is the way I was suggesting earlier, if I understand well... seems the more 
convenient to me. You simply need to find the transformation matrix from one frame of 
reference to the other.


>(I thought by simply changing the primitive
> vectors in the code would be faster if I knew where it is  :-)).  

Maybe faster, but not safer unless you know all possible side effects.

Good luck,


GS

>Let me
> try this way and see how it goes.
> 
> Best,
> 
> Trinh
> 
> 
> 
> 
> 
> 
>> Hi,
>>
>> --- On Wed, 1/27/10, vtmtrinh at caltech.edu <vtmtrinh at caltech.edu> wrote:
>>
>>> Therefore, I cannot use the current coordinates that I have
>>> for the input to run pw.x.
>> You can use "angstrom" keyword in Atomic_Positions if you have them in
>> Cartesian and Angstrom, or "alat" - again, Cartesian, but wrt the lattice
>> parameter a_0.
>>
>> Bests,
>> Eyvaz.
>>
>> -------------------------------------------------------------------
>> Prof. Eyvaz Isaev,
>> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
>> Russia,
>> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
>> Sweden
>> Condensed Matter Theory Group, Uppsala University, Sweden
>> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> 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 nnlinh at sissa.it  Wed Jan 27 09:22:01 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Wed, 27 Jan 2010 09:22:01 +0100
Subject: [Pw_forum] Comments on Graphene on BN relaxation
In-Reply-To: <e7d8db1f1001261124h47b60d8bi5bcc3994f21a8858@mail.gmail.com>
References: <e7d8db1f1001260822j486385edwd24853012912addc@mail.gmail.com>	<4B5F2011.2010100@sissa.it>	<e7d8db1f1001261020h384f6145k4aea8d7f0650d716@mail.gmail.com>	<4B5F3BB4.2050906@sissa.it>
	<e7d8db1f1001261124h47b60d8bi5bcc3994f21a8858@mail.gmail.com>
Message-ID: <4B5FF7A9.5040104@sissa.it>

mohamed sabri majdoub wrote:
> Dear Linh,
>
> I am trying to understand what you just explain.
> If I keep the bottom and middle layer fixed (BN layers) and I only 
> translate the third layer on the top of them (graphene) by an amount 
> corresponding to the interlayer increase d. For example delta d =0.1 Ang.
> Originally, the interlayer distance is for example d=3.3 Ang  is 
> increased to 3.4 Ang by moving top layer up by 0.1 Ang and increasing 
> the supercell size in the z direction by 0.1 Ang. I mean adding 0.1 
> Ang more vacuum on the top layer to keep a vacuum distances on the top 
> graphene and bottom BN layer of 8 Ang for each side.
> Is it the right way?
Yes, it is


> Thank you very much for your help.
>
> On Tue, Jan 26, 2010 at 1:00 PM, Ngoc Linh Nguyen <nnlinh at sissa.it 
> <mailto:nnlinh at sissa.it>> wrote:
>
>     mohamed sabri majdoub wrote:
>     > Dear Linh,
>     >
>     > Thank you for your response.
>     > So, do you suggest that I should increase the supercell size (by the
>     > same amount of d increase) each time I increase the value of d?
>     You should do that if d values change by moving 1st and 3rd layer and
>     keep middle layer.
>     Somehow, let try to keep away the interactions of the layers between
>     neighbor supercells.
>     > Thanks,
>     >
>     > On Tue, Jan 26, 2010 at 11:02 AM, Ngoc Linh Nguyen
>     <nnlinh at sissa.it <mailto:nnlinh at sissa.it>
>     > <mailto:nnlinh at sissa.it <mailto:nnlinh at sissa.it>>> wrote:
>     >
>     >      > When I plot the graph, it looks like ecutwfc =60 is
>     optimal. Is it
>     >     right? Is it the right way to do > it? Is the final energy
>     (obtained
>     >     from last relaxation step) the right quantity?
>     >     I think what you did for checking E vs. ecutwfc is right.
>     However,
>     >     with
>     >     the big model it could be quite expensive. You can do like
>     that: you
>     >     choose an ecutwfc value firstly, for example ecutwfc = 40
>     Ry, and
>     >     relax
>     >     your model with that value, then increase the value ecutwcf and
>     >     run scf
>     >     only, you can obtain a relation E vs. ecutwfc in similar.
>     >
>     >      > For Final energy (obtained from last relaxation step) vs d
>     >     interlayer
>     >     distance at cutoff ecutwfc = 50.0:
>     >      > .... ecutwfc = 60.0
>     >     I am confusing about increasing of d values in your models.
>     >         If you keep the sizes of supercell unchanged, when
>     increasing the
>     >     value of d, the 3rd layer of the above supercell and 1st
>     layer of the
>     >     below supercell should be approached too close together, i.e. ,
>     >     let try
>     >     visualizing by Xcryden at different values of d. And it can
>     reduce an
>     >     increase of energy of your models as d is lager.
>     >
>     >     Good luck,
>     >     Linh
>     >     mohamed sabri majdoub wrote:
>     >     > Dear all,
>     >     >
>     >     > I run calculations of 1 layer of graphene on bilyaer boron
>     nitride.
>     >     > I am trying to study the Energy vs cutoff and Energy vs
>     interlayer
>     >     > distance d between the graphene layer and top of BN layer.
>     >     > I got the following results after several runs. Is it the
>     right
>     >     way to
>     >     > do it?
>     >     > Here is the input file I am using:
>     >     >
>     >    
>     ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>     >     >  &control
>     >     >              title = 'GphBN'
>     >     >        calculation = 'relax'
>     >     >             outdir = '/pwscf/pwscftemp'
>     >     >             prefix = 'GphBN'
>     >     >         pseudo_dir = '/pseudopot-C-B-N'
>     >     >           tprnfor  = .t.
>     >     >       restart_mode = 'from_scratch'
>     >     >         wf_collect = .true.
>     >     >            disk_io = 'low'
>     >     >  /
>     >     >  &system
>     >     >              ibrav = 0,
>     >     >          celldm(1) = 1.8897261
>     >     >                nat = 72,
>     >     >               ntyp = 3,
>     >     >            ecutwfc = 60.0
>     >     >        occupations = 'smearing'
>     >     >           smearing = 'gaussian'
>     >     >            degauss = 0.003675
>     >     >
>     >     >  /
>     >     >  &electrons
>     >     >     mixing_mode = 'local-TF'
>     >     >     mixing_beta = 0.05
>     >     >     diagonalization = 'david'
>     >     >     conv_thr = 1.D-5
>     >     >  /
>     >     >  &ions
>     >     >   trust_radius_ini = 0.10
>     >     >
>     >     >  /
>     >     >  &cell
>     >     >
>     >     > ATOMIC_SPECIES
>     >     >  B    10.81100   B.pz-vbc.UPF
>     >     >  C    12.01070   C.pz-vbc.UPF
>     >     >  N    14.00674   N.pz-vbc.UPF
>     >     > ATOMIC_POSITIONS angstrom
>     >     >  B         0.710000        8.607000       11.306000
>     >     >  B         0.710000       11.066000       11.306000
>     >     >  B         2.840000        7.377000       11.306000
>     >     >  B         0.710000        6.148000       11.306000
>     >     >  B         6.390000        6.148000        8.000000
>     >     >  B         6.390000        8.607000        8.000000
>     >     >  B         6.390000       11.066000        8.000000
>     >     >  B         2.840000        9.836000       11.306000
>     >     >  B         7.100000        7.377000       11.306000
>     >     >  B         7.100000        9.836000       11.306000
>     >     >  B         7.100000       12.295000       11.306000
>     >     >  B         4.970000       11.066000       11.306000
>     >     >  B         2.840000       12.295000       11.306000
>     >     >  B         4.970000        6.148000       11.306000
>     >     >  B         4.970000        8.607000       11.306000
>     >     >  B         4.260000        7.377000        8.000000
>     >     >  B         2.130000       11.066000        8.000000
>     >     >  B         2.130000        8.607000        8.000000
>     >     >  B         2.130000        6.148000        8.000000
>     >     >  B         4.260000        9.836000        8.000000
>     >     >  B         0.000000        7.377000        8.000000
>     >     >  B         0.000000        9.836000        8.000000
>     >     >  B         4.260000       12.295000        8.000000
>     >     >  B         0.000000       12.295000        8.000000
>     >     >  C         2.130000        6.148000       14.106000
>     >     >  C         2.130000        8.607000       14.106000
>     >     >  C         2.130000       11.066000       14.106000
>     >     >  C         0.000000       12.295000       14.106000
>     >     >  C         0.000000        9.836000       14.106000
>     >     >  C         0.000000        7.377000       14.106000
>     >     >  C         0.710000       11.066000       14.106000
>     >     >  C         0.710000        8.607000       14.106000
>     >     >  C         0.710000        6.148000       14.106000
>     >     >  C         6.390000        8.607000       14.106000
>     >     >  C         6.390000        6.148000       14.106000
>     >     >  C         4.970000       11.066000       14.106000
>     >     >  C         6.390000       11.066000       14.106000
>     >     >  C         7.100000       12.295000       14.106000
>     >     >  C         7.100000        9.836000       14.106000
>     >     >  C         7.100000        7.377000       14.106000
>     >     >  C         4.970000        8.607000       14.106000
>     >     >  C         2.840000       12.295000       14.106000
>     >     >  C         2.840000        9.836000       14.106000
>     >     >  C         2.840000        7.377000       14.106000
>     >     >  C         4.260000        7.377000       14.106000
>     >     >  C         4.970000        6.148000       14.106000
>     >     >  C         4.260000       12.295000       14.106000
>     >     >  C         4.260000        9.836000       14.106000
>     >     >  N         0.000000       12.295000       11.306000
>     >     >  N         0.000000        9.836000       11.306000
>     >     >  N         0.000000        7.377000       11.306000
>     >     >  N         2.840000        7.377000        8.000000
>     >     >  N         2.840000        9.836000        8.000000
>     >     >  N         2.840000       12.295000        8.000000
>     >     >  N         4.970000       11.066000        8.000000
>     >     >  N         4.970000        8.607000        8.000000
>     >     >  N         4.970000        6.148000        8.000000
>     >     >  N         7.100000       12.295000        8.000000
>     >     >  N         7.100000        9.836000        8.000000
>     >     >  N         7.100000        7.377000        8.000000
>     >     >  N         0.710000        6.148000        8.000000
>     >     >  N         0.710000        8.607000        8.000000
>     >     >  N         0.710000       11.066000        8.000000
>     >     >  N         6.390000       11.066000       11.306000
>     >     >  N         6.390000        8.607000       11.306000
>     >     >  N         6.390000        6.148000       11.306000
>     >     >  N         2.130000       11.066000       11.306000
>     >     >  N         2.130000        8.607000       11.306000
>     >     >  N         2.130000        6.148000       11.306000
>     >     >  N         4.260000       12.295000       11.306000
>     >     >  N         4.260000        9.836000       11.306000
>     >     >  N         4.260000        7.377000       11.306000
>     >     > K_POINTS automatic
>     >     > 10 10 1 1 1 0
>     >     > CELL_PARAMETERS
>     >     > 8.51980 0.00000 0.00000
>     >     > 0.00000 7.37600 0.00000
>     >     > 0.00000 0.00000 22.6120
>     >     >
>     >    
>     -------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>     >     > The results are :
>     >     >
>     >     > 1- Final energy (obtained from last relaxation step) vs cutoff
>     >     (ecutwfc)
>     >     >
>     >     > cut20: Final energy   =    -857.6291985882 Ry
>     >     > cut30: Final energy   =    -876.5012327526 Ry
>     >     > cut40: Final energy   =    -885.4765196610 Ry
>     >     > cut50: Final energy   =    -890.0493283821 Ry
>     >     > cut60: Final energy   =    -892.0114549785 Ry
>     >     > cut70: Final energy   =    -892.8706506804 Ry
>     >     > cut80: Final energy   =    -893.2520149989 Ry
>     >     >
>     >     > When I plot the graph, it looks like ecutwfc =60 is
>     optimal. Is it
>     >     > right? Is it the right way to do it? Is the final energy
>     (obtained
>     >     > from last relaxation step) the right quantity?
>     >     >
>     >     >
>     >    
>     ------------------------------------------------------------------------------------------------------------------------------------------------------------
>     >     > 2- For Final energy (obtained from last relaxation step) vs d
>     >     > interlayer distance at cutoff ecutwfc = 60.0:
>     >     >
>     >     > d=2.5= Final energy   =    -892.0122348924 Ry
>     >     > d=3.0= Final energy   =    -892.0119194861 Ry
>     >     > d=3.1= Final energy   =    -892.0089055437 Ry
>     >     > d=3.2= Final energy   =    -892.0104083862 Ry
>     >     > d=3.3= Final energy   =    -892.0115677649 Ry
>     >     > d=3.4= Final energy   =    -892.0113018510 Ry
>     >     > d=3.5= Final energy   =    -892.0121118001 Ry
>     >     > d=3.6= Final energy   =    -892.0113544429 Ry
>     >     > d=3.7= Final energy   =    -892.0096184164 Ry
>     >     > d=3.9= Final energy   =    -892.0041914533 Ry
>     >     >
>     >     > There are fluctuations in the data? Is it normal?
>     >     >
>     >    
>     -----------------------------------------------------------------------------------------------------------------------------------------------------
>     >     >
>     >     > 3-  For Final energy (obtained from last relaxation step) vs d
>     >     > interlayer distance at cutoff ecutwfc = 50.0:
>     >     >
>     >     > d=2.5= Final energy   =    -890.0504214490 Ry
>     >     > d=2.8= Final energy   =    -890.0503533642 Ry
>     >     > d=2.9= Final energy   =    -890.0503471460 Ry
>     >     > d=3.0= Final energy   =    -890.0486572147 Ry
>     >     > d=3.1= Final energy   =    -890.0491375298 Ry
>     >     > d=3.2= Final energy   =    -890.0480863744 Ry
>     >     > d=3.3= Final energy   =    -890.0492074574 Ry
>     >     > d=3.4= Final energy   =    -890.0501303488 Ry
>     >     > d=3.6= Final energy   =    -890.0488317041 Ry
>     >     > d=3.5= Final energy   =    -890.0492797825 Ry
>     >     > d=3.7= Final energy   =    -890.0470527582 Ry
>     >     > d=3.8= Final energy   =    -890.0443250729 Ry
>     >     > d=3.9= Final energy   =    -890.0412177248 Ry
>     >     >
>     >     > Same thing for these data.
>     >     > Is there any thing wrong?
>     >     > Your suggestions are welcomed.
>     >     >
>     >     > Thank you in advance for your help!
>     >     >
>     >     > Regards,
>     >     >
>     >     > ME
>     >     > University of Houston
>     >     >
>     >     >
>     >     >
>     >     >
>     >     >
>     >    
>     ------------------------------------------------------------------------
>     >     >
>     >     > _______________________________________________
>     >     > Pw_forum mailing list
>     >     > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     <mailto: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>
>     <mailto: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>
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>     >
>
>     _______________________________________________
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>
>
> ------------------------------------------------------------------------
>
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From giannozz at democritos.it  Wed Jan 27 11:10:15 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 27 Jan 2010 11:10:15 +0100
Subject: [Pw_forum] Body Centered Tetragonal
In-Reply-To: <50066.137.78.73.192.1264546869.squirrel@webmail.caltech.edu>
References: <50066.137.78.73.192.1264546869.squirrel@webmail.caltech.edu>
Message-ID: <4B601107.1040204@democritos.it>

vtmtrinh at caltech.edu wrote:

> The Cartesian coordinates that I have are generated from a
> different set of primitive vectors:

you can supply your choice of primitive vectors to QE using
ibrav=0 and the CELL_PARAMETERS card, as explained in the
documentation.

You could also modify flib/latgen.f90 so that it generates the
primitive vectors you like, but I don't think it is a good idea

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

From seung43210 at yahoo.com  Wed Jan 27 17:46:01 2010
From: seung43210 at yahoo.com (seunghwan lee)
Date: Wed, 27 Jan 2010 08:46:01 -0800 (PST)
Subject: [Pw_forum] Plotting isosurface with xcrysden
Message-ID: <342258.47355.qm@web50501.mail.re2.yahoo.com>

Hi All,

I am trying to plot electron density using Xcrysden with the .xsf file 
from pp.x. My system is nanotube (with lots of empty space) with the origin
at the center of nanotube. When I plot the system with Xcrysden, 
the nanotube is chopped off and redistributed into the coners of unit cell. 
I can make the atoms back together and make a whole using
"translational asymmetric unit" option, but I can't do the same for the 
isosurface of electron density. So, the isosurface remins chopped off. 
I tried to regenerate .xsf file (using pp.x) with the origin of plotting 
parallelepiped specified by e1(i), e2(i), e3(i) and x0(i), but it didn't 
make any difference.

Is there any way to fix this in Xcrysden?

Thank you for your help.

Seunghwan Lee
UNC


      

From vtmtrinh at caltech.edu  Wed Jan 27 19:48:47 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Wed, 27 Jan 2010 10:48:47 -0800 (PST)
Subject: [Pw_forum] Body Centered Tetragonal
In-Reply-To: <4B601107.1040204@democritos.it>
References: <50066.137.78.73.192.1264546869.squirrel@webmail.caltech.edu>
	<4B601107.1040204@democritos.it>
Message-ID: <49236.137.78.73.192.1264618127.squirrel@webmail.caltech.edu>

Thanks a lot Gabriel and Paolo.

I generated the new structures consistent with primitive vectors used by
QE.  The information in the output from runiing pw.x looks right for
crystal axes and tau,...now.  The supercell also looks right. However, I
still have problem when I run the job. It took too long for  one scf step
(more than 2h), and the Total Energy is so huge (positve). I have to stop
a job after 2 scf steps (I don't relax the structure, since it is very
large structure).  Some other things are wrong here, and I need to find
out. I will try the Paolo's suggestion to see if I have the same problem.

T.

> vtmtrinh at caltech.edu wrote:
>
>> The Cartesian coordinates that I have are generated from a
>> different set of primitive vectors:
>
> you can supply your choice of primitive vectors to QE using
> ibrav=0 and the CELL_PARAMETERS card, as explained in the
> documentation.
>
> You could also modify flib/latgen.f90 so that it generates the
> primitive vectors you like, but I don't think it is a good idea
>
> 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 Jan 27 19:54:45 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 27 Jan 2010 19:54:45 +0100
Subject: [Pw_forum] Body Centered Tetragonal
In-Reply-To: <49236.137.78.73.192.1264618127.squirrel@webmail.caltech.edu>
References: <50066.137.78.73.192.1264546869.squirrel@webmail.caltech.edu>
	<4B601107.1040204@democritos.it>
	<49236.137.78.73.192.1264618127.squirrel@webmail.caltech.edu>
Message-ID: <21D4BF83-91F6-45A0-AD70-72C7C008A8AF@democritos.it>


On Jan 27, 2010, at 19:48 , vtmtrinh at caltech.edu wrote:

>  Total Energy is so huge (positive)

your structure is likely not right. XCrySDen provides a simple way
to visualize it: xcrysden --pwi "input 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 vtmtrinh at caltech.edu  Wed Jan 27 19:54:06 2010
From: vtmtrinh at caltech.edu (vtmtrinh at caltech.edu)
Date: Wed, 27 Jan 2010 10:54:06 -0800 (PST)
Subject: [Pw_forum] Plotting isosurface with xcrysden
In-Reply-To: <342258.47355.qm@web50501.mail.re2.yahoo.com>
References: <342258.47355.qm@web50501.mail.re2.yahoo.com>
Message-ID: <49254.137.78.73.192.1264618446.squirrel@webmail.caltech.edu>

Hi Seunghwan,

I did not use Xcrysden, but I had the same problem when I used GOPenMol. 
I just re-formatted the density data by translating the pieces at 4
corners to the center (You may need to play around with it a little bit).
I think you may do the same thing.

Good luck,

Trinh


> Hi All,
>
> I am trying to plot electron density using Xcrysden with the .xsf file
> from pp.x. My system is nanotube (with lots of empty space) with the
> origin
> at the center of nanotube. When I plot the system with Xcrysden,
> the nanotube is chopped off and redistributed into the coners of unit
> cell.
> I can make the atoms back together and make a whole using
> "translational asymmetric unit" option, but I can't do the same for the
> isosurface of electron density. So, the isosurface remins chopped off.
> I tried to regenerate .xsf file (using pp.x) with the origin of plotting
> parallelepiped specified by e1(i), e2(i), e3(i) and x0(i), but it didn't
> make any difference.
>
> Is there any way to fix this in Xcrysden?
>
> Thank you for your help.
>
> Seunghwan Lee
> UNC
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From Norbert.Nemec.list at gmx.de  Wed Jan 27 21:40:08 2010
From: Norbert.Nemec.list at gmx.de (Norbert Nemec)
Date: Wed, 27 Jan 2010 20:40:08 +0000
Subject: [Pw_forum] CVS vs. SVN
Message-ID: <4B60A4A8.7090607@gmx.de>

Hi there,

sorry about the unsigned CVS commits. I haven't used CVS in years and 
forgot that you had to manually sign each commit.

Which brings me directly to a proposal I wanted to make: would it be 
possible to move from CVS to Subversion (SVN) with the quantum-espresso 
repository?

CVS is ancient technology and it has a number of serious shortcomings. 
SVN is designed as a replacement based on the same philosophy. Anyone 
who knows CVS should be familiar with SVN in very short time. I don't 
even want to start listing the advantages of SVN. Just look it up on the 
web if you are interested.

QE-forge does support SVN, so it would just be a matter of a one-time 
conversion of the repository and a switch of tool by all developers. I 
am absolutely certain that the developers will value the advantages in 
very short time.

Greetings,
Norbert

From quantumdft at gmail.com  Thu Jan 28 07:19:55 2010
From: quantumdft at gmail.com (vega lew)
Date: Thu, 28 Jan 2010 14:19:55 +0800
Subject: [Pw_forum] Fwd: PLUMED tutorial announcement
In-Reply-To: <20100126133904.fx2fd5o084000s40@mail.democritos.it>
References: <20100126133904.fx2fd5o084000s40@mail.democritos.it>
Message-ID: <4B612C8B.4000600@gmail.com>

Dear Layla

the web page of http://sites.google.com/site/plumedtutorial2010 is not 
reachable in my current network. I wondering whether the status of the 
website is OK.

thank you

vega

On 2010-01-26 20:39, marsamos at democritos.it wrote:
> Dear all, as we are working on the inclusion of PLUMED plug-in (for 
> metadynamic calculations) in pw and cp, it could be of interest for 
> people from the Quantum-Espresso community which field include 
> reaction path searches (diffusion, chemical reactions ...) to assist 
> to the PLUMED tutorial. See below for a detailed information.
>
> bests
>
> Layla
>
> ----- Original Message ----- From: "Barbara Corzani" <corzani at sissa.it>
> To: "sbp" <sbp at democritos.it>
> Sent: Tuesday, January 26, 2010 8:56 AM
> Subject: PLUMED tutorial announcement
>
>
> Dear all,
>>
>> We are proud to announce a CECAM tutorial on PLUMED.
>>
>> PLUMED is an open source plugin for free-energy calculations in 
>> molecular
>> systems that can be interfaced, through a simple patch procedure, 
>> with some
>> of the most popular classical molecular dynamics codes, including AMBER,
>> GROMACS, NAMD and DLPOLY. With PLUMED, the user can perform several 
>> types of
>> calculation, including metadynamics,
>> umbrella sampling and steered molecular dynamics. More information on
>> PLUMED can be found at 
>> http://merlino.mi.infn.it/~plumed<http://merlino.mi.infn.it/%7Eplumed>
>>
>> The tutorial will be held in Lausanne, Switzerland, September 28, 
>> 2010 to
>> October 1, 2010. The list of lecturers will include Davide Branduardi,
>> Giovanni Bussi, Fabio Pietrucci, Massimiliano Bonomi, Francesco Luigi
>> Gervasio, Alessandro Laio, and Michele Parrinello.
>>
>> ****Strict deadline for application is May 31****
>>
>> CECAM will cover hotel/meal expenses for all the participants. Since the
>> number of available places is limited, applicants will be selected on 
>> the
>> basis of their curriculum and scientific interests. Acceptance for
>> participation will be communicated within June 15.
>>
>> More information on the tutorial can be found at:
>> http://www.cecam.org/workshop-407.html
>> http://sites.google.com/site/plumedtutorial2010
>>
>> The Organizers,
>>
>> Davide Branduardi, Giovanni Bussi and Fabio Pietrucci
>>
>>
>
>
> ----- End forwarded message -----
>
>
> ----------------------------------------------------------------
> 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
>    

-- 

==================================================================================
Vega Lew ( weijia liu)
Graduate students
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
***********************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, 
Nanjing, Jiangsu, China
***********************************************************************************************

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From giannozz at democritos.it  Thu Jan 28 09:23:19 2010
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 28 Jan 2010 09:23:19 +0100
Subject: [Pw_forum] Fwd: PLUMED tutorial announcement
In-Reply-To: <4B612C8B.4000600@gmail.com>
References: <20100126133904.fx2fd5o084000s40@mail.democritos.it>
	<4B612C8B.4000600@gmail.com>
Message-ID: <73498D51-AFCC-4169-ABE8-73F29C49515E@democritos.it>


On Jan 28, 2010, at 7:19 , vega lew wrote:

> http://sites.google.com/site/plumedtutorial2010 is not reachable in my
> current network. I wondering whether the status of the website is OK.

the website is ok. Maybe your current network is not.
>


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 marsamos at democritos.it  Thu Jan 28 09:32:11 2010
From: marsamos at democritos.it (marsamos at democritos.it)
Date: Thu, 28 Jan 2010 09:32:11 +0100
Subject: [Pw_forum] CVS vs. SVN
In-Reply-To: <4B60A4A8.7090607@gmx.de>
References: <4B60A4A8.7090607@gmx.de>
Message-ID: <20100128093211.vowumwq9l4wc84s4@mail.democritos.it>

Dear Norbert, moving espresso from cvs to svn is something that we are 
discussing without reaching by now a clear and definite view/decision. 
Let's see in the future. But, if you like to participate to our 
discussions it would be very interesting to exchange point of view with 
you.

bests

Layla

Quoting Norbert Nemec <Norbert.Nemec.list at gmx.de>:

> Hi there,
>
> sorry about the unsigned CVS commits. I haven't used CVS in years and
> forgot that you had to manually sign each commit.
>
> Which brings me directly to a proposal I wanted to make: would it be
> possible to move from CVS to Subversion (SVN) with the quantum-espresso
> repository?
>
> CVS is ancient technology and it has a number of serious shortcomings.
> SVN is designed as a replacement based on the same philosophy. Anyone
> who knows CVS should be familiar with SVN in very short time. I don't
> even want to start listing the advantages of SVN. Just look it up on the
> web if you are interested.
>
> QE-forge does support SVN, so it would just be a matter of a one-time
> conversion of the repository and a switch of tool by all developers. I
> am absolutely certain that the developers will value the advantages in
> very short time.
>
> Greetings,
> Norbert
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



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


From science35 at gmail.com  Thu Jan 28 10:13:34 2010
From: science35 at gmail.com (patriot pershing)
Date: Thu, 28 Jan 2010 10:13:34 +0100
Subject: [Pw_forum] about the creation of supercell with different tails
Message-ID: <9fdec6371001280113x2022bf39r43f7a9958745f401@mail.gmail.com>

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> file.out or ph.x ..) this doin't work (
but pw.x work using pwgui perfectly)
thanks for all
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From nnlinh at sissa.it  Thu Jan 28 11:14:25 2010
From: nnlinh at sissa.it (Ngoc Linh Nguyen)
Date: Thu, 28 Jan 2010 11:14:25 +0100
Subject: [Pw_forum] about the creation of supercell with different tails
In-Reply-To: <9fdec6371001280113x2022bf39r43f7a9958745f401@mail.gmail.com>
References: <9fdec6371001280113x2022bf39r43f7a9958745f401@mail.gmail.com>
Message-ID: <4B616381.6030702@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
>   


From masoudnahali at live.com  Thu Jan 28 13:20:26 2010
From: masoudnahali at live.com (Masoud Nahali)
Date: Thu, 28 Jan 2010 12:20:26 +0000
Subject: [Pw_forum] Fortran 77 compiler cannot create executables (Parallel
 Installation)
Message-ID: <COL114-W18865173366AEF7146370FA15C0@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 SUSE 11 (64 bit,Enterprise). Also mpif77 and 
 mpicc work well on my 3 core AMD.

 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.

 I appreciate so much if you help me. Many thanks

 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.
 		 	   		  
_________________________________________________________________
Hotmail: Trusted email with Microsoft?s powerful SPAM protection.
https://signup.live.com/signup.aspx?id=60969
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From sclauzer at sissa.it  Thu Jan 28 13:40:29 2010
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Thu, 28 Jan 2010 13:40:29 +0100
Subject: [Pw_forum] Fortran 77 compiler cannot create executables
 (Parallel Installation)
In-Reply-To: <COL114-W18865173366AEF7146370FA15C0@phx.gbl>
References: <COL114-W18865173366AEF7146370FA15C0@phx.gbl>
Message-ID: <4B6185BD.9010502@sissa.it>


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 SUSE 11 (64 bit,Enterprise). Also mpif77 and 
>  mpicc work well on my 3 core AMD.
> 
>  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
without specyfing --enable-parallel you get the same, since it is the default when a 
multicore machine is detected by configure. If you want to compile serially you need to 
add --disable-parallel (or similar, see ./configure --help)


>  amazing that I had installed parallel Quantum Espresso on this AMD and 
>  using
>  CentOS5.4 (64 bit) as the Operating system.
> 
>  I appreciate so much if you help me. Many thanks
> 
>  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.


So the problem arised after reinstalling the OS, if I understand well? If so, most 
probably the MPI implementation has not been installed correctly. Have you run some tests 
to understand if the parallel compilers work properly before trying to install QE?
Are you sure that you have write access to /tmp and local directories?


Regards,


GS

> 
> 
> ------------------------------------------------------------------------
> Hotmail: Trusted email with Microsoft?s 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 xylnew at gmail.com  Thu Jan 28 15:20:29 2010
From: xylnew at gmail.com (Yuanliang Xie)
Date: Thu, 28 Jan 2010 22:20:29 +0800
Subject: [Pw_forum] Fortran 77 compiler cannot create executables
	(Parallel Installation)
In-Reply-To: <COL114-W18865173366AEF7146370FA15C0@phx.gbl>
References: <COL114-W18865173366AEF7146370FA15C0@phx.gbl>
Message-ID: <f38f17e61001280620x7fa103f6wab35a6c8ece7a341@mail.gmail.com>

Masoud Nahali,

Try

./configure
 MPIF90=mpif90 F77=ifort CC=icc


2010/1/28 Masoud Nahali <masoudnahali at live.com>

>   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 SUSE 11 (64 bit,Enterprise). Also mpif77 and
>  mpicc work well on my 3 core AMD.
>
>  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.
>
>  I appreciate so much if you help me. Many thanks
>
>  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.
>
>
> ------------------------------
> Hotmail: Trusted email with Microsoft?s 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
>
>
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From baris.malcioglu at gmail.com  Thu Jan 28 15:54:54 2010
From: baris.malcioglu at gmail.com (O. Baris Malcioglu)
Date: Thu, 28 Jan 2010 15:54:54 +0100
Subject: [Pw_forum] Fortran 77 compiler cannot create executables
	(Parallel Installation)
In-Reply-To: <f38f17e61001280620x7fa103f6wab35a6c8ece7a341@mail.gmail.com>
References: <COL114-W18865173366AEF7146370FA15C0@phx.gbl>
	<f38f17e61001280620x7fa103f6wab35a6c8ece7a341@mail.gmail.com>
Message-ID: <ab42ba5f1001280654k4da24701k64f84bd7010e203c@mail.gmail.com>

Dear Masoud,

Could you please verify if your compilers are working,

for example can you compile and run something like

      PROGRAM test

      IMPLICIT NONE

      WRITE (*,'("HELLO WORLD")')

      END PROGRAM test

using mpif77 and/or ifort? (please mind the spaces)

Best,

OBM

2010/1/28 Yuanliang Xie <xylnew at gmail.com>:
> Masoud Nahali,
>
> Try
>
> ./configure
>  MPIF90=mpif90 F77=ifort CC=icc
>
> 2010/1/28 Masoud Nahali <masoudnahali at live.com>
>>
>>  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 SUSE 11 (64 bit,Enterprise). Also mpif77 and
>>  mpicc work well on my 3 core AMD.
>>
>>  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.
>>
>>
>>  I appreciate so much if you help me. Many thanks
>>
>>  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.
>>
>> ________________________________
>> Hotmail: Trusted email with Microsoft?s powerful SPAM protection. Sign up
>> now.
>> _______________________________________________
>> 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 daijiayu at nudt.edu.cn  Thu Jan 28 17:31:27 2010
From: daijiayu at nudt.edu.cn (Jiayu Dai)
Date: Fri, 29 Jan 2010 00:31:27 +0800
Subject: [Pw_forum] PPs for Fe
Message-ID: <464696287.17566@nudt.edu.cn>

Dear users,

Did anybody generate PPs for Fe including 2s and 2p electrons? I want to consider
these electrons at high pressure, but there are some problems when i generated the
PPs. There is no errors to stop the generation PPs when i using ld1.x, but the scf
calculation was always wrong. 

This is the input file for PPs. I found the orbital energies of PPs are different
from AE. I tried to change the rcut, but the problems were always there. Could
anybody help me to improve this generation?

Thanks a lot.

PPs:

 &input
    title='Fe'
    rel = 1
    prefix='tmp/ld1',
    zed=26,
    config='1s2 2s2 2p6 3s2 3p6 4s1 3d6 4p1'
    iswitch=3,
    dft='PBE'
    nld=3,
    eminld=-5,
    emaxld=5
    deld=0.01d0,
    rlderiv=1.3,
 /
 &inputp
   pseudotype=3,
   lloc=1,
   file_pseudopw='Fe.pbe-2s2p_van.UPF'
   zval=24
   tm = .true.
!nX n  l   occ   nrg   rmin   rcut
 /
13
2S  1 0 2.00    0.00    1.10    1.25
2S  1 0 0.00    0.05    1.10    1.25
2P  2 1 6.00    0.00    1.10    1.30
2P  2 1 0.00    0.10    1.10    1.30
3S  2 0 2.00    0.00    1.20    1.50
3S  2 0 0.00    0.10    1.20    1.50
3P  3 1 6.00    0.00    1.30    1.50
3P  3 1 0.00    0.30    1.30    1.50
3D  5 2 6.00    0.00    1.30    1.7000
3D  5 2 0.00    0.30    1.30    1.7000
4S  3 0 1.00    0.00    1.30    1.7000
4S  3 0 0.00    0.50    1.30    1.7000
4P  4 1 1.00    0.00    1.30    1.7000



From Norbert.Nemec.list at gmx.de  Thu Jan 28 19:30:21 2010
From: Norbert.Nemec.list at gmx.de (Norbert Nemec)
Date: Thu, 28 Jan 2010 18:30:21 +0000
Subject: [Pw_forum] CVS vs. SVN
In-Reply-To: <20100128093211.vowumwq9l4wc84s4@mail.democritos.it>
References: <4B60A4A8.7090607@gmx.de>
	<20100128093211.vowumwq9l4wc84s4@mail.democritos.it>
Message-ID: <4B61D7BD.6080807@gmx.de>

Is there reason in favor of CVS except for "better stay with what we know"?

In my experience, the difference between various version control systems 
is far bigger than what one might think by just looking at the 
difference in features. When stepping from CVS to SVN, one will 
typically hardly notice a difference. There is a number of additional 
features, but it may take a while until you need any one of those. Then, 
try to do the step in the other direction and you will be amazed how 
painful it is to work with CVS once you are used to SVN.

For me, the most important advantage of SVN is actually that it has far 
better interoperability with other version control systems. Personally, 
I use GIT for all my development work and simply import CVS or SVN 
histories. CVS&GIT works reasonably well for importing but is an 
absolute pain for committing changes. SVN&GIT works seamlessly in both 
directions.

For this reason and as I believe in everyone's best interest I would 
really hope that you to consider to move from CVS to SVN better sooner 
than later.

Greetings,
Norbert Nemec



marsamos at democritos.it wrote:
> Dear Norbert, moving espresso from cvs to svn is something that we are 
> discussing without reaching by now a clear and definite view/decision. 
> Let's see in the future. But, if you like to participate to our 
> discussions it would be very interesting to exchange point of view 
> with you.
>
> bests
>
> Layla
>
> Quoting Norbert Nemec <Norbert.Nemec.list at gmx.de>:
>
>> Hi there,
>>
>> sorry about the unsigned CVS commits. I haven't used CVS in years and
>> forgot that you had to manually sign each commit.
>>
>> Which brings me directly to a proposal I wanted to make: would it be
>> possible to move from CVS to Subversion (SVN) with the quantum-espresso
>> repository?
>>
>> CVS is ancient technology and it has a number of serious shortcomings.
>> SVN is designed as a replacement based on the same philosophy. Anyone
>> who knows CVS should be familiar with SVN in very short time. I don't
>> even want to start listing the advantages of SVN. Just look it up on the
>> web if you are interested.
>>
>> QE-forge does support SVN, so it would just be a matter of a one-time
>> conversion of the repository and a switch of tool by all developers. I
>> am absolutely certain that the developers will value the advantages in
>> very short time.
>>
>> Greetings,
>> Norbert
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
> ----------------------------------------------------------------
> This message was sent using IMP, the Internet Messaging Program.
>


From baroni at sissa.it  Thu Jan 28 20:18:12 2010
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 28 Jan 2010 20:18:12 +0100
Subject: [Pw_forum] CVS vs. SVN
In-Reply-To: <4B61D7BD.6080807@gmx.de>
References: <4B60A4A8.7090607@gmx.de>
	<20100128093211.vowumwq9l4wc84s4@mail.democritos.it>
	<4B61D7BD.6080807@gmx.de>
Message-ID: <99D08AF7-D07F-46D1-B121-C36BFF24F5AA@sissa.it>

Dear Norbert: thank you for your valuable advice, which will receive our utmost consideration. Please, consider that QE is a huge project carried on by a relatively small number of people. You are really most welcome to join us. By doing so, you should also consider that the number of things that ought to be done "better sooner than later" is probably larger than you can imagine, and certainly larger than what can actually be done. This being said, QE will probably be moved to SVN. The time frame of the move will not be decided by how much better SVN is with respect to CVS, but how many more urgent things have to be done. I am sure you will understand this, and I wish you will not withdraw your support if the version control system you'll have to work with is not your favorite one (nor it probably is of any of the developers). Cheers - Stefano

On Jan 28, 2010, at 7:30 PM, Norbert Nemec wrote:

> Is there reason in favor of CVS except for "better stay with what we know"?
> 
> In my experience, the difference between various version control systems 
> is far bigger than what one might think by just looking at the 
> difference in features. When stepping from CVS to SVN, one will 
> typically hardly notice a difference. There is a number of additional 
> features, but it may take a while until you need any one of those. Then, 
> try to do the step in the other direction and you will be amazed how 
> painful it is to work with CVS once you are used to SVN.
> 
> For me, the most important advantage of SVN is actually that it has far 
> better interoperability with other version control systems. Personally, 
> I use GIT for all my development work and simply import CVS or SVN 
> histories. CVS&GIT works reasonably well for importing but is an 
> absolute pain for committing changes. SVN&GIT works seamlessly in both 
> directions.
> 
> For this reason and as I believe in everyone's best interest I would 
> really hope that you to consider to move from CVS to SVN better sooner 
> than later.
> 
> Greetings,
> Norbert Nemec
> 
> 
> 
> marsamos at democritos.it wrote:
>> Dear Norbert, moving espresso from cvs to svn is something that we are 
>> discussing without reaching by now a clear and definite view/decision. 
>> Let's see in the future. But, if you like to participate to our 
>> discussions it would be very interesting to exchange point of view 
>> with you.
>> 
>> bests
>> 
>> Layla
>> 
>> Quoting Norbert Nemec <Norbert.Nemec.list at gmx.de>:
>> 
>>> Hi there,
>>> 
>>> sorry about the unsigned CVS commits. I haven't used CVS in years and
>>> forgot that you had to manually sign each commit.
>>> 
>>> Which brings me directly to a proposal I wanted to make: would it be
>>> possible to move from CVS to Subversion (SVN) with the quantum-espresso
>>> repository?
>>> 
>>> CVS is ancient technology and it has a number of serious shortcomings.
>>> SVN is designed as a replacement based on the same philosophy. Anyone
>>> who knows CVS should be familiar with SVN in very short time. I don't
>>> even want to start listing the advantages of SVN. Just look it up on the
>>> web if you are interested.
>>> 
>>> QE-forge does support SVN, so it would just be a matter of a one-time
>>> conversion of the repository and a switch of tool by all developers. I
>>> am absolutely certain that the developers will value the advantages in
>>> very short time.
>>> 
>>> Greetings,
>>> Norbert
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>> 
>> 
>> 
>> 
>> ----------------------------------------------------------------
>> 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

---
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







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From kazempoor at ph.iut.ac.ir  Fri Jan 29 09:41:03 2010
From: kazempoor at ph.iut.ac.ir (kazempoor at ph.iut.ac.ir)
Date: Fri, 29 Jan 2010 12:11:03 +0330 (IRST)
Subject: [Pw_forum] semiconductor electron-phonon interaction
Message-ID: <620172185.44894.1264754463256.JavaMail.root@mta.iut.ac.ir>


Hi 
In ionic material the electron-phonon interaction is important. I work with TiO2 that is semiconductor?
How can I calculate the electron phonon interaction in such semiconductor?
Can I follow example 07 that was used for Al for any semiconductor? So, what was the meaning of lambda and gamma?
Any help regarding semiconductor electron-phonon interaction would be appreciated?
Thanks  a lot

Ali Kazempour
Physics Department, Isfahn University of Technology

From kirtinandan07 at gmail.com  Fri Jan 29 11:45:21 2010
From: kirtinandan07 at gmail.com (vicky singh)
Date: Fri, 29 Jan 2010 16:15:21 +0530
Subject: [Pw_forum] Ultrasoft Pseudo potential for Mn
In-Reply-To: <49252.75.61.247.98.1263767653.squirrel@webmail.caltech.edu>
References: <49638.66.215.89.65.1263412847.squirrel@webmail.caltech.edu>
	<6434DBC9-C4A7-487D-8414-D835AA0900ED@democritos.it>
	<49916.137.78.73.192.1263421831.squirrel@webmail.caltech.edu>
	<D523CC43-44DE-4832-9C32-E5F732A7CC98@democritos.it>
	<51910.66.215.89.65.1263491905.squirrel@webmail.caltech.edu>
	<4B4F5D60.9010907@democritos.it>
	<49741.137.78.73.192.1263606847.squirrel@webmail.caltech.edu>
	<62568ed71001152254i6a5d1febq7d7521e83e494cb7@mail.gmail.com>
	<49252.75.61.247.98.1263767653.squirrel@webmail.caltech.edu>
Message-ID: <62568ed71001290245u6b3acb9awd1662342a6b9e26d@mail.gmail.com>

hi

no what i mean to say is that with LDA or GGA i am getting different
magnetization value for different K such as 7 , 8 , 9, 11 , 12


On Mon, Jan 18, 2010 at 4:04 AM, <vtmtrinh at caltech.edu> wrote:

> Dear Vicky,
>
> Thanks, for sharing your experience.  (I guess you implied that you got
> different results for Ni when you used LDA and GGA-PBE).
>
> Trinh
>
>
> > hello
> >   i am doing magnetization calculation for Ni. i am using GGA
> > Ni.pbe-nd-rrkjus.UPF as well as LDA Ni.pz-nd-rrkjus.UPF . I am not
> getting
> > any consistent value ot total magnetization. it changes with different K
> > -points.
> > for some K points it shows some transition and for some it shows a
> > constant
> > values.
> >
> > On Sat, Jan 16, 2010 at 7:24 AM, <vtmtrinh at caltech.edu> wrote:
> >
> >> Dear Paolo,
> >>
> >> Thank you! From your experience, for Mn-based which DFT is the best to
> >> be
> >> used?
> >>
> >> Trinh
> >>
> >> > vtmtrinh at caltech.edu wrote:
> >> >
> >> >> The reason why I am thinking of LDA, since my unit cell includes more
> >> >> than
> >> >> 200 atoms of 3 different elements (Mn, Ba, and Sb).  From your
> >> advise, I
> >> >> think will switch to PBE.
> >> >
> >> > gradient-corrected functionals have just a small overhead wrt LDA.
> >> > They don't do miracles either : Mn-based systems may or may not
> >> > be well described by plain (i.e. gradient-corrected) DFT
> >> >
> >> > 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
> >> >
> >>
> >>
> >> _______________________________________________
> >> 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
>
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From kolbba5 at wfu.edu  Fri Jan 29 20:07:11 2010
From: kolbba5 at wfu.edu (Kolb, Brian)
Date: Fri, 29 Jan 2010 14:07:11 -0500
Subject: [Pw_forum] electric field in a hexagonal cell
Message-ID: <949968ca1001291107s7c1b05b7j22faeafb91cd569b@mail.gmail.com>

Hello,

I am trying to do a finite electric field calculation (lelfield = .true.) in
PWscf 4.1.1.  My system is hexagonal ice Ih.  Does anyone know if there are
any issues with running electric field calculations in hexagonal systems?
My numbers don't seem to be coming out right and I have noticed some
oddities in my output files.  I have run some tests on a single water
molecule in a large (30 bohr) hexagonal box.  I have noticed 2 things I
don't quite understand about the output.  First, when the code prints the
electric field I'm using in Cartesian coordinates, everything is fine.  But
the crystallographic coordinates it lists for the field don't seem to make
sense.  Here is the output there:

 Using Berry phase electric field
     In a.u.  cartesian system of reference
        0.0010000000
        0.0020000000
        0.0015000000
     In a.u.  crystal system of reference
        0.0011547005
        0.0014226497
        0.0015000000

Also, I'm not sure I understand the output of the dipole moment per unit
cell.  PWscf gives the electric and ionic dipole in cartesian coordinates.
But it prints some stuff above that that appear to be the same components of
the dipole.  The second two values there match the y and z components of the
dipole moment but the first value is nowhere near the x component given.
Here is the output for what I am talking about.

     Expectation value of exp(iGx):
(0.964011848451477,-5.995507655161780E-002)
  0.866025403784454
     Electronic Dipole per cell (a.u.) -0.726443072647282
     Ionic Dipole per cell (a.u.)   3.10083723173698

     Expectation value of exp(iGx): (0.853082198772715,0.385355036858273)
  0.866025403784500
     Electronic Dipole per cell (a.u.)   4.96219415632151
     Ionic Dipole per cell (a.u.)  -4.12250990107402

     Expectation value of exp(iGx):
(0.951667425345567,-9.247141385108108E-002)
   1.00000000000000
     Electronic Dipole per cell (a.u.)  -1.30811951649933
     Ionic Dipole per cell (a.u.)   1.10462319878209
Electronic Dipole on Cartesian axes
           1  -3.70374833901089
           2   4.96219415632151
           3  -1.30811951649933
Ionic Dipole on Cartesian axes
           1   3.10083723173698
           2  -4.12250990107402
           3   1.10462319878209

Basically, I was just wondering if anyone was aware of problems with PWscf
in using lelfield=.true. in hexagonal systems.  I don't have any trouble in
cubic systems, this only appears when I do hexagonal cells.

Thanks for your help.

Brian Kolb
Department of Physics
Wake Forest University
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From georgemanyali at gmail.com  Sat Jan 30 09:58:30 2010
From: georgemanyali at gmail.com (george manyali)
Date: Fri, 29 Jan 2010 20:58:30 -1200
Subject: [Pw_forum] can someone help!
Message-ID: <6e8684111001300058v45fcc7fesc8db982989ea6357@mail.gmail.com>

hi everyone,
am using quantum esspresso to calculate cohesive energy of scandium.while
running the scf calcations for a free atom i got the following information
from the output file"the calculation stopped after 100 iteration,the scf has
not converged"
does any one know why scf calculation stops after 100 iterations even though
the system has not converged.how can the problem be solved?

Regards
George Manyali
Computational Physics group Chepkoilel campus,
Moi university-Kenya
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From nkxirainbow at gmail.com  Sat Jan 30 11:05:59 2010
From: nkxirainbow at gmail.com (xirainbow)
Date: Sat, 30 Jan 2010 18:05:59 +0800
Subject: [Pw_forum] can someone help!
In-Reply-To: <6e8684111001300058v45fcc7fesc8db982989ea6357@mail.gmail.com>
References: <6e8684111001300058v45fcc7fesc8db982989ea6357@mail.gmail.com>
Message-ID: <21fbc4791001300205i5edd0869s6a994b5022c68ee1@mail.gmail.com>

Dear George Manyali:

100 is the default value for scf iteration.
You can change it by hand.

On Sat, Jan 30, 2010 at 4:58 PM, george manyali <georgemanyali at gmail.com>wrote:

> does any one know why scf calculation stops after 100 iterations even
> though the system has not converged.how can the problem be solved?
> --
>
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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From marzari at MIT.EDU  Sat Jan 30 11:20:31 2010
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sat, 30 Jan 2010 05:20:31 -0500
Subject: [Pw_forum] can someone help!
In-Reply-To: <21fbc4791001300205i5edd0869s6a994b5022c68ee1@mail.gmail.com>
References: <6e8684111001300058v45fcc7fesc8db982989ea6357@mail.gmail.com>
	<21fbc4791001300205i5edd0869s6a994b5022c68ee1@mail.gmail.com>
Message-ID: <4B6407EF.4090008@mit.edu>

xirainbow wrote:
> Dear George Manyali:
>
> 100 is the default value for scf iteration.
> You can change it by hand.

Also, if it has not converged in 100 iterations it might be that the 
system requires
different parameters to direct the scf cycles.

I would start by reducing the mixing parameter beta - try to repeat the 
calculation for
beta =0.7 0.6 0.5 0.4 0.3 0.2 0.15 0.1 0.08 0.06 0.04 0.02 and have a 
look at how the
total energy converges in all these different cases. With a small beta 
it will slow and
steady - as beta increases convergence will be faster, but for the 
largest beta you might
not converge at all.

Let us know what you find, as well !

             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 degironc at sissa.it  Sat Jan 30 12:28:27 2010
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sat, 30 Jan 2010 12:28:27 +0100
Subject: [Pw_forum] can someone help!
In-Reply-To: <6e8684111001300058v45fcc7fesc8db982989ea6357@mail.gmail.com>
References: <6e8684111001300058v45fcc7fesc8db982989ea6357@mail.gmail.com>
Message-ID: <4B6417DB.5030402@sissa.it>

scandium is open shell. are you doing a spin polarized calculation?
I would remove symmetry (nosym=.true.) and  start from random wfc  with 
occupations defined from input.

stefano

george manyali wrote:
> hi everyone,
> am using quantum esspresso to calculate cohesive energy of 
> scandium.while running the scf calcations for a free atom i got the 
> following information from the output file"the calculation stopped 
> after 100 iteration,the scf has not converged"
> does any one know why scf calculation stops after 100 iterations even 
> though the system has not converged.how can the problem be solved?
>  
> Regards
> George Manyali
> Computational Physics group Chepkoilel campus,
> Moi university-Kenya
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From Norbert.Nemec.list at gmx.de  Sun Jan 31 09:23:45 2010
From: Norbert.Nemec.list at gmx.de (Norbert Nemec)
Date: Sun, 31 Jan 2010 08:23:45 +0000
Subject: [Pw_forum] CVS vs. SVN
In-Reply-To: <99D08AF7-D07F-46D1-B121-C36BFF24F5AA@sissa.it>
References: <4B60A4A8.7090607@gmx.de>	<20100128093211.vowumwq9l4wc84s4@mail.democritos.it>	<4B61D7BD.6080807@gmx.de>
	<99D08AF7-D07F-46D1-B121-C36BFF24F5AA@sissa.it>
Message-ID: <4B653E11.5070102@gmx.de>

Dear Stefano, dear everyone,

thanks for your open words. Your response made me aware that I probably 
did not make a very good first impression as an unknown newcomer 
"demanding" to change the way things are done before even making any 
contribution whatsoever. I will do my best to tread a bit softer.

Please let me rephrase the issue of the CVS to SVN transition: I fully 
understand that there are plenty of issues that take the attention of 
very few developers and a thing like this transition is at the highest 
priority. However, I do believe that structural improvements can help 
exactly in that issue as they simplify the workflow and allow the 
developers to spend less of their time on urgent issues and more on the 
important ones. Specificially the CVS to SVN transition would have 
minimal cost but significant benefit.

So, to turn my "demand" into an "offer": I volunteer to oversee the 
transition and do any work that might arise. The conversion itself and 
the setup of the QEforge site would have to be done by the admins, but 
it should be straightforward. Scripts like cvs2cl.pl can most likely be 
replaced by fairly trivial scripts if they don't become redundant 
anyway. Documentation needs to be adjusted and partly rewritten. I would 
put together a full list of things to do before starting anything to 
make sure that I don't miss anything.

For the developers, the transion would merely mean that they commit all 
their changes one evening and check out freshly with SVN the next 
morning. For all the everyday commands, svn works exactly like cvs, so 
the developers can continue with business-as-usual right away.

So, if I take the workload of the transition upon me, would this change 
the argument?

Greetings,
Norbert




Stefano Baroni wrote:
> Dear Norbert: thank you for your valuable advice, which will receive 
> our utmost consideration. Please, consider that QE is a huge project 
> carried on by a relatively small number of people. You are really most 
> welcome to join us. By doing so, you should also consider that the 
> number of things that ought to be done "better sooner than later" is 
> probably larger than you can imagine, and certainly larger than what 
> can actually be done. This being said, QE will probably be moved to 
> SVN. The time frame of the move will not be decided by how much better 
> SVN is with respect to CVS, but how many more urgent things have to be 
> done. I am sure you will understand this, and I wish you will not 
> withdraw your support if the version control system you'll have to 
> work with is not your favorite one (nor it probably is of any of the 
> developers). Cheers - Stefano