From ezadshojaee at hotmail.com  Sun Jul  2 16:04:38 2006
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Sun, 02 Jul 2006 14:04:38 +0000
Subject: [Pw_forum] a question about example06
Message-ID: <BAY124-F1236705E5AAA5FA1635E4DAA730@phx.gbl>

hi
in the example06, it is calculating the phonon frequencies for "AlAs" and it 
seems that it has not specified the displacements of atoms (why?)what should 
i do for a 6-atom-based case?

_________________________________________________________________
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From etabel at hotmail.com  Sun Jul  2 18:44:33 2006
From: etabel at hotmail.com (Eric Abel)
Date: Sun, 02 Jul 2006 12:44:33 -0400
Subject: [Pw_forum] a question about example06
In-Reply-To: <BAY124-F1236705E5AAA5FA1635E4DAA730@phx.gbl>
Message-ID: <BAY105-F34081E71B4A37B9580130D4730@phx.gbl>

Hi Ezad,

The eigendisplacements for example 6 are in the generated file matdyn.modes. 
  Note, the values printed in the *.modes or dyn files are 
eigendisplacements which are the eigenvectors |vi>/sqrt(Mi)
for atom i.  If you want more, there have been several threads on this 
topic.  Just search the archive for "atomic displacements".  I have done 
this calculation for a six atom system as well and the output (in the .modes 
file) looks like:

q =       0.0000      0.0000      0.0000
**************************************************************************
     omega( 1) =       0.000000 [THz] =      -0.000008 [cm-1]
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
     omega( 2) =       0.000000 [THz] =      -0.000003 [cm-1]
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )

good luck.

Eric

>From: "Ezad Shojaee" <ezadshojaee at hotmail.com>
>Reply-To: pw_forum at pwscf.org
>To: Pw_forum at pwscf.org
>Subject: [Pw_forum] a question about example06
>Date: Sun, 02 Jul 2006 14:04:38 +0000
>
>hi
>in the example06, it is calculating the phonon frequencies for "AlAs" and 
>it seems that it has not specified the displacements of atoms (why?)what 
>should i do for a 6-atom-based case?
>
>_________________________________________________________________
>Don't just search. Find. Check out the new MSN Search! 
>http://search.msn.com/
>
>_______________________________________________
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>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum




From giannozz at nest.sns.it  Mon Jul  3 11:41:01 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 3 Jul 2006 11:41:01 +0200
Subject: [Pw_forum] Fwd: relaxation
Message-ID: <200607031141.01836.giannozz@nest.sns.it>

----------  Forwarded Message  ----------

Subject: relaxation
Date: Monday 03 July 2006 11:36
From: "kh i" <imanikh at gmail.com>
To: giannozz at nest.sns.it

Hi

Is there a working example input file which applies relaxation option in
pwscf ?(for hexagonal system)

thanks

bye

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

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From ezadshojaee at hotmail.com  Tue Jul  4 12:59:01 2006
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Tue, 04 Jul 2006 10:59:01 +0000
Subject: [Pw_forum] (no subject)
Message-ID: <BAY124-F26F717D32371EC825A199BAA710@phx.gbl>

hi Eric
thanks for your time.i wanted to know that shouldn't we specify the 
displacements of atoms in the input file? ( for example ,if i want to 
calculate some special modes )  in  my case, i have a base with 6 atoms, i 
had run a phonon calculation & it takes a lot of time !
thanx again

_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE! 
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/



From ezadshojaee at hotmail.com  Tue Jul  4 12:59:26 2006
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Tue, 04 Jul 2006 10:59:26 +0000
Subject: [Pw_forum] about example06
Message-ID: <BAY124-F24C1E2F7D56DFC82A4CD29AA710@phx.gbl>

hi Eric
thanks for your time.i wanted to know that shouldn't we specify the 
displacements of atoms in the input file? ( for example ,if i want to 
calculate some special modes )  in  my case, i have a base with 6 atoms, i 
had run a phonon calculation & it takes a lot of time !
thanx again

_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE! 
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/



From giannozz at nest.sns.it  Tue Jul  4 13:59:07 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 4 Jul 2006 13:59:07 +0200
Subject: [Pw_forum] about example06
In-Reply-To: <BAY124-F24C1E2F7D56DFC82A4CD29AA710@phx.gbl>
References: <BAY124-F24C1E2F7D56DFC82A4CD29AA710@phx.gbl>
Message-ID: <200607041359.07457.giannozz@nest.sns.it>

On Tuesday 04 July 2006 12:59, Ezad Shojaee wrote:

> I wanted to know that shouldn't we specify the displacements 
> of atoms in the input file?

you can if you really want to (and know how to do it)
but it is not needed: the code will automatically 
calculate appropriate displacement patterns

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From lanhaiping at gmail.com  Tue Jul  4 20:09:18 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Wed, 5 Jul 2006 02:09:18 +0800
Subject: [Pw_forum] a running error in examples/example03
Message-ID: <c92002fa0607041109s7bb82fdbmac21c2f4593c6bb3@mail.gmail.com>

Dear All,

  I just tested relax calculation in espresso-3.0 with example03, it gave me
an error below :

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from checkallsym : error #         2
      symmetry operation not satisfied
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
p0_14244:  p4_error: : 0
rm_l_1_14265: (5.949219) net_send: could not write to fd=5, errno = 32



would you please give me some hints ?  the package was compiled in
AMD-Operon with PGI 6.0 and fftw-2.1.5 .

Thank you in advance



Regards,

Hai-Ping
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From giannozz at nest.sns.it  Wed Jul  5 15:09:44 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 5 Jul 2006 15:09:44 +0200
Subject: [Pw_forum] a running error in examples/example03
In-Reply-To: <c92002fa0607041109s7bb82fdbmac21c2f4593c6bb3@mail.gmail.com>
References: <c92002fa0607041109s7bb82fdbmac21c2f4593c6bb3@mail.gmail.com>
Message-ID: <200607051509.44694.giannozz@nest.sns.it>

On Tuesday 04 July 2006 20:09, lan haiping wrote:

> I just tested relax calculation in espresso-3.0 with example03,
> it gave me an error below :
> [...]
> would you please give me some hints ?  the package was compiled
> in AMD-Operon with PGI 6.0 and fftw-2.1.5 .

I have heard several people saying that PGI 6.0 is buggy.
Note that espresso-3.0 is old and no longer maintained

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From etabel at hotmail.com  Wed Jul  5 17:42:14 2006
From: etabel at hotmail.com (Eric Abel)
Date: Wed, 05 Jul 2006 11:42:14 -0400
Subject: [Pw_forum] about example06
In-Reply-To: <BAY124-F24C1E2F7D56DFC82A4CD29AA710@phx.gbl>
Message-ID: <BAY105-F378C2E77D22E7B9CE19788D4760@phx.gbl>

You're right, it does take a lot of time...for me it took about 3-5 days per 
k-point.  Make sure that you are using the crystal symmetry...that saves 
time.  I'm just curious...if you know the atomic displacements, why do you 
need to run a basic principles calculation?  If you want to only calculate a 
few modes, I believe it is possible to limit the number of modes that are 
calculated.  I've not done this, but I remember seeing this on either the 
input of the nscf phonon calculation or the phonon calculation itself using 
the pwgui interface.  There's a field where you can specify the number of 
modes.  You might want to play around with this.  Otherwise, the only other 
solution if you don't want to wait, is to find yourself a faster computer.

Eric

>From: "Ezad Shojaee" <ezadshojaee at hotmail.com>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: [Pw_forum] about example06
>Date: Tue, 04 Jul 2006 10:59:26 +0000
>
>hi Eric
>thanks for your time.i wanted to know that shouldn't we specify the 
>displacements of atoms in the input file? ( for example ,if i want to 
>calculate some special modes )  in  my case, i have a base with 6 atoms, i 
>had run a phonon calculation & it takes a lot of time !
>thanx again
>
>_________________________________________________________________
>Express yourself instantly with MSN Messenger! Download today it's FREE! 
>http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
>
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>http://www.democritos.it/mailman/listinfo/pw_forum




From gtg166n at mail.gatech.edu  Wed Jul  5 18:12:04 2006
From: gtg166n at mail.gatech.edu (Sigifredo Sanchez-Carrera)
Date: Wed, 05 Jul 2006 12:12:04 -0400
Subject: [Pw_forum] PGI Compiler problem while configuring Parallel Environment
Message-ID: <1152115924.44abe4d431dfb@webmail.mail.gatech.edu>

Dear PWscf user:

I am trying to compile Espresso-3.1 using the Portland Complier, PGI 5.1 in 64
bit mode. The cluster that I am trying to run it on has an x86-64 architecture
with AMD opteron CPUs. When I run the configure script it reads as follows:

=====================
The following libraries have been found:
  BLAS_LIBS= -lblas
  LAPACK_LIBS= -llapack
  FFT_LIBS= -lfftw
Please check if that is correct.

If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
  ./configure LIBDIRS="list of directories, separated by spaces"

Parallel environment detected successfully.
Configured for compilation of parallel executables.
=====================

But, when I try the "make pw" command, it gave me the following error message:

=====================
PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
(iotk_str_interf.F90: 346)
PGF90-S-0310-Missing ENDINTERFACE statement  (iotk_str_interf.F90: 348)
  0 inform,   0 warnings,   2 severes, 0 fatal for iotk_str_interf
make[2]: *** [iotk_str_interf.o] Error 2
make[2]: Leaving directory `/QE-31/espresso-3.1/iotk/src'
make[1]: *** [libiotk.a] Error 2
make[1]: Leaving directory `/QE-31/espresso-3.1/iotk'
make: *** [libiotk] Error 2
=====================


Does anyone have an idea on how to proceed? I have already checked the PWscf
list, and actually, I found the same problem being reported by Hai-Ping Lan on
Thu, 16 Feb 2006 under the subject title of "[Pw_forum] Compiling problem about
PGI"; but I could not find any answers for this problem.

Thanks for your help,
Sigifredo Sanchez-Carrera


--
Sigifredo Sanchez-Carrera

Georgia Institute of Technology
School of Chemistry and Biochemistry
Boggs 1-90
770 State St. NW
Atlanta, GA 30332-0400

Work   (404) 894 6456
Home   (404) 206 9531


From giannozz at nest.sns.it  Wed Jul  5 18:35:11 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 5 Jul 2006 18:35:11 +0200
Subject: [Pw_forum] PGI Compiler problem while configuring Parallel Environment
In-Reply-To: <1152115924.44abe4d431dfb@webmail.mail.gatech.edu>
References: <1152115924.44abe4d431dfb@webmail.mail.gatech.edu>
Message-ID: <200607051835.11347.giannozz@nest.sns.it>

On Wednesday 05 July 2006 18:12, Sigifredo Sanchez-Carrera wrote:

> PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
> (iotk_str_interf.F90: 346) 
> PGF90-S-0310-Missing ENDINTERFACE statement  (iotk_str_interf.F90: 348)

go to line 346-348 of the mentioned file (in iotk/src/) and verify if the
statement there is correct fortran or not. If it is not, there might be a 
problem with the preprocessing. If it is, there is likely a bug in your
version of the compiler. 

Unless you find a workaround or a patch for the compiler, there isn't 
much you can do other then getting a compiler from the (small indeed)
subspace of working compilers. Given the frequency of complaints with 
PGI, it looks like it belongs to an orthogonal subspace

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From akohlmey at cmm.upenn.edu  Wed Jul  5 18:40:20 2006
From: akohlmey at cmm.upenn.edu (Axel Kohlmeyer)
Date: Wed, 5 Jul 2006 12:40:20 -0400
Subject: [Pw_forum] PGI Compiler problem while configuring Parallel Environment
In-Reply-To: <1152115924.44abe4d431dfb@webmail.mail.gatech.edu>
References: <1152115924.44abe4d431dfb@webmail.mail.gatech.edu>
Message-ID: <7b6913e90607050940p42d6fd59n9c4fdeb876f9822f@mail.gmail.com>

On 7/5/06, Sigifredo Sanchez-Carrera <gtg166n at mail.gatech.edu> wrote:
> Dear PWscf user:
>
> I am trying to compile Espresso-3.1 using the Portland Complier, PGI 5.1 in 64

are you sure, this is PGI 5.1? and not PGI 6.1?
the pgf90 compiler from anything by the latest PGI 6.1 releases
is know to have a lot of problems with many scientific fortran95
codes (and fortran77, too). if you are still using 5.1, i recommend
an upgrade (if possible try a non-PGI compiler, too).

ciao,
    axel.

> bit mode. The cluster that I am trying to run it on has an x86-64 architecture
> with AMD opteron CPUs. When I run the configure script it reads as follows:
>
> =====================
> The following libraries have been found:
>   BLAS_LIBS= -lblas
>   LAPACK_LIBS= -llapack
>   FFT_LIBS= -lfftw
> Please check if that is correct.
>
> If any libraries are missing, you may specify a list of directories
> to search and retry, as follows:
>   ./configure LIBDIRS="list of directories, separated by spaces"
>
> Parallel environment detected successfully.
> Configured for compilation of parallel executables.
> =====================
>
> But, when I try the "make pw" command, it gave me the following error message:
>
> =====================
> PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
> (iotk_str_interf.F90: 346)
> PGF90-S-0310-Missing ENDINTERFACE statement  (iotk_str_interf.F90: 348)
>   0 inform,   0 warnings,   2 severes, 0 fatal for iotk_str_interf
> make[2]: *** [iotk_str_interf.o] Error 2
> make[2]: Leaving directory `/QE-31/espresso-3.1/iotk/src'
> make[1]: *** [libiotk.a] Error 2
> make[1]: Leaving directory `/QE-31/espresso-3.1/iotk'
> make: *** [libiotk] Error 2
> =====================
>
>
> Does anyone have an idea on how to proceed? I have already checked the PWscf
> list, and actually, I found the same problem being reported by Hai-Ping Lan on
> Thu, 16 Feb 2006 under the subject title of "[Pw_forum] Compiling problem about
> PGI"; but I could not find any answers for this problem.
>
> Thanks for your help,
> Sigifredo Sanchez-Carrera
>
>
> --
> Sigifredo Sanchez-Carrera
>
> Georgia Institute of Technology
> School of Chemistry and Biochemistry
> Boggs 1-90
> 770 State St. NW
> Atlanta, GA 30332-0400
>
> Work   (404) 894 6456
> Home   (404) 206 9531
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From lanhaiping at gmail.com  Wed Jul  5 18:53:21 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Thu, 6 Jul 2006 00:53:21 +0800
Subject: [Pw_forum] a running error in examples/example03
In-Reply-To: <200607051509.44694.giannozz@nest.sns.it>
References: <c92002fa0607041109s7bb82fdbmac21c2f4593c6bb3@mail.gmail.com>
	 <200607051509.44694.giannozz@nest.sns.it>
Message-ID: <c92002fa0607050953u56f702e8ja6dccfcd1354b224@mail.gmail.com>

Dear Paolo,

 I then also tested in V3.1 last night,
the same problem occured .

 Yeah, my compilor  is PGI 6.0.


On 7/5/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
> On Tuesday 04 July 2006 20:09, lan haiping wrote:
>
> > I just tested relax calculation in espresso-3.0 with example03,
> > it gave me an error below :
> > [...]
> > would you please give me some hints ?  the package was compiled
> > in AMD-Operon with PGI 6.0 and fftw-2.1.5 .
>
> I have heard several people saying that PGI 6.0 is buggy.
> Note that espresso-3.0 is old and no longer maintained
>
> Paolo
> --
> Paolo Giannozzi             Phone:   +39/050-509876
> DEMOCRITOS and SNS          Fax:     +39/050-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From lanhaiping at gmail.com  Wed Jul  5 18:56:01 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Thu, 6 Jul 2006 00:56:01 +0800
Subject: [Pw_forum] FWD:PGI Compiler problem while configuring Espresso-3.1
Message-ID: <c92002fa0607050956h6dfe2106ve21c47f7c112aad@mail.gmail.com>

Dear Hai-Ping Lan:

  I found your email while searching through the PWscf list; and actually, I
have
exactly the same problem as the one that you reported on Thu, 16 Feb 2006
under
the title of "Compiling problem about PGI". And I would like to know if you
were
able to succeed with the installation, and if so, how you did it? Did you
receive any helpful insight from the PWscf list? I could not find any
responses
to your question/problem.

Thanks,
Sigifredo Sanchez-Carrera

After, I ran the configure script it reads as follows:
===============
The following libraries have been found:
  BLAS_LIBS= -lblas
  LAPACK_LIBS= -llapack
  FFT_LIBS= -lfftw
Please check if that is correct.

If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
  ./configure LIBDIRS="list of directories, separated by spaces"

Parallel environment detected successfully.
Configured for compilation of parallel executables.
===============

But, when I try to run the ?make all?command, I found the following error
message:
===============
PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
(iotk_str_interf.F90: 346)
PGF90-S-0310-Missing ENDINTERFACE statement  (iotk_str_interf.F90: 348)
  0 inform,   0 warnings,   2 severes, 0 fatal for iotk_str_interf
make[2]: *** [iotk_str_interf.o] Error 2
make[2]: Leaving directory `/bredasfs/home2/sigi/QE-31/espresso-3.1
/iotk/src'
make[1]: *** [libiotk.a] Error 2
make[1]: Leaving directory `/bredasfs/home2/sigi/QE-31/espresso-3.1/iotk'
make: *** [libiotk] Error 2
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From lanhaiping at gmail.com  Wed Jul  5 18:59:23 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Thu, 6 Jul 2006 00:59:23 +0800
Subject: [Pw_forum] Re: PGI Compiler problem while configuring Espresso-3.1
Message-ID: <c92002fa0607050959m72850583x8733fa23269eb758@mail.gmail.com>

Dear Sigifredo Sanchez-Carrera:


  I really solved the problem i came to by updating the PGI compilor  ,
When i used PGI 6.0 compilor , no problem  occured  when i run configure
script.

 I hope  it can help ~

Regards,

Hai-Ping
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From ssaarti at jncasr.ac.in  Thu Jul  6 12:50:18 2006
From: ssaarti at jncasr.ac.in (aarti srirangarajan)
Date: Thu, 6 Jul 2006 16:20:18 +0530 (IST)
Subject: [Pw_forum] Layer projected partial density of states
In-Reply-To: <20060706054632.1152.92415.Mailman@democritos.sissa.it>
References: <20060706054632.1152.92415.Mailman@democritos.sissa.it>
Message-ID: <39342.202.41.111.151.1152183018.squirrel@202.41.111.151>

 Dear PWSCF co-users,

I am facing the following two confusions in using PWSCF
1) Some papers mention about Layer projected partial density of states,
how does one extract the partial density of states for each layer of the
supercell?

2) Another paper mentions about Partial density of states near each atom ,
how does one do that? PRB 73,193202 (2006), paper did not use PWSCF, but
does this sort of calculation


please help

thanking you in anticipation,

Tiju Thomas











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>    1. Re: a running error in examples/example03 (Paolo Giannozzi)
>    2. RE: about example06 (Eric Abel)
>    3. PGI Compiler problem while configuring Parallel Environment
> (Sigifredo Sanchez-Carrera)
>    4. Re: PGI Compiler problem while configuring Parallel Environment
> (Paolo Giannozzi)
>    5. Re: PGI Compiler problem while configuring Parallel Environment
> (Axel Kohlmeyer)
>    6. Re: a running error in examples/example03 (lan haiping)
>    7. FWD:PGI Compiler problem while configuring Espresso-3.1 (lan
> haiping)
>    8. Re: PGI Compiler problem while configuring Espresso-3.1 (lan
> haiping)
>
> --__--__--
>
> Message: 1
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] a running error in examples/example03
> Date: Wed, 5 Jul 2006 15:09:44 +0200
> Reply-To: pw_forum at pwscf.org
>
> On Tuesday 04 July 2006 20:09, lan haiping wrote:
>
>> I just tested relax calculation in espresso-3.0 with example03,
>> it gave me an error below :
>> [...]
>> would you please give me some hints ?  the package was compiled
>> in AMD-Operon with PGI 6.0 and fftw-2.1.5 .
>
> I have heard several people saying that PGI 6.0 is buggy.
> Note that espresso-3.0 is old and no longer maintained
>
> Paolo
> --
> Paolo Giannozzi             Phone:   +39/050-509876
> DEMOCRITOS and SNS          Fax:     +39/050-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>
> --__--__--
>
> Message: 2
> From: "Eric Abel" <etabel at hotmail.com>
> To: pw_forum at pwscf.org
> Subject: RE: [Pw_forum] about example06
> Date: Wed, 05 Jul 2006 11:42:14 -0400
> Reply-To: pw_forum at pwscf.org
>
>
> You're right, it does take a lot of time...for me it took about 3-5 days
> per
> k-point.  Make sure that you are using the crystal symmetry...that saves
> time.  I'm just curious...if you know the atomic displacements, why do you
> need to run a basic principles calculation?  If you want to only calculate
> a
> few modes, I believe it is possible to limit the number of modes that are
> calculated.  I've not done this, but I remember seeing this on either the
> input of the nscf phonon calculation or the phonon calculation itself
> using
> the pwgui interface.  There's a field where you can specify the number of
> modes.  You might want to play around with this.  Otherwise, the only
> other
> solution if you don't want to wait, is to find yourself a faster computer.
>
> Eric
>
>>From: "Ezad Shojaee" <ezadshojaee at hotmail.com>
>>Reply-To: pw_forum at pwscf.org
>>To: pw_forum at pwscf.org
>>Subject: [Pw_forum] about example06
>>Date: Tue, 04 Jul 2006 10:59:26 +0000
>>
>>hi Eric
>>thanks for your time.i wanted to know that shouldn't we specify the
>>displacements of atoms in the input file? ( for example ,if i want to
>>calculate some special modes )  in  my case, i have a base with 6 atoms,
>> i
>>had run a phonon calculation & it takes a lot of time !
>>thanx again
>>
>>_________________________________________________________________
>>Express yourself instantly with MSN Messenger! Download today it's FREE!
>>http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
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>>_______________________________________________
>>Pw_forum mailing list
>>Pw_forum at pwscf.org
>>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --__--__--
>
> Message: 3
> Date: Wed, 05 Jul 2006 12:12:04 -0400
> From: Sigifredo Sanchez-Carrera <gtg166n at mail.gatech.edu>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] PGI Compiler problem while configuring Parallel
> Environment
> Reply-To: pw_forum at pwscf.org
>
> Dear PWscf user:
>
> I am trying to compile Espresso-3.1 using the Portland Complier, PGI 5.1
> in 64
> bit mode. The cluster that I am trying to run it on has an x86-64
> architecture
> with AMD opteron CPUs. When I run the configure script it reads as
> follows:
>
> =====================
> The following libraries have been found:
>   BLAS_LIBS= -lblas
>   LAPACK_LIBS= -llapack
>   FFT_LIBS= -lfftw
> Please check if that is correct.
>
> If any libraries are missing, you may specify a list of directories
> to search and retry, as follows:
>   ./configure LIBDIRS="list of directories, separated by spaces"
>
> Parallel environment detected successfully.
> Configured for compilation of parallel executables.
> =====================
>
> But, when I try the "make pw" command, it gave me the following error
> message:
>
> =====================
> PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
> (iotk_str_interf.F90: 346)
> PGF90-S-0310-Missing ENDINTERFACE statement  (iotk_str_interf.F90: 348)
>   0 inform,   0 warnings,   2 severes, 0 fatal for iotk_str_interf
> make[2]: *** [iotk_str_interf.o] Error 2
> make[2]: Leaving directory `/QE-31/espresso-3.1/iotk/src'
> make[1]: *** [libiotk.a] Error 2
> make[1]: Leaving directory `/QE-31/espresso-3.1/iotk'
> make: *** [libiotk] Error 2
> =====================
>
>
> Does anyone have an idea on how to proceed? I have already checked the
> PWscf
> list, and actually, I found the same problem being reported by Hai-Ping
> Lan on
> Thu, 16 Feb 2006 under the subject title of "[Pw_forum] Compiling problem
> about
> PGI"; but I could not find any answers for this problem.
>
> Thanks for your help,
> Sigifredo Sanchez-Carrera
>
>
> --
> Sigifredo Sanchez-Carrera
>
> Georgia Institute of Technology
> School of Chemistry and Biochemistry
> Boggs 1-90
> 770 State St. NW
> Atlanta, GA 30332-0400
>
> Work   (404) 894 6456
> Home   (404) 206 9531
>
> --__--__--
>
> Message: 4
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] PGI Compiler problem while configuring Parallel
> Environment
> Date: Wed, 5 Jul 2006 18:35:11 +0200
> Reply-To: pw_forum at pwscf.org
>
> On Wednesday 05 July 2006 18:12, Sigifredo Sanchez-Carrera wrote:
>
>> PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
>> (iotk_str_interf.F90: 346)
>> PGF90-S-0310-Missing ENDINTERFACE statement  (iotk_str_interf.F90: 348)
>
> go to line 346-348 of the mentioned file (in iotk/src/) and verify if the
> statement there is correct fortran or not. If it is not, there might be a
> problem with the preprocessing. If it is, there is likely a bug in your
> version of the compiler.
>
> Unless you find a workaround or a patch for the compiler, there isn't
> much you can do other then getting a compiler from the (small indeed)
> subspace of working compilers. Given the frequency of complaints with
> PGI, it looks like it belongs to an orthogonal subspace
>
> Paolo
> --
> Paolo Giannozzi             Phone:   +39/050-509876
> DEMOCRITOS and SNS          Fax:     +39/050-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>
> --__--__--
>
> Message: 5
> Date: Wed, 5 Jul 2006 12:40:20 -0400
> From: "Axel Kohlmeyer" <akohlmey at cmm.upenn.edu>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] PGI Compiler problem while configuring Parallel
> Environment
> Reply-To: pw_forum at pwscf.org
>
> On 7/5/06, Sigifredo Sanchez-Carrera <gtg166n at mail.gatech.edu> wrote:
>> Dear PWscf user:
>>
>> I am trying to compile Espresso-3.1 using the Portland Complier, PGI 5.1
>> in 64
>
> are you sure, this is PGI 5.1? and not PGI 6.1?
> the pgf90 compiler from anything by the latest PGI 6.1 releases
> is know to have a lot of problems with many scientific fortran95
> codes (and fortran77, too). if you are still using 5.1, i recommend
> an upgrade (if possible try a non-PGI compiler, too).
>
> ciao,
>     axel.
>
>> bit mode. The cluster that I am trying to run it on has an x86-64
>> architecture
>> with AMD opteron CPUs. When I run the configure script it reads as
>> follows:
>>
>> =====================
>> The following libraries have been found:
>>   BLAS_LIBS= -lblas
>>   LAPACK_LIBS= -llapack
>>   FFT_LIBS= -lfftw
>> Please check if that is correct.
>>
>> If any libraries are missing, you may specify a list of directories
>> to search and retry, as follows:
>>   ./configure LIBDIRS="list of directories, separated by spaces"
>>
>> Parallel environment detected successfully.
>> Configured for compilation of parallel executables.
>> =====================
>>
>> But, when I try the "make pw" command, it gave me the following error
>> message:
>>
>> =====================
>> PGF90-S-0034-Syntax error at or near identifier iotk_str_clean
>> (iotk_str_interf.F90: 346)
>> PGF90-S-0310-Missing ENDINTERFACE statement  (iotk_str_interf.F90: 348)
>>   0 inform,   0 warnings,   2 severes, 0 fatal for iotk_str_interf
>> make[2]: *** [iotk_str_interf.o] Error 2
>> make[2]: Leaving directory `/QE-31/espresso-3.1/iotk/src'
>> make[1]: *** [libiotk.a] Error 2
>> make[1]: Leaving directory `/QE-31/espresso-3.1/iotk'
>> make: *** [libiotk] Error 2
>> =====================
>>
>>
>> Does anyone have an idea on how to proceed? I have already checked the
>> PWscf
>> list, and actually, I found the same problem being reported by Hai-Ping
>> Lan on
>> Thu, 16 Feb 2006 under the subject title of "[Pw_forum] Compiling
>> problem about
>> PGI"; but I could not find any answers for this problem.
>>
>> Thanks for your help,
>> Sigifredo Sanchez-Carrera
>>
>>
>> --
>> Sigifredo Sanchez-Carrera
>>
>> Georgia Institute of Technology
>> School of Chemistry and Biochemistry
>> Boggs 1-90
>> 770 State St. NW
>> Atlanta, GA 30332-0400
>>
>> Work   (404) 894 6456
>> Home   (404) 206 9531
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
> --__--__--
>
> Message: 6
> Date: Thu, 6 Jul 2006 00:53:21 +0800
> From: "lan haiping" <lanhaiping at gmail.com>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] a running error in examples/example03
> Reply-To: pw_forum at pwscf.org
>
> ------=_Part_68132_23714721.1152118401055
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> Dear Paolo,
>
>  I then also tested in V3.1 last night,
> the same problem occured .
>
>  Yeah, my compilor  is PGI 6.0.
>
>
> On 7/5/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>>
>> On Tuesday 04 July 2006 20:09, lan haiping wrote:
>>
>> > I just tested relax calculation in espresso-3.0 with example03,
>> > it gave me an error below :
>> > [...]
>> > would you please give me some hints ?  the package was compiled
>> > in AMD-Operon with PGI 6.0 and fftw-2.1.5 .
>>
>> I have heard several people saying that PGI 6.0 is buggy.
>> Note that espresso-3.0 is old and no longer maintained
>>
>> Paolo
>> --
>> Paolo Giannozzi             Phone:   +39/050-509876
>> DEMOCRITOS and SNS          Fax:     +39/050-563513
>> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
> ------=_Part_68132_23714721.1152118401055
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> <div>Dear Paolo, </div>
> <div>&nbsp;</div>
> <div>&nbsp;I then also tested in V3.1 last night, </div>
> <div>the same problem occured .</div>
> <div>&nbsp;</div>
> <div>&nbsp;Yeah, my compilor&nbsp; is PGI 6.0.<br><br>&nbsp;</div>
> <div><span class="gmail_quote">On 7/5/06, <b
> class="gmail_sendername">Paolo Giannozzi</b> &lt;<a
> href="mailto:giannozz at nest.sns.it">giannozz at nest.sns.it</a>&gt;
> wrote:</span>
> <blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px
> 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">On Tuesday 04 July 2006 20:09, lan
> haiping wrote:<br><br>&gt; I just tested relax calculation in espresso-3.0
>  with example03,<br>&gt; it gave me an error below :<br>&gt; [...]<br>&gt;
> would you please give me some hints ?&nbsp;&nbsp;the package was
> compiled<br>&gt; in AMD-Operon with PGI 6.0 and fftw-2.1.5 .<br><br>I
> have heard several people saying that PGI
> 6.0 is buggy.<br>Note that espresso-3.0 is old and no longer
> maintained<br><br>Paolo<br>--<br>Paolo
> Giannozzi&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
> Phone:&nbsp;&nbsp; +39/050-509876<br>DEMOCRITOS and
> SNS&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Fax:&nbsp;&nbsp;&nbsp;&nbsp;
> +39/050-563513<br>Piazza dei Cavalieri
> 7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;I-56126 Pisa, Italy
> <br>_______________________________________________<br>Pw_forum mailing
> list<br><a href="mailto:Pw_forum at pwscf.org">Pw_forum at pwscf.org</a><br><a
> href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum
> </a><br></blockquote></div><br>
>
> ------=_Part_68132_23714721.1152118401055--
>
> --__--__--
>
> Message: 7
> Date: Thu, 6 Jul 2006 00:56:01 +0800
> From: "lan haiping" <lanhaiping at gmail.com>
> To: pw_forum <pw_forum at pwscf.org>
> Subject: [Pw_forum] FWD:PGI Compiler problem while configuring
> Espresso-3.1
> Reply-To: pw_forum at pwscf.org
>
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> YXRlbWVudCZuYnNwOyAoaW90a19zdHJfaW50ZXJmLkY5MDogMzQ4KQo8YnI+Jm5ic3A7IDAgaW5m
> b3JtLCZuYnNwOyZuYnNwOyAwIHdhcm5pbmdzLCZuYnNwOyZuYnNwOyAyIHNldmVyZXMsIDAgZmF0
> YWwgZm9yIGlvdGtfc3RyX2ludGVyZjxicj5tYWtlWzJdOiAqKiogW2lvdGtfc3RyX2ludGVyZi5v
> XSBFcnJvciAyPGJyPm1ha2VbMl06IExlYXZpbmcgZGlyZWN0b3J5IGAvYnJlZGFzZnMvaG9tZTIv
> c2lnaS9RRS0zMS9lc3ByZXNzby0zLjEvaW90ay9zcmMnPGJyPm1ha2VbMV06ICoqKiBbbGliaW90
> ay5hCl0gRXJyb3IgMjxicj5tYWtlWzFdOiBMZWF2aW5nIGRpcmVjdG9yeSBgL2JyZWRhc2ZzL2hv
> bWUyL3NpZ2kvUUUtMzEvZXNwcmVzc28tMy4xL2lvdGsnPGJyPm1ha2U6ICoqKiBbbGliaW90a10g
> RXJyb3IgMjwvcD4K
> ------=_Part_68204_14163418.1152118561893--
>
> --__--__--
>
> Message: 8
> Date: Thu, 6 Jul 2006 00:59:23 +0800
> From: "lan haiping" <lanhaiping at gmail.com>
> To: gtg166n at mail.gatech.edu
> Cc: pw_forum <pw_forum at pwscf.org>
> Subject: [Pw_forum] Re: PGI Compiler problem while configuring
> Espresso-3.1
> Reply-To: pw_forum at pwscf.org
>
> ------=_Part_68284_19017364.1152118763568
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> Dear Sigifredo Sanchez-Carrera:
>
>
>   I really solved the problem i came to by updating the PGI compilor  ,
> When i used PGI 6.0 compilor , no problem  occured  when i run configure
> script.
>
>  I hope  it can help ~
>
> Regards,
>
> Hai-Ping
>
> ------=_Part_68284_19017364.1152118763568
> Content-Type: text/html; charset=ISO-8859-1
> Content-Transfer-Encoding: 7bit
> Content-Disposition: inline
>
> <div>Dear Sigifredo Sanchez-Carrera:</div>
> <div>&nbsp;</div>
> <div>&nbsp;</div>
> <div>&nbsp; I really solved the problem i came to by updating the PGI
> compilor&nbsp; ,</div>
> <div>When i used PGI 6.0 compilor , no problem&nbsp; occured&nbsp; when i
> run configure script.</div>
> <div>&nbsp;</div>
> <div>&nbsp;I hope&nbsp; it can help ~</div>
> <div>&nbsp;</div>
> <div>Regards,</div>
> <div>&nbsp;</div>
> <div>Hai-Ping</div>
>
> ------=_Part_68284_19017364.1152118763568--
>
>
> --__--__--
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest
>



From sclauzer at sissa.it  Fri Jul  7 11:16:45 2006
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 07 Jul 2006 11:16:45 +0200
Subject: [Pw_forum] Problem with BFGS
Message-ID: <44AE267D.6070509@sissa.it>

pw.x crashed when performing a bfgs relax, with the following error message:

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      task #         0
      from bfgs : error #         1
      bfgs history already reset at previous step
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

If the problem has not already been noticed and someone is aiming to 
trace and solve it, I will send him/her the input and output of that run.

Gabriele


From giannozz at nest.sns.it  Fri Jul  7 11:35:22 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 7 Jul 2006 11:35:22 +0200
Subject: [Pw_forum] Problem with BFGS
In-Reply-To: <44AE267D.6070509@sissa.it>
References: <44AE267D.6070509@sissa.it>
Message-ID: <200607071135.22313.giannozz@nest.sns.it>

On Friday 07 July 2006 11:16, Gabriele Sclauzero wrote:

>       from bfgs : error #         1
>       bfgs history already reset at previous step

> If the problem has not already been noticed

it hasn't

> and someone is aiming to trace and solve it, 
> I will send him/her the input and output of that run. 

please do. The mailing list has a 40Kb size limit,
so it is preferrable to put the needed files on a web 
site and send the URL

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From sclauzer at sissa.it  Fri Jul  7 12:59:58 2006
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 07 Jul 2006 12:59:58 +0200
Subject: [Pw_forum] Problem with BFGS
In-Reply-To: <200607071135.22313.giannozz@nest.sns.it>
References: <44AE267D.6070509@sissa.it> <200607071135.22313.giannozz@nest.sns.it>
Message-ID: <44AE3EAE.4040504@sissa.it>

The files are placed at the following URL:

www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.d
www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.out

Gabriele

Paolo Giannozzi wrote:
> On Friday 07 July 2006 11:16, Gabriele Sclauzero wrote:
> 
> 
>>      from bfgs : error #         1
>>      bfgs history already reset at previous step
> 
> 
>>If the problem has not already been noticed
> 
> 
> it hasn't
> 
> 
>>and someone is aiming to trace and solve it, 
>>I will send him/her the input and output of that run. 
> 
> 
> please do. The mailing list has a 40Kb size limit,
> so it is preferrable to put the needed files on a web 
> site and send the URL
> 
> Paolo


From sbraccia at sissa.it  Fri Jul  7 18:43:50 2006
From: sbraccia at sissa.it (carlo sbraccia)
Date: Fri, 07 Jul 2006 12:43:50 -0400
Subject: [Pw_forum] Problem with BFGS
In-Reply-To: <44AE3EAE.4040504@sissa.it>
References: <44AE267D.6070509@sissa.it> <200607071135.22313.giannozz@nest.sns.it> <44AE3EAE.4040504@sissa.it>
Message-ID: <44AE8F46.7040508@sissa.it>

Hi,

the problem is not the error message itself (BFGS stops because the 
trust_radius is getting too small), but the fact that the algorithm 
cannot find the way to the minimum. It seems like energy and forces are 
non fully consistent.

Did you try a standard collinear calculation without spin-orbit ? Can 
you provide the pseudos ?

carlo

can you add the files with the pseudos

Gabriele Sclauzero wrote:
> The files are placed at the following URL:
>
> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.d
> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.out
>
> Gabriele
>
> Paolo Giannozzi wrote:
>> On Friday 07 July 2006 11:16, Gabriele Sclauzero wrote:
>>
>>
>>>      from bfgs : error #         1
>>>      bfgs history already reset at previous step
>>
>>
>>> If the problem has not already been noticed
>>
>>
>> it hasn't
>>
>>
>>> and someone is aiming to trace and solve it, I will send him/her the 
>>> input and output of that run. 
>>
>>
>> please do. The mailing list has a 40Kb size limit,
>> so it is preferrable to put the needed files on a web site and send 
>> the URL
>>
>> Paolo
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From Steven.Kirk at hv.se  Sat Jul  8 18:05:59 2006
From: Steven.Kirk at hv.se (Steven Kirk)
Date: Sat, 08 Jul 2006 18:05:59 +0200
Subject: [Pw_forum] Updating of Changelogs for new releases ?
Message-ID: <44AFD7E7.7060505@hv.se>

Hello,

Firstly, many thanks to the authors of these excellent codes for all 
their hard work and dedication.

Would it be possible, when a new release is made (e.g. the recent 3.1.1 
bugfix release), that the script 'cvs2cl.pl' be run to update the 
Changelog, otherwise users of release (non-CVS) versions have no idea 
which bugs have been fixed or which other changes have been made.

The Changelog currently distributed with the release versions says that 
'cvs2cl.pl' should be used to get the full up-to-date changelog, but 
this script is not distributed with release versions.

Of course, users wanting to know if bugs or changes have occurred that 
might affect their results *could* get the CVS version solely for the 
purposes of obtaining the Changelog, but this seems like unnecessary 
'jumping through hoops'. The script could be run just once per release 
by the developers, then everyone (not just CVS-version users) would have 
the benefit of an up-to-date Changelog.

Please ?


-- 
Dr. Steven R. Kirk           <Steven.Kirk at hv.se, S.R.Kirk at physics.org>
Dept. of Technology, Mathematics & Computer Science  (P)+46 520 223215
University West                                      (F)+46 520 223299
P.O. Box 957 Trollhattan 461 29 SWEDEN       http://taconet.webhop.org


From ustunel at sissa.it  Mon Jul 10 11:09:11 2006
From: ustunel at sissa.it (Hande Ustunel)
Date: Mon, 10 Jul 2006 11:09:11 +0200 (CEST)
Subject: [Pw_forum] interpolation of radial atomic wfc
In-Reply-To: <44AE8F46.7040508@sissa.it>
References: <44AE267D.6070509@sissa.it> <200607071135.22313.giannozz@nest.sns.it>
 <44AE3EAE.4040504@sissa.it> <44AE8F46.7040508@sissa.it>
Message-ID: <Pine.LNX.4.64.0607101104030.10032@shannon-02.sissa.it>

Dear PWSCF users,

I'm trying to find out how to interpolate a radial atomic wavefunction
(obtained from the pseudopotential generator) onto the linear grid to
integrate against the sc potential in a perturbation theory framewrok. I've
looked through the code and searched the archive to find out if this
function already exists but couldn't find anything. It would be of great
help if I could get help on this. Does this (or anything similar) already
exist or should I write one of my own? Also do you see any problems with
this procedure in and of its own such as loss of accuracy.

Many thanks in advance and best regards,
Hande



From sclauzer at sissa.it  Mon Jul 10 11:42:33 2006
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 10 Jul 2006 11:42:33 +0200
Subject: [Pw_forum] Problem with BFGS
In-Reply-To: <44AE8F46.7040508@sissa.it>
References: <44AE267D.6070509@sissa.it> <200607071135.22313.giannozz@nest.sns.it> <44AE3EAE.4040504@sissa.it> <44AE8F46.7040508@sissa.it>
Message-ID: <44B22109.1060103@sissa.it>

Hi,

carlo sbraccia wrote:
> Hi,
> 
> the problem is not the error message itself (BFGS stops because the 
> trust_radius is getting too small), but the fact that the algorithm 
> cannot find the way to the minimum. It seems like energy and forces are 
> non fully consistent.
> 
> Did you try a standard collinear calculation without spin-orbit ?

No, I did not. I'm interested in the SO effect on this system.


> Can you provide the pseudos ?

Sure, check:
www.sissa.it/~sclauzer/pw/Crel.13.16.RRKJ3.UPF
www.sissa.it/~sclauzer/pw/Orel.14.16.RRKJ3.UPF
www.sissa.it/~sclauzer/pw/Pt.rel-pz-n-rrkjus.UPF

gabriele

> 
> carlo
> 
> can you add the files with the pseudos
> 
> Gabriele Sclauzero wrote:
> 
>> The files are placed at the following URL:
>>
>> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.d
>> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.out
>>
>> Gabriele
>>
>> Paolo Giannozzi wrote:
>>
>>> On Friday 07 July 2006 11:16, Gabriele Sclauzero wrote:
>>>
>>>
>>>>      from bfgs : error #         1
>>>>      bfgs history already reset at previous step
>>>
>>>
>>>
>>>> If the problem has not already been noticed
>>>
>>>
>>>
>>> it hasn't
>>>
>>>
>>>> and someone is aiming to trace and solve it, I will send him/her the 
>>>> input and output of that run. 
>>>
>>>
>>>
>>> please do. The mailing list has a 40Kb size limit,
>>> so it is preferrable to put the needed files on a web site and send 
>>> the URL
>>>
>>> Paolo
>>
>> _______________________________________________
>> 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 giannozz at nest.sns.it  Mon Jul 10 17:48:46 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 10 Jul 2006 17:48:46 +0200
Subject: [Pw_forum] Updating of Changelogs for new releases ?
In-Reply-To: <44AFD7E7.7060505@hv.se>
References: <44AFD7E7.7060505@hv.se>
Message-ID: <200607101748.46634.giannozz@nest.sns.it>

On Saturday 08 July 2006 18:05, Steven Kirk wrote:

> Would it be possible, when a new release is made (e.g. the recent 3.1.1
> bugfix release), that the script 'cvs2cl.pl' be run to update the
> Changelog, otherwise users of release (non-CVS) versions have no idea
> which bugs have been fixed or which other changes have been made.

next time it will be done

> The Changelog currently distributed with the release versions says that
> 'cvs2cl.pl' should be used to get the full up-to-date changelog, but
> this script is not distributed with release versions.

next time it will be there. In the meantime please enjoy the html
ChangeLog produced by cvs2cl.pl :
   http://web1.sns.it/~giannozz/public/ChangeLog.html
and the web-cvs interface (in particular the "timeline"):
   http://www.democritos.it:8888/O-sesame/
Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From naromero at gmail.com  Mon Jul 10 19:18:56 2006
From: naromero at gmail.com (Nichols A. Romero)
Date: Mon, 10 Jul 2006 13:18:56 -0400
Subject: [Pw_forum] calculating the stress tensor
Message-ID: <6ac064b60607101018q6dbf8148j95009e109ba60f41@mail.gmail.com>

Hi,

I and another post-doc are working on implementing a non-local
functional into PWSCF. It is of the general form:
E_xc[n(r)] = \int dr dr' n(r) phi(r,r') n(r')

where n(r) and phi(r,r') are the charge density and a kernel, respectively.

Forces require calculating V_xc which is analytically complicated, but
has already been done. The next quantity that we want to compute is
the stress tensor.

Does any happen to have any notes on calculating the stress tensor in
a PW basis set?

I looked at the original paper on calculating the stress:

O. H. Nielsen and R. M. Martin, Phys. Rev. Lett. 50, 697 (1983).

Eqn. 3 contains the V_xc (mu_xc in their notation) and it also
contains epsilon_xc which is the exchange-correlation energy per
particle which cannot be easily written down in a closed analytic form
for a non-local functional (I think). Otherwise, I don't see any
higher derivatives of E_xc in the the expression for the stress.

Does anyone have any useful references?

Thanks,
-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)


From gtg166n at mail.gatech.edu  Tue Jul 11 04:29:11 2006
From: gtg166n at mail.gatech.edu (Sigifredo Sanchez-Carrera)
Date: Mon, 10 Jul 2006 22:29:11 -0400
Subject: [Pw_forum] Problems with PH.X in QE-31
Message-ID: <1152584951.44b30cf7e4539@webmail.mail.gatech.edu>

Dear PWscf users:

I compiled espresso-3.1 using an intel fortran compiler (IFC) on a machine that
has intel xeon processors. I had no problem with pw.x using MPI for parallel
use, but whe I try to use the ph.x program after a few seconds the following
error message appears:

==========
     Program PHONON    v.3.1    starts ...
     Today is  7Jul2006 at 16:54:52

     Parallel version (MPI)

     Number of processors in use:       6
     R & G space division:  proc/pool =    6

     Ultrasoft (Vanderbilt) Pseudopotentials
Timeout alarm signaled
==========

Thanks for your help,

--
Sigifredo Sanchez-Carrera

Georgia Institute of Technology
School of Chemistry and Biochemistry
Boggs 1-90
770 State St. NW
Atlanta, GA 30332-0400

Work   (404) 894 6456
Home   (404) 206 9531


From ezadshojaee at hotmail.com  Tue Jul 11 10:59:54 2006
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Tue, 11 Jul 2006 08:59:54 +0000
Subject: [Pw_forum] about phonon calculation
Message-ID: <BAY124-F32E5B0992040E59591DC60AA680@phx.gbl>

hi
i have made a phonon calculation with a small grid (221)  so i have 3 
dynamical matrices files.when i  want to calculate the IFC's in the real 
space with q2r.x , there is no dielectric tensor & i have this error too :

  Dielectric Tensor not found
  nqs=            1
q=   0.00000000  0.00000000  0.00000000
  reading force constants from file TiO2.dyn2
  nqs=            4
q=   0.00000000 -0.50000000 -0.19891789
q=   0.00000000  0.50000000 -0.19891789

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   from init : error #         1
     q not allowed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

is the small grid , the problem ?
any suggestion will be appreciated

_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE! 
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/



From francesco.iori at gmail.com  Tue Jul 11 11:49:29 2006
From: francesco.iori at gmail.com (Francesco Iori)
Date: Tue, 11 Jul 2006 11:49:29 +0200
Subject: [Pw_forum] reporting a possible compilation problem
Message-ID: <46b5b8980607110249k7cf65be7i9db756eacfc9b169@mail.gmail.com>

Hello all
I am am newbie of espresso and i have tried to compile it on my
machine, a amd64 with suse10.1.
i have downloaded the 95 prebuilt binary
"Linux x86_64/EMT64 (64 bit D.I. (2006-07-10 11:26)Default integer of
64 bits, may break older programs "

after doing a ./configure with no reported errors (i am currently
using espresso internal libraries) the make pw command gave me the
following message:


g95 -O3 -cpp -D__LINUX64 -D__G95 -D__FFTW -D__USE_INTERNAL_FFTW
-I../include  -I. -I../Modules -I../PW -I../PH -I../iotk/src -I../CPV
-c iotk_scan.f90
In file iotk_scan.spp:412

     control = modulo(header,iotk_ncontrol+1)
                             1
Error: 'p' argument of 'modulo' intrinsic at (1) must be the same type
and kind as 'a'
In file iotk_scan.spp:412

     control = modulo(header,iotk_ncontrol+1)
               1
Error: Function 'modulo' at (1) has no implicit type
make[2]: *** [iotk_scan.o] Error 1
make[2]: Leaving directory `/stuff/espresso-3.1.1/iotk/src'
make[1]: *** [libiotk.a] Error 2
make[1]: Leaving directory `/stuff/espresso-3.1.1/iotk'
make: *** [libiotk] Error 2


i have then tried to compile with a different version of the g95 compiler:
"Linux x86_64/EMT64 (32 bit D.I.) (2006-07-10 11:29) Default integer
of 32 bits, compatible with older programs"
i have then cleaned, rebuilt the make.sys file and recompiled.
This time everything was fine
Is there any reason for the error given by what i thought was the
appropriate compiler(including errors of the operator)?
thanks
Francesco Iori

-- 
""Put your hand on a hot stove for a minute, and it seems like an
hour. Sit with a pretty girl for an hour, and it seems like a minute.
THAT?S relativity."
    Albert Einstein."
Albert Einstein


From ferretti.andrea at unimore.it  Tue Jul 11 12:36:43 2006
From: ferretti.andrea at unimore.it (Andrea Ferretti)
Date: Tue, 11 Jul 2006 12:36:43 +0200 (CEST)
Subject: [Pw_forum] interpolation of radial atomic wfc
In-Reply-To: <Pine.LNX.4.64.0607101104030.10032@shannon-02.sissa.it>
References: <44AE267D.6070509@sissa.it> <200607071135.22313.giannozz@nest.sns.it>
 <44AE3EAE.4040504@sissa.it> <44AE8F46.7040508@sissa.it>
 <Pine.LNX.4.64.0607101104030.10032@shannon-02.sissa.it>
Message-ID: <Pine.LNX.4.58.0607111116040.24631@bamboo.fisica.unimo.it>


On Mon, 10 Jul 2006, Hande Ustunel wrote:

> Dear PWSCF users,
> 
> I'm trying to find out how to interpolate a radial atomic wavefunction
> (obtained from the pseudopotential generator) onto the linear grid to
> integrate against the sc potential in a perturbation theory framewrok. I've
> looked through the code and searched the archive to find out if this
> function already exists but couldn't find anything. It would be of great
> help if I could get help on this. Does this (or anything similar) already
> exist or should I write one of my own? Also do you see any problems with
> this procedure in and of its own such as loss of accuracy.
> 

Hi All,
if I understand well, you need to compute some matrix elements of the form

< phi_i | v_sc | phi_j >

where the \phi orbitals are atomic pseudo wfcs...
being the case, I think atomic states are first interpoletad on a 
reciprocal space radial mesh  (  init_at_1.f90 ) and then

computed for a specified kpt (on the same PW grid of wfcs) using 
atomic_wfc.f90
you can take PP/projwfc.f90 (around line 315) as an "example of use"

after this procedure, you should have 
\phi(k+G)          for each G in the cutoff sphere of kpt k


next, I don't konw whether some piece of code computing what you need 
already exists (but I think it is likely)...
 
anyway, the routines in  h_psi.f90  apply the 
hamiltonian operator to some generic wfcs, therefore, moving from there I 
guess it is possible to obtain something that just applys the potential 
you need (ie v_sc) to the atomic states

  < k+G | phi_tmp > = < k+G | v_sc | phi_j >

then, (if I am not wrong), the matrix elements should read

 M_ij(k) = < phi_i(k) | v_sc | phi_j(k) >  
         = \sum_G  < phi_i(k) | k+G > < k+G | phi_tmp > 

(note the dependency on k)

hope it helps, 
cheers

Andrea


From mnunez at ncsu.edu  Tue Jul 11 13:24:11 2006
From: mnunez at ncsu.edu (mnunez at ncsu.edu)
Date: Tue, 11 Jul 2006 07:24:11 -0400 (EDT)
Subject: [Pw_forum] crash error...
Message-ID: <50751.70.144.74.61.1152617051.squirrel@webmail.ncsu.edu>

Hi .
I have been getting the following error when trying to relax a system with
pw3.1.1 (also with pw3.1):

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        90
     from cgramg1_k : error #         1
     negative or zero norm in S
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

that appears on  the following scf calculation after  finishing sucesfully
one cycle of the bfgs minimization algorithm...
some help on what it means would be apreciated...


the final lines are
  Writing output data file BaTiO3SrRuO3L10f12.save
     Check: negative starting charge=   -0.158082

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.157539

     Check: negative/imaginary core charge=   -0.000001    0.000000

     negative rho (up, down):  0.181E+00 0.000E+00

     total cpu time spent up to now is ********* secs

     Self-consistent Calculation

     iteration #  1     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 16.8

     negative rho (up, down):  0.191E+00 0.000E+00

     total cpu time spent up to now is ********* secs

     total energy              = -3365.62810428 ryd
     estimated scf accuracy    <    22.68679948 ryd

     iteration #  2     ecut=    35.00 ryd     beta=0.30
     Davidson diagonalization with overlap

----here it crashes-------

----------------
the input file ----------------

&control
    calculation = "relax",
    title=''
    restart_mode="from_scratch",
    prefix="BaTiO3SrRuO3L10f12",
    pseudo_dir ="/spin/home/mnunez/pwcheetah/pseudo/",
    outdir="/tmp/work/mnunez/BaTiO3SrRuO3L10f12B/",
    tstress = .true.,
    tprnfor = .true.
    forc_conv_thr = 1.0d-4
    etot_conv_thr = 1.0d-5
 /
 &system
    ibrav = 6,
    celldm(1) =7.6189,
    celldm(3) = 17.86,
    nat =67,
    ntyp = 5,
    nbnd = 270,
    ecutwfc =35,
    ecutrho=245,
    occupations ='smearing',
    smearing='gaussian',
    degauss=0.008,
  /
&electrons
    electron_maxstep= 200,
    mixing_mode= 'local-TF'
    mixing_ndim = 13,
    mixing_beta = 0.3,
    conv_thr =  1.0d-4
 /
 &ions
    upscale=10
 /
ATOMIC_SPECIES
O 15.9994 O.pw91-van_ak.UPF
Ba 137.327 Ba.pw91-nsp-van.UPF
Ti  47.867 Ti.pw91-nsp-van.UPF
Sr   87.62000 Sr.pw91-nsp-van.UPF
Ru  101.07000 Ru.pw91-n-van.UPF
ATOMIC_POSITIONS
Sr      0.000000000     0.000000000     -3.970000000     0 0 1
O       0.500000000     0.500000000     -3.970000000     0 0 1
O       0.500000000     0.000000000     -3.470000000     0 0 1
O       0.000000000     0.500000000     -3.470000000     0 0 1
Ru      0.500000000     0.500000000     -3.470000000     0 0 1
Sr      0.000000000     0.000000000     -2.970000000     0 0 1
O       0.500000000     0.500000000     -2.970000000     0 0 1
O       0.500000000     0.000000000     -2.470000000     0 0 1
O       0.000000000     0.500000000     -2.470000000     0 0 1
Ru      0.500000000     0.500000000     -2.470000000     0 0 1
Sr      0.000000000     0.000000000     -1.970000000     0 0 1
O       0.500000000     0.500000000     -1.970000000     0 0 1
O       0.500000000     0.000000000     -1.470000000     0 0 1
O       0.000000000     0.500000000     -1.470000000     0 0 1
Ru      0.500000000     0.500000000     -1.470000000     0 0 1
Sr      0.000000000     0.000000000     -0.970000000     0 0 1
O       0.500000000     0.500000000     -0.970000000     0 0 1
O       0.500000000     0.000000000     -0.470000000     0 0 1
O       0.000000000     0.500000000     -0.470000000     0 0 1
Ru      0.500000000     0.500000000     -0.470000000     0 0 1
Ba      0.000000000     0.000000000     0.000000000      0 0 0
O       0.500000000     0.500000000     0.000000000      0 0 0
O       0.500000000     0.000000000     0.495000000      0 0 0
O       0.000000000     0.500000000     0.495000000      0 0 0
Ti      0.500000000     0.500000000     0.495000000      0 0 0
Ba      0.000000000     0.000000000     0.990000000      0 0 0
O       0.500000000     0.500000000     0.990000000      0 0 0
O       0.500000000     0.000000000     1.485000000      0 0 0
O       0.000000000     0.500000000     1.485000000      0 0 0
Ti      0.500000000     0.500000000     1.485000000      0 0 0
Ba      0.000000000     0.000000000     1.980000000      0 0 0
O       0.500000000     0.500000000     1.980000000      0 0 0
O       0.500000000     0.000000000     2.475000000      0 0 0
O       0.000000000     0.500000000     2.475000000      0 0 0
Ti      0.500000000     0.500000000     2.475000000      0 0 0
Ba      0.000000000     0.000000000     2.970000000      0 0 0
O       0.500000000     0.500000000     2.970000000      0 0 0
O       0.500000000     0.000000000     3.465000000      0 0 0
O       0.000000000     0.500000000     3.465000000      0 0 0
Ti      0.500000000     0.500000000     3.465000000      0 0 0
Ba      0.000000000     0.000000000     3.960000000      0 0 0
O       0.500000000     0.500000000     3.960000000      0 0 0
O       0.500000000     0.000000000     4.455000000      0 0 0
O       0.000000000     0.500000000     4.455000000      0 0 0
Ti      0.500000000     0.500000000     4.455000000      0 0 0
Sr      0.000000000     0.000000000     4.925000000      0 0 1
O       0.500000000     0.500000000     4.925000000      0 0 1
O       0.500000000     0.000000000     5.425000000      0 0 1
O       0.000000000     0.500000000     5.425000000      0 0 1
Ru      0.500000000     0.500000000     5.425000000      0 0 1
Sr      0.000000000     0.000000000     5.925000000      0 0 1
O       0.500000000     0.500000000     5.925000000      0 0 1
O       0.500000000     0.000000000     6.425000000      0 0 1
O       0.000000000     0.500000000     6.425000000      0 0 1
Ru      0.500000000     0.500000000     6.425000000      0 0 1
Sr      0.000000000     0.000000000     6.925000000      0 0 1
O       0.500000000     0.500000000     6.925000000      0 0 1
O       0.500000000     0.000000000     7.425000000      0 0 1
O       0.000000000     0.500000000     7.425000000      0 0 1
Ru      0.500000000     0.500000000     7.425000000      0 0 1
Sr      0.000000000     0.000000000     7.925000000      0 0 1
O       0.500000000     0.500000000     7.925000000      0 0 1
O       0.500000000     0.000000000     8.425000000      0 0 1
O       0.000000000     0.500000000     8.425000000      0 0 1
Ru      0.500000000     0.500000000     8.425000000      0 0 1
Sr      0.000000000     0.000000000     8.925000000      0 0 1
O       0.500000000     0.500000000     8.925000000      0 0 1
K_POINTS {automatic}
 8 8 3 1 1 0
-----------------------------------
if anybody wants the full output, I could email it.

Thanks!

Matias






From mnunez at ncsu.edu  Tue Jul 11 13:49:03 2006
From: mnunez at ncsu.edu (mnunez at ncsu.edu)
Date: Tue, 11 Jul 2006 07:49:03 -0400 (EDT)
Subject: [Pw_forum] same Problem with BFGS
Message-ID: <50803.70.144.74.61.1152618543.squirrel@webmail.ncsu.edu>

I am getting the same bfgs error posted before:
-
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from bfgs : error #         1
     bfgs history already reset at previous step
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
--------------------
the bfgs algorithm seems to get stucked.
the total forces along the minimization  before it stops are:

     Total force =     0.002868     Total SCF correction =     0.034876
     Total force =     0.042610     Total SCF correction =     0.039637
     Total force =     0.008934     Total SCF correction =     0.029486
     Total force =     0.003953     Total SCF correction =     0.016921
     Total force =     0.012592     Total SCF correction =     0.010567
     Total force =     0.004110     Total SCF correction =     0.009995
     Total force =     0.001633     Total SCF correction =     0.012211
     Total force =     0.001412     Total SCF correction =     0.019146
     Total force =     0.001607     Total SCF correction =     0.021538
     Total force =     0.001555     Total SCF correction =     0.012259
     Total force =     0.001361     Total SCF correction =     0.012868
     Total force =     0.001432     Total SCF correction =     0.013882
     Total force =     0.001343     Total SCF correction =     0.011201
     Total force =     0.001422     Total SCF correction =     0.013635
     Total force =     0.001369     Total SCF correction =     0.005947
     Total force =     0.001317     Total SCF correction =     0.011391
     Total force =     0.001485     Total SCF correction =     0.006279
     Total force =     0.001351     Total SCF correction =     0.014118
     Total force =     0.001475     Total SCF correction =     0.011927

the input file
&control
    calculation = "relax",
    title='scf BaOPtAl big slab 1 001'
    restart_mode="from_scratch",
    prefix="BaOPtAlSlabMeth",
    pseudo_dir ="/spin/home/mnunez/pwcheetah/pseudo/",
    outdir="/tmp/work/mnunez/BaOPtAlSlabMethod/",
    forc_conv_thr = 1.0d-4
    etot_conv_thr = 1.0d-5
    tstress = .true.,
    tprnfor = .true.
 /
 &system
    ibrav = 6,
    celldm(1) =7.297,
    celldm(3) = 16.9397,
    nat = 42,
    ntyp = 4,
    nbnd=230,
    ecutwfc =35,
    ecutrho=245,
    occupations ='smearing',
    smearing='gaussian',
    degauss=0.008
 / &electrons
    mixing_mode= 'local-TF'
    diagonalization= 'cg'
    mixing_beta = 0.3,
    mixing_ndim = 11,
    conv_thr =  1.0d-4
 /
 &ions
    upscale=11
 /
ATOMIC_SPECIES
O 15.9994  O.pz-rrkjus.UPF
Ba 137.327 Ba.vdb.UPF
Pt 195.078  Pt.pz-rrkjus.UPF
Al 26.981538  Al.pz-vbc.UPF
ATOMIC_POSITIONS
Pt       0.500000000   0.500000000  -5.843889151
Pt       0.000000000   0.000000000  -5.841443397
Pt       0.500000000   0.000000000  -5.341181221
Pt       0.000000000   0.500000000  -5.341181221
Pt       0.500000000   0.500000000  -4.831963549
Pt       0.000000000   0.000000000  -4.829809502
Pt       0.500000000   0.000000000  -4.316032074
Pt       0.000000000   0.500000000  -4.316032074
Pt       0.500000000   0.500000000  -3.800183390
Pt       0.000000000   0.000000000  -3.799129595
Pt       0.500000000   0.000000000  -3.250938002
Pt       0.000000000   0.500000000  -3.250938002
Al       0.500000000   0.500000000  -2.892741738
Al       0.000000000   0.000000000  -2.774954863
Ba       0.500000000   0.500000000  -2.105588663
O        0.000000000   0.000000000  -2.318966082
Ba       0.000000000   0.000000000  -1.375247423
O        0.500000000   0.500000000  -1.434073949
Ba       0.500000000   0.500000000  -0.681716547
O        0.000000000   0.000000000  -0.728523986
Ba       0.000000000   0.000000000   0.025502608
O        0.500000000   0.500000000  -0.009862356
Ba       0.500000000   0.500000000   0.726855678
O        0.000000000   0.000000000   0.705024595
Ba       0.000000000   0.000000000   1.435097711
O        0.500000000   0.500000000   1.393104543
Ba       0.500000000   0.500000000   2.115982686
O        0.000000000   0.000000000   2.118086625
Pt       0.500000000   0.500000000   2.836917653
Pt       0.000000000   0.000000000   2.696183926
Pt       0.500000000   0.000000000   3.298956976
Pt       0.000000000   0.500000000   3.298956976
Pt       0.500000000   0.500000000   3.810364151
Pt       0.000000000   0.000000000   3.819965483
Pt       0.500000000   0.000000000   4.332138351
Pt       0.000000000   0.500000000   4.332138351
Pt       0.500000000   0.500000000   4.850766432
Pt       0.000000000   0.000000000   4.844433414
Pt       0.500000000   0.000000000   5.360902198
Pt       0.000000000   0.500000000   5.360902198
Pt       0.500000000   0.500000000   5.860968442
Pt       0.000000000   0.000000000   5.865188929
K_POINTS {automatic}
 6 6 1 1 1 0


the pseudopotentials used are the ones in

http://www.pwscf.org/pseudo.htm





From giannozz at nest.sns.it  Tue Jul 11 14:19:58 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 11 Jul 2006 14:19:58 +0200
Subject: [Pw_forum] crash error...
In-Reply-To: <50751.70.144.74.61.1152617051.squirrel@webmail.ncsu.edu>
References: <50751.70.144.74.61.1152617051.squirrel@webmail.ncsu.edu>
Message-ID: <200607111419.58120.giannozz@nest.sns.it>

On Tuesday 11 July 2006 13:24, mnunez at ncsu.edu wrote:

>      from cgramg1_k : error #         1
>      negative or zero norm in S

S is the overlap matrix in the Ultrasoft pseudopotential formalism.
It has to be positive definite. Likely one (or more than one) of the 
pseudopotentials is bad

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Tue Jul 11 14:47:53 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 11 Jul 2006 14:47:53 +0200
Subject: [Pw_forum] reporting a possible compilation problem
In-Reply-To: <46b5b8980607110249k7cf65be7i9db756eacfc9b169@mail.gmail.com>
References: <46b5b8980607110249k7cf65be7i9db756eacfc9b169@mail.gmail.com>
Message-ID: <200607111447.54004.giannozz@nest.sns.it>

On Tuesday 11 July 2006 11:49, Francesco Iori wrote:

> In file iotk_scan.spp:412
>
>      control = modulo(header,iotk_ncontrol+1)
>                              1
> Error: 'p' argument of 'modulo' intrinsic at (1) must be the same type
> and kind as 'a'

Giovanni Bussi says that this is a known and already fixed bug of iotk, 
but the fix has not yet percolated to the QE distribution. Workaround: 
in iotk/src/iotk_scan.spp , replace

<       control = modulo(header,iotk_ncontrol+1)
---
>       control = modulo(header,int(iotk_ncontrol+1,kind=kind(header)))

and

<         taglen  = modulo(header/(iotk_ncontrol+1),iotk_taglenx+1)
---
>         taglen  = 
modulo(header/(iotk_ncontrol+1),int(iotk_taglenx+1,kind=kind(header/(iotk_ncontrol+1))))

NB: it doesn't work with option '-i8' of g95

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From francesco.iori at gmail.com  Tue Jul 11 15:24:52 2006
From: francesco.iori at gmail.com (Francesco Iori)
Date: Tue, 11 Jul 2006 15:24:52 +0200
Subject: [Pw_forum] reporting a possible compilation problem
In-Reply-To: <200607111447.54004.giannozz@nest.sns.it>
References: <46b5b8980607110249k7cf65be7i9db756eacfc9b169@mail.gmail.com>
	 <200607111447.54004.giannozz@nest.sns.it>
Message-ID: <46b5b8980607110624u412c8897ga999ee8736eb71b6@mail.gmail.com>

i tried your suggestion but i get the same error message.

> NB: it doesn't work with option '-i8' of g95
i know it sounds a little bit dense but  is this an option switched on
by default that i have to switch off or something that i simply have
to avoid?
thanks
Francesco


From sbraccia at sissa.it  Tue Jul 11 15:25:53 2006
From: sbraccia at sissa.it (carlo sbraccia)
Date: Tue, 11 Jul 2006 09:25:53 -0400
Subject: [Pw_forum] same Problem with BFGS
In-Reply-To: <50803.70.144.74.61.1152618543.squirrel@webmail.ncsu.edu>
References: <50803.70.144.74.61.1152618543.squirrel@webmail.ncsu.edu>
Message-ID: <44B3A6E1.1060409@sissa.it>

This is not the same kind of problem.

Have a look to your forces: the scf correction is larger than the force
itself. This means that, for some reason, your are far from
self-consistency. In your case this is because of the large threshold
you use (1.D-4). If the forces are wrong you cannot expect BFGS to go
anywhere.

carlo

mnunez at ncsu.edu wrote:
> I am getting the same bfgs error posted before:
> -
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from bfgs : error #         1
>      bfgs history already reset at previous step
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
> --------------------
> the bfgs algorithm seems to get stucked.
> the total forces along the minimization  before it stops are:
>
>      Total force =     0.002868     Total SCF correction =     0.034876
>      Total force =     0.042610     Total SCF correction =     0.039637
>      Total force =     0.008934     Total SCF correction =     0.029486
>      Total force =     0.003953     Total SCF correction =     0.016921
>      Total force =     0.012592     Total SCF correction =     0.010567
>      Total force =     0.004110     Total SCF correction =     0.009995
>      Total force =     0.001633     Total SCF correction =     0.012211
>      Total force =     0.001412     Total SCF correction =     0.019146
>      Total force =     0.001607     Total SCF correction =     0.021538
>      Total force =     0.001555     Total SCF correction =     0.012259
>      Total force =     0.001361     Total SCF correction =     0.012868
>      Total force =     0.001432     Total SCF correction =     0.013882
>      Total force =     0.001343     Total SCF correction =     0.011201
>      Total force =     0.001422     Total SCF correction =     0.013635
>      Total force =     0.001369     Total SCF correction =     0.005947
>      Total force =     0.001317     Total SCF correction =     0.011391
>      Total force =     0.001485     Total SCF correction =     0.006279
>      Total force =     0.001351     Total SCF correction =     0.014118
>      Total force =     0.001475     Total SCF correction =     0.011927
>
> the input file
> &control
>     calculation = "relax",
>     title='scf BaOPtAl big slab 1 001'
>     restart_mode="from_scratch",
>     prefix="BaOPtAlSlabMeth",
>     pseudo_dir ="/spin/home/mnunez/pwcheetah/pseudo/",
>     outdir="/tmp/work/mnunez/BaOPtAlSlabMethod/",
>     forc_conv_thr = 1.0d-4
>     etot_conv_thr = 1.0d-5
>     tstress = .true.,
>     tprnfor = .true.
>  /
>  &system
>     ibrav = 6,
>     celldm(1) =7.297,
>     celldm(3) = 16.9397,
>     nat = 42,
>     ntyp = 4,
>     nbnd=230,
>     ecutwfc =35,
>     ecutrho=245,
>     occupations ='smearing',
>     smearing='gaussian',
>     degauss=0.008
>  / &electrons
>     mixing_mode= 'local-TF'
>     diagonalization= 'cg'
>     mixing_beta = 0.3,
>     mixing_ndim = 11,
>     conv_thr =  1.0d-4
>  /
>  &ions
>     upscale=11
>  /
> ATOMIC_SPECIES
> O 15.9994  O.pz-rrkjus.UPF
> Ba 137.327 Ba.vdb.UPF
> Pt 195.078  Pt.pz-rrkjus.UPF
> Al 26.981538  Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Pt       0.500000000   0.500000000  -5.843889151
> Pt       0.000000000   0.000000000  -5.841443397
> Pt       0.500000000   0.000000000  -5.341181221
> Pt       0.000000000   0.500000000  -5.341181221
> Pt       0.500000000   0.500000000  -4.831963549
> Pt       0.000000000   0.000000000  -4.829809502
> Pt       0.500000000   0.000000000  -4.316032074
> Pt       0.000000000   0.500000000  -4.316032074
> Pt       0.500000000   0.500000000  -3.800183390
> Pt       0.000000000   0.000000000  -3.799129595
> Pt       0.500000000   0.000000000  -3.250938002
> Pt       0.000000000   0.500000000  -3.250938002
> Al       0.500000000   0.500000000  -2.892741738
> Al       0.000000000   0.000000000  -2.774954863
> Ba       0.500000000   0.500000000  -2.105588663
> O        0.000000000   0.000000000  -2.318966082
> Ba       0.000000000   0.000000000  -1.375247423
> O        0.500000000   0.500000000  -1.434073949
> Ba       0.500000000   0.500000000  -0.681716547
> O        0.000000000   0.000000000  -0.728523986
> Ba       0.000000000   0.000000000   0.025502608
> O        0.500000000   0.500000000  -0.009862356
> Ba       0.500000000   0.500000000   0.726855678
> O        0.000000000   0.000000000   0.705024595
> Ba       0.000000000   0.000000000   1.435097711
> O        0.500000000   0.500000000   1.393104543
> Ba       0.500000000   0.500000000   2.115982686
> O        0.000000000   0.000000000   2.118086625
> Pt       0.500000000   0.500000000   2.836917653
> Pt       0.000000000   0.000000000   2.696183926
> Pt       0.500000000   0.000000000   3.298956976
> Pt       0.000000000   0.500000000   3.298956976
> Pt       0.500000000   0.500000000   3.810364151
> Pt       0.000000000   0.000000000   3.819965483
> Pt       0.500000000   0.000000000   4.332138351
> Pt       0.000000000   0.500000000   4.332138351
> Pt       0.500000000   0.500000000   4.850766432
> Pt       0.000000000   0.000000000   4.844433414
> Pt       0.500000000   0.000000000   5.360902198
> Pt       0.000000000   0.500000000   5.360902198
> Pt       0.500000000   0.500000000   5.860968442
> Pt       0.000000000   0.000000000   5.865188929
> K_POINTS {automatic}
>  6 6 1 1 1 0
>
>
> the pseudopotentials used are the ones in
>
> http://www.pwscf.org/pseudo.htm
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>   




From giannozz at nest.sns.it  Tue Jul 11 16:23:26 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 11 Jul 2006 16:23:26 +0200
Subject: [Pw_forum] reporting a possible compilation problem
In-Reply-To: <46b5b8980607110624u412c8897ga999ee8736eb71b6@mail.gmail.com>
References: <46b5b8980607110249k7cf65be7i9db756eacfc9b169@mail.gmail.com> <200607111447.54004.giannozz@nest.sns.it> <46b5b8980607110624u412c8897ga999ee8736eb71b6@mail.gmail.com>
Message-ID: <200607111623.26650.giannozz@nest.sns.it>

On Tuesday 11 July 2006 15:24, Francesco Iori wrote:

> i tried your suggestion but i get the same error message.

you need to run 'make install' in iotk/ after a change to *.spp
files

> > NB: it doesn't work with option '-i8' of g95
>
> i know it sounds a little bit dense but  is this an option switched
> on by default that i have to switch off or something that i simply 
> have to avoid?

I guess the latter, but I don't really know. The anser
shoud be in the g95 manual

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From akohlmey at cmm.upenn.edu  Tue Jul 11 16:28:58 2006
From: akohlmey at cmm.upenn.edu (Axel Kohlmeyer)
Date: Tue, 11 Jul 2006 10:28:58 -0400
Subject: [Pw_forum] reporting a possible compilation problem
In-Reply-To: <200607111623.26650.giannozz@nest.sns.it>
References: <46b5b8980607110249k7cf65be7i9db756eacfc9b169@mail.gmail.com>
	 <200607111447.54004.giannozz@nest.sns.it>
	 <46b5b8980607110624u412c8897ga999ee8736eb71b6@mail.gmail.com>
	 <200607111623.26650.giannozz@nest.sns.it>
Message-ID: <7b6913e90607110728n5a56f9d4gef734704fdb374ca@mail.gmail.com>

On 7/11/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:

> > i know it sounds a little bit dense but  is this an option switched
> > on by default that i have to switch off or something that i simply
> > have to avoid?

there should be a flag '-i4', but i'd generally recommend not
to use the 64-bit integer binary at all. many legacy fortran codes
_assume_ integer to be integer*4!

but the major issue is, that for the time being, there seems
little performance reason to use 64-bit integers in numerically
intensive codes, _especially_ on x86_64 where 32-bit integers
are as efficient and don't waste as much memory.
64-bit integers mostly matter for encryption/decryption and
systems with insanely large numbers of items...

ciao,
   axel.
>
> I guess the latter, but I don't really know. The anser
> shoud be in the g95 manual
>
> Paolo
> --
> Paolo Giannozzi             Phone:   +39/050-509876
> DEMOCRITOS and SNS          Fax:     +39/050-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From francesco.iori at gmail.com  Tue Jul 11 17:23:58 2006
From: francesco.iori at gmail.com (Francesco Iori)
Date: Tue, 11 Jul 2006 17:23:58 +0200
Subject: [Pw_forum] reporting a possible compilation problem
In-Reply-To: <7b6913e90607110728n5a56f9d4gef734704fdb374ca@mail.gmail.com>
References: <46b5b8980607110249k7cf65be7i9db756eacfc9b169@mail.gmail.com>
	 <200607111447.54004.giannozz@nest.sns.it>
	 <46b5b8980607110624u412c8897ga999ee8736eb71b6@mail.gmail.com>
	 <200607111623.26650.giannozz@nest.sns.it>
	 <7b6913e90607110728n5a56f9d4gef734704fdb374ca@mail.gmail.com>
Message-ID: <46b5b8980607110823u666ba408v23c3eb1e4c048eed@mail.gmail.com>

Thanks  for the helpful suggestions!
Francesco


From degironc at sissa.it  Wed Jul 12 08:24:26 2006
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 12 Jul 2006 08:24:26 +0200
Subject: [Pw_forum] same Problem with BFGS
In-Reply-To: <50803.70.144.74.61.1152618543.squirrel@webmail.ncsu.edu>
References: <50803.70.144.74.61.1152618543.squirrel@webmail.ncsu.edu>
Message-ID: <1152685466.44b4959ad2ff0@webmail.sissa.it>

your scf convergence threshold (10^-4) looks very lousy to me.
In particular it's larger than the required energy convergence 
in the bfgs relaxation (10^-5) !!
Lousy self consitency affects the quality of the computed forces ... 
indeed the "scf correction" is larger that the force itself.

stefano 

Quoting mnunez at ncsu.edu:

> 
> I am getting the same bfgs error posted before:
> -
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from bfgs : error #         1
>      bfgs history already reset at previous step
> 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> stopping ...
> --------------------
> the bfgs algorithm seems to get stucked.
> the total forces along the minimization  before it stops are:
> 
>      Total force =     0.002868     Total SCF correction =     0.034876
>      Total force =     0.042610     Total SCF correction =     0.039637
>      Total force =     0.008934     Total SCF correction =     0.029486
>      Total force =     0.003953     Total SCF correction =     0.016921
>      Total force =     0.012592     Total SCF correction =     0.010567
>      Total force =     0.004110     Total SCF correction =     0.009995
>      Total force =     0.001633     Total SCF correction =     0.012211
>      Total force =     0.001412     Total SCF correction =     0.019146
>      Total force =     0.001607     Total SCF correction =     0.021538
>      Total force =     0.001555     Total SCF correction =     0.012259
>      Total force =     0.001361     Total SCF correction =     0.012868
>      Total force =     0.001432     Total SCF correction =     0.013882
>      Total force =     0.001343     Total SCF correction =     0.011201
>      Total force =     0.001422     Total SCF correction =     0.013635
>      Total force =     0.001369     Total SCF correction =     0.005947
>      Total force =     0.001317     Total SCF correction =     0.011391
>      Total force =     0.001485     Total SCF correction =     0.006279
>      Total force =     0.001351     Total SCF correction =     0.014118
>      Total force =     0.001475     Total SCF correction =     0.011927
> 
> the input file
> &control
>     calculation = "relax",
>     title='scf BaOPtAl big slab 1 001'
>     restart_mode="from_scratch",
>     prefix="BaOPtAlSlabMeth",
>     pseudo_dir ="/spin/home/mnunez/pwcheetah/pseudo/",
>     outdir="/tmp/work/mnunez/BaOPtAlSlabMethod/",
>     forc_conv_thr = 1.0d-4
>     etot_conv_thr = 1.0d-5
>     tstress = .true.,
>     tprnfor = .true.
>  /
>  &system
>     ibrav = 6,
>     celldm(1) =7.297,
>     celldm(3) = 16.9397,
>     nat = 42,
>     ntyp = 4,
>     nbnd=230,
>     ecutwfc =35,
>     ecutrho=245,
>     occupations ='smearing',
>     smearing='gaussian',
>     degauss=0.008
>  / &electrons
>     mixing_mode= 'local-TF'
>     diagonalization= 'cg'
>     mixing_beta = 0.3,
>     mixing_ndim = 11,
>     conv_thr =  1.0d-4
>  /
>  &ions
>     upscale=11
>  /
> ATOMIC_SPECIES
> O 15.9994  O.pz-rrkjus.UPF
> Ba 137.327 Ba.vdb.UPF
> Pt 195.078  Pt.pz-rrkjus.UPF
> Al 26.981538  Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Pt       0.500000000   0.500000000  -5.843889151
> Pt       0.000000000   0.000000000  -5.841443397
> Pt       0.500000000   0.000000000  -5.341181221
> Pt       0.000000000   0.500000000  -5.341181221
> Pt       0.500000000   0.500000000  -4.831963549
> Pt       0.000000000   0.000000000  -4.829809502
> Pt       0.500000000   0.000000000  -4.316032074
> Pt       0.000000000   0.500000000  -4.316032074
> Pt       0.500000000   0.500000000  -3.800183390
> Pt       0.000000000   0.000000000  -3.799129595
> Pt       0.500000000   0.000000000  -3.250938002
> Pt       0.000000000   0.500000000  -3.250938002
> Al       0.500000000   0.500000000  -2.892741738
> Al       0.000000000   0.000000000  -2.774954863
> Ba       0.500000000   0.500000000  -2.105588663
> O        0.000000000   0.000000000  -2.318966082
> Ba       0.000000000   0.000000000  -1.375247423
> O        0.500000000   0.500000000  -1.434073949
> Ba       0.500000000   0.500000000  -0.681716547
> O        0.000000000   0.000000000  -0.728523986
> Ba       0.000000000   0.000000000   0.025502608
> O        0.500000000   0.500000000  -0.009862356
> Ba       0.500000000   0.500000000   0.726855678
> O        0.000000000   0.000000000   0.705024595
> Ba       0.000000000   0.000000000   1.435097711
> O        0.500000000   0.500000000   1.393104543
> Ba       0.500000000   0.500000000   2.115982686
> O        0.000000000   0.000000000   2.118086625
> Pt       0.500000000   0.500000000   2.836917653
> Pt       0.000000000   0.000000000   2.696183926
> Pt       0.500000000   0.000000000   3.298956976
> Pt       0.000000000   0.500000000   3.298956976
> Pt       0.500000000   0.500000000   3.810364151
> Pt       0.000000000   0.000000000   3.819965483
> Pt       0.500000000   0.000000000   4.332138351
> Pt       0.000000000   0.500000000   4.332138351
> Pt       0.500000000   0.500000000   4.850766432
> Pt       0.000000000   0.000000000   4.844433414
> Pt       0.500000000   0.000000000   5.360902198
> Pt       0.000000000   0.500000000   5.360902198
> Pt       0.500000000   0.500000000   5.860968442
> Pt       0.000000000   0.000000000   5.865188929
> K_POINTS {automatic}
>  6 6 1 1 1 0
> 
> 
> the pseudopotentials used are the ones in
> 
> http://www.pwscf.org/pseudo.htm
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 




----------------------------------------------------------------
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From alain.allouche at up.univ-mrs.fr  Wed Jul 12 09:00:48 2006
From: alain.allouche at up.univ-mrs.fr (Alain Allouche)
Date: Wed, 12 Jul 2006 09:00:48 +0200
Subject: [Pw_forum] projwfc.x
Message-ID: <25841C0C-1174-11DB-87A7-003065D74334@up.univ-mrs.fr>

Dear all,

Running PROJWFC I often get the message:
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
%%%%%%
      from davcio : error #        10
      i/o error in davcio
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
%%%%%%

although the pw.x step worked allright, what is the problem ?
Thanks a lot



From giannozz at nest.sns.it  Wed Jul 12 16:25:15 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 12 Jul 2006 16:25:15 +0200
Subject: [Pw_forum] projwfc.x
In-Reply-To: <25841C0C-1174-11DB-87A7-003065D74334@up.univ-mrs.fr>
References: <25841C0C-1174-11DB-87A7-003065D74334@up.univ-mrs.fr>
Message-ID: <200607121625.15220.giannozz@nest.sns.it>

On Wednesday 12 July 2006 09:00, Alain Allouche wrote:

> Running PROJWFC I often get the message: 

>       from davcio : error #        10
>       i/o error in davcio

> although the pw.x step worked allright, what is the problem ?

it depends. The above error means that the code could not read
some data files, presumably because their format was not what
was expected. In order to find out why, one needs to know 
exactly under which (reproducible) circumstances this happens.

P.
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Wed Jul 12 16:36:49 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 12 Jul 2006 16:36:49 +0200
Subject: [Pw_forum] about phonon calculation
In-Reply-To: <BAY124-F32E5B0992040E59591DC60AA680@phx.gbl>
References: <BAY124-F32E5B0992040E59591DC60AA680@phx.gbl>
Message-ID: <200607121636.49789.giannozz@nest.sns.it>

On Tuesday 11 July 2006 10:59, Ezad Shojaee wrote:

> i have made a phonon calculation with a small grid (221)  [...]
> when i  want to calculate the IFC's in the real space with q2r.x ,
> there is no dielectric tensor 

this is normal, if you do not explicitly require its calculation
by ph.x (epsil=.true.)

> & i have this error too : 

>    from init : error #         1
>      q not allowed

there is a mismatch between what the q2r.x code thinks 
q-points should be, and what you provided. It is sufficient
that a coordinate differs by 10^-5 from what it should be
to get this error. Please check what you used as q-points

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Wed Jul 12 17:08:33 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 12 Jul 2006 17:08:33 +0200
Subject: [Pw_forum] Problems with PH.X in QE-31
In-Reply-To: <1152584951.44b30cf7e4539@webmail.mail.gatech.edu>
References: <1152584951.44b30cf7e4539@webmail.mail.gatech.edu>
Message-ID: <200607121708.33467.giannozz@nest.sns.it>

On Tuesday 11 July 2006 04:29, Sigifredo Sanchez-Carrera wrote:

> I compiled espresso-3.1 using an intel fortran compiler (IFC) on a 
> machine that has intel xeon processors. I had no problem with pw.x 
> using MPI for parallel use, but whe I try to use the ph.x program 
> after a few seconds the following error message appears:

> Timeout alarm signaled

it looks like  a compiler problem or a problem with MPI libraries
or the interactions of the two. Your system administrator might be
able to understand where the code stops and why. You might try
a different compiler version and/or different MPI libraries

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From timtro at gmail.com  Wed Jul 12 18:13:44 2006
From: timtro at gmail.com (Tim Teatro)
Date: Wed, 12 Jul 2006 12:13:44 -0400
Subject: [Pw_forum] Input file for cp.x system of C(111)2x1: diagonalization failed
Message-ID: <560bcca0607120912s70eff8f7p8ba9b4b984e1f68a@mail.gmail.com>

Hello all.

Thank you in advance for your time.

I have been trying to get a C or Si (111) 2x1 surface to work in cp
for some time. I am using a small cluster, Intel processors (Itanium
32bit I think), IFC 9.0 with MKL. The version of cp.x I am working
with is from ESPRESSO 3.1.1, although I have had the same problems
with 3.1.

I started with a simple 8 atom bulk, which seems to work. Here is the
input file for reference:

 &control
   title='Carbon bulk'
   calculation='cp',
   restart_mode='restart',
   ndr = 51,
   ndw = 51,
   nstep = 2000,
   iprint = 10,
   isave = 100,
   tstress = .true.,
   tprnfor = .true.,
   dt      = 5.0d0,
   etot_conv_thr = 1.d-9,
   ekin_conv_thr = 1.d-4,
   prefix='diamond'
   pseudo_dir = '/home/tteatro/pseudo/',
   outdir='/home/tteatro/tmp/tmp02/',
 /
 &system
   ibrav=1, celldm(1)=6.8d0,
            celldm(2)=0.0d0,
            celldm(3)=0.0d0,
   nat=8, ntyp=1,
   nelec=32,
   nbnd=16,
   ecutwfc = 30.0d0,
   nr1b=10, nr2b=10, nr3b=10,
   xc_type = 'BLYP'
 /
 &electrons
   emass = 400.d0,
   emass_cutoff = 2.5d0,
   electron_dynamics = 'verlet',
   !electron_velocities='zero'
 /
&ions
   ion_dynamics='verlet',
   !ion_velocities='zero',
   ion_temperature='nose',
   fnosep = 32.d0,
   tempw = 300.0
 /
ATOMIC_SPECIES
 C  12.01  C.blyp-mt.UPF
ATOMIC_POSITIONS (alat)
C        0.000000000   0.000000000   0.000000000   1 1 1
C        0.250000000   0.250000000   0.250000000   1 1 1
C        0.500000000   0.500000000   0.000000000   1 1 1
C        0.750000000   0.750000000   0.250000000   1 1 1
C        0.500000000   0.000000000   0.500000000   1 1 1
C        0.250000000   0.750000000   0.750000000   1 1 1
C        0.000000000   0.500000000   0.500000000   1 1 1
C        0.750000000   0.250000000   0.750000000   1 1 1

I then changed only the geometry of the system to a 24 atom surface,
and got the following error:
   ....
  from rhoofr: total integrated electronic density
  in g-space =   96.000000   in r-space =  96.000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    from  dspev_drv  : error #        47
     diagonalization failed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

    stopping ...
p0_12001:  p4_error: : 0


Here is a listing of the input file, but you should note that the
below file has additional changes beyond those of geom try. This is
because I tried changing various things, such as ibrav 8 to ibrav 14,
using, a different PP, etc.

 &control
   title='C(111)2x1 Surface'
   calculation='cp',
   restart_mode='from_scratch',
   ndr = 51,
   ndw = 51,
   nstep = 2000,
   iprint = 10,
   isave = 100,
   tstress = .true.,
   tprnfor = .true.,
   dt      = 5.0d0,
   etot_conv_thr = 1.d-9,
   ekin_conv_thr = 1.d-4,
   prefix='diamond'
   pseudo_dir = '/home/tteatro/pseudo/',
   outdir='/home/tteatro/tmp/tmp02/',
 /
 &system
   ibrav=8,  celldm(1)=8.206000,
             celldm(2)=0.577334,
             celldm(3)=3.955935,
             celldm(4)=0.000000,
             celldm(5)=0.000000,
             celldm(6)=0.000000,
   nat=24, ntyp=1,
   nelec=96,
   nbnd=48,
   ecutwfc = 30.0d0,
 /
 &electrons
   !emass = 400.d0,
   !emass_cutoff = 2.5d0,
   electron_dynamics = 'sd',
 /
&ions
   ion_dynamics='none',
 /
ATOMIC_SPECIES
 C  12.01  C.pz-vbc.UPF
ATOMIC_POSITIONS (bohr)
C  7.018601    0.000  -10.447049
C  10.90506    2.368   -9.140353
C  4.417184    0.000   -9.152089
C  8.309887    2.368  -10.439228
C  5.420461    0.000   -6.303335
C  9.779700    2.368   -6.256876
C  2.790815    0.000   -5.174785
C  6.887945    2.368   -5.488460
C  2.741055    0.000   -2.368432
C  6.855368    2.368   -2.463769
C  0.000000    0.000   -1.457720
C  4.103080    2.368   -1.457720
C  0.000000    0.000    1.457720
C  4.103080    2.368    1.457720
C  -2.741055   0.000    2.368432
C  1.350792    2.368    2.463769
C  -2.790815   0.000    5.174785
C  1.318215    2.368    5.488460
C  -5.420461   0.000    6.303335
C  -1.573540   2.368    6.256876
C  -4.417184   0.000    9.152089
C  -0.103727   2.368   10.439228
C  -7.018601   0.000   10.447049
C  -2.698906   2.368    9.140353

I would think that the geometry is bad, except that these coordinates
have worked in both fhi98 AND pw.x!

Here is an input example for pw.x (which works)

 &control
   calculation='md',
   restart_mode='from_scratch',
   pseudo_dir = '/home/timtro/espresso-3.1/pseudo/',
   outdir='/scratch/timtro/tmp/tmp02/',
   dt=10,
   nstep=15000,
   isave=10,
   disk_io='high'
 /
 &system
   ibrav=8, celldm(1)=8.206000,
            celldm(2)=0.577334,
            celldm(3)=3.955935,
   nat=24, ntyp=1,
   ecutwfc = 30.0d0
 /
 &electrons
   emass=700.0d0,
   electron_dynamics='verlet',
   conv_thr =  1.0d-8,
   mixing_beta = 0.5
 /
 &ions
   ion_dynamics='verlet',
 /
ATOMIC_SPECIES
 C  12.01  C.pz-vbc.UPF
ATOMIC_POSITIONS (bohr)
C     7.018601    0.000  -10.447049
C    10.905066    2.368   -9.140353
C     4.417184    0.000   -9.152089
C     8.309887    2.368  -10.439228
C     5.420461    0.000   -6.303335
C     9.779700    2.368   -6.256876
C     2.790815    0.000   -5.174785
C     6.887945    2.368   -5.488460
C     2.741055    0.000   -2.368432
C     6.855368    2.368   -2.463769
C     0.000000    0.000   -1.457720
C     4.103080    2.368   -1.457720
C     0.000000    0.000    1.457720
C     4.103080    2.368    1.457720
C    -2.741055    0.000    2.368432
C     1.350792    2.368    2.463769
C    -2.790815    0.000    5.174785
C     1.318215    2.368    5.488460
C    -5.420461    0.000    6.303335
C    -1.573540    2.368    6.256876
C    -4.417184    0.000    9.152089
C    -0.103727    2.368   10.439228
C    -7.018601    0.000   10.447049
C    -2.698906    2.368    9.140353
K_POINTS
 2
  .125000   .484375   .000000  1
  .375000   .484375   .000000  1


Can anyone see what I am doing wrong?

Thank you!

-- 
Timothy A.V. Teatro
University of Ontario Institute of Technology
   :: Faculty of Science
   :: timothy.teatro at uoit.ca
   :: Office: UA 4130
   :: 905.721.3111x2387
e. timtro at gmail.com
h. 905.579.9248   c. 905.442.9248


From tsli at ucdavis.edu  Wed Jul 12 21:49:02 2006
From: tsli at ucdavis.edu (Tianshu Li)
Date: Wed, 12 Jul 2006 12:49:02 -0700
Subject: [Pw_forum] Plot |psi|^2 for an arbitary k point
Message-ID: <44B5522D.6060508@ucdavis.edu>

Dear PWSCF users and developers:

In running post-processing pp.x, I got an error message  "    from 
local_dos : error #         1
     k must be zero" when calculating |psi|^2 for a non-zero K point. 
I've searched the code "local_dos.F90" and find that the non-zero K 
point does not seem to be allowed. Since there is a "kpoint" keyword in 
the input list, I just wonder if the non-zero K point wavefunction 
visualization has not been implemented yet. Thanks

Tianshu Li



From dalcorso at sissa.it  Thu Jul 13 09:01:26 2006
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Thu, 13 Jul 2006 09:01:26 +0200
Subject: [Pw_forum] Plot |psi|^2 for an arbitary k point
In-Reply-To: <44B5522D.6060508@ucdavis.edu>
References: <44B5522D.6060508@ucdavis.edu>
Message-ID: <1152774087.4010.1.camel@dhpc-5-50.sissa.it>

On Wed, 2006-07-12 at 12:49 -0700, Tianshu Li wrote:
> Dear PWSCF users and developers:
> 
> In running post-processing pp.x, I got an error message  "    from 
> local_dos : error #         1
>      k must be zero" when calculating |psi|^2 for a non-zero K point. 
> I've searched the code "local_dos.F90" and find that the non-zero K 
> point does not seem to be allowed. Since there is a "kpoint" keyword in 
> the input list, I just wonder if the non-zero K point wavefunction 
> visualization has not been implemented yet. Thanks
> 
You are using lsign=.true.. This option is implemented only at the
gamma point. 


Andrea


> Tianshu Li
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From jrfsousa at teor.fis.uc.pt  Thu Jul 13 12:38:03 2006
From: jrfsousa at teor.fis.uc.pt (=?ISO-8859-1?Q?Jos=E9?= Rui Faustino de Sousa)
Date: Thu, 13 Jul 2006 11:38:03 +0100
Subject: [Pw_forum] Where to find old format pseudopotential files?
Message-ID: <1152787083.11340.8.camel@hopper.fisica>

Hi!

Where to find old format pseudopotential files?

Some documentation would be nice too... Corrections to
<http://www.tddft.org/programs/octopus/wiki/index.php/Developers_Manual:Pp_reference#PWscf> would be very welcome.

I have tried the PWscf website, under older version downloads the links
are there, but all the links (at least all that I have tried) to
www.sissa.it seem to be dead.

Versions prior to 1.2.* seem to be unavailable too.

Just as a suggestion it would be nice if there was ftp access to the
pseudopotential files or a compressed file containing the lot.

Thank you very much.

Best regards
Jos? Rui





From scandolo at ictp.it  Thu Jul 13 13:37:47 2006
From: scandolo at ictp.it (Scandolo Sandro)
Date: Thu, 13 Jul 2006 13:37:47 +0200 (CEST)
Subject: [Pw_forum] calculating the stress tensor
In-Reply-To: <6ac064b60607101018q6dbf8148j95009e109ba60f41@mail.gmail.com>
References: <6ac064b60607101018q6dbf8148j95009e109ba60f41@mail.gmail.com>
Message-ID: <58695.203.200.55.101.1152790667.squirrel@webmail3.ictp.trieste.it>

A number of useful formulae can be found in Paolo Focher's thesis (1994)
(dowloadable from http://www.sissa.it/cm/phd.php ), as well as in a
subsequent publication:

Paolo Focher and Guido L. Chiarotti
Ab-initio Molecular Dynamics simulations of structural phase transitions
in ``Progress in Computational Physics of Matter'', eds. L. Reatto and F.
Manghi, p. 1-42, World Scientific, Singapore, (1995).

(I can fax you the relevant pages of the latter when I'm back to Trieste,
late August).

Best regards,
Sandro


> Hi,
>
> I and another post-doc are working on implementing a non-local
> functional into PWSCF. It is of the general form:
> E_xc[n(r)] = \int dr dr' n(r) phi(r,r') n(r')
>
> where n(r) and phi(r,r') are the charge density and a kernel,
> respectively.
>
> Forces require calculating V_xc which is analytically complicated, but
> has already been done. The next quantity that we want to compute is
> the stress tensor.
>
> Does any happen to have any notes on calculating the stress tensor in
> a PW basis set?
>
> I looked at the original paper on calculating the stress:
>
> O. H. Nielsen and R. M. Martin, Phys. Rev. Lett. 50, 697 (1983).
>
> Eqn. 3 contains the V_xc (mu_xc in their notation) and it also
> contains epsilon_xc which is the exchange-correlation energy per
> particle which cannot be easily written down in a closed analytic form
> for a non-local functional (I think). Otherwise, I don't see any
> higher derivatives of E_xc in the the expression for the stress.
>
> Does anyone have any useful references?
>
> Thanks,
> --
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>




From jess.kondor at gmail.com  Sat Jul 15 01:40:34 2006
From: jess.kondor at gmail.com (Jess Kondor)
Date: Fri, 14 Jul 2006 18:40:34 -0500
Subject: [Pw_forum] compiling error using __FFTMKL8 flag
Message-ID: <9d7293e10607141640j5c089950j5ee28e8989c2dcf2@mail.gmail.com>

Dear Developers,

 I tried to test FFT from MKL 8.1, but the compilation was unsuccessfull
(intel xeon em64t cluster, intel compilers 8.1, MKL8.1):

mpif90.i -O2 -assume byterecl -w -tpp7 -xP -axP -unroll  -nomodule -fpp
-D__LINUX64 -D__INTEL -D__FFTMKL8  -D__MPI -D__PARA -I../include
-I/home/jess/lib/cmkl/81/include -I. -I../Modules -I../PW -I../PH
-I../iotk/src -I../CPV -c fft_scalar.f90
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 291: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST]
        FUNCTION dfti_compute_forward_c(DFTI_Desc, a_tst)
---------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 300: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST]
        FUNCTION dfti_compute_forward_z(DFTI_Desc, a_tst)
---------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 309: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_forward_c_out(DFTI_Desc, a_tst, a_tst_out)
--------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 319: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_forward_z_out(DFTI_Desc, a_tst, a_tst_out)
--------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 329: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST]
        FUNCTION dfti_compute_forward_s(DFTI_Desc, a_tst)
---------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 338: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST]
        FUNCTION dfti_compute_forward_d(DFTI_Desc, a_tst)
---------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 347: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_forward_s_out(DFTI_Desc, a_tst, a_tst_out)
--------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 357: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_forward_sc_out(DFTI_Desc, a_tst, a_tst_out)
---------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 367: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_forward_d_out(DFTI_Desc, a_tst, a_tst_out)
--------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 377: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_forward_dz_out(DFTI_Desc, a_tst, a_tst_out)
---------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 390: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST]
        FUNCTION dfti_compute_backward_c(DFTI_Desc , a_tst)
-----------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 399: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST]
        FUNCTION dfti_compute_backward_z(DFTI_Desc , a_tst)
-----------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 408: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_backward_c_out(DFTI_Desc , a_tst, a_tst_out)
----------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 418: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_backward_z_out(DFTI_Desc , a_tst, a_tst_out)
----------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 428: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST]
        FUNCTION dfti_compute_backward_s(DFTI_Desc , a_tst)
-----------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 437: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST]
        FUNCTION dfti_compute_backward_d(DFTI_Desc , a_tst)
-----------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 446: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_backward_s_out(DFTI_Desc , a_tst, a_tst_out)
----------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 456: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_backward_cs_out(DFTI_Desc , a_tst, a_tst_out)
-----------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 466: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_backward_d_out(DFTI_Desc , a_tst, a_tst_out)
----------------------------------------------------------------^
fortcom: Error: /home/jess/lib/cmkl/81/include/mkl_dfti.f90, line 476: The
INTENT(OUT) or INTENT(INOUT) attribute is not allowed for arguments received
by value.   [A_TST_OUT]
        FUNCTION dfti_compute_backward_zd_out(DFTI_Desc , a_tst, a_tst_out)
-----------------------------------------------------------------^
fortcom: Error: fft_scalar.f90, line 203: The INTENT(OUT) or INTENT(INOUT)
attribute is not allowed for arguments received by value.   [A_TST]
       FUNCTION dfti_compute_forward_z(DFTI_Desc, a_tst)
--------------------------------------------------^
fortcom: Error: fft_scalar.f90, line 212: The INTENT(OUT) or INTENT(INOUT)
attribute is not allowed for arguments received by value.   [A_TST_OUT]
       FUNCTION dfti_compute_forward_z_out(DFTI_Desc, a_tst, a_tst_out)
-------------------------------------------------------------^
fortcom: Error: fft_scalar.f90, line 238: The INTENT(OUT) or INTENT(INOUT)
attribute is not allowed for arguments received by value.   [A_TST]
       FUNCTION dfti_compute_backward_z(DFTI_Desc , a_tst)
----------------------------------------------------^
fortcom: Error: fft_scalar.f90, line 247: The INTENT(OUT) or INTENT(INOUT)
attribute is not allowed for arguments received by value.   [A_TST_OUT]
       FUNCTION dfti_compute_backward_z_out(DFTI_Desc , a_tst, a_tst_out)
---------------------------------------------------------------^
fortcom: Error: fft_scalar.f90, line 275: Error in opening the Library
module file.   [DFTI_WRAPPER]       use DFTI_WRAPPER
-----------^
fortcom: Error: fft_scalar.f90, line 503: This name does not have a type,
and must have an explicit type.   [DFTIFREEDESCRIPTOR]
         Status =  DftiFreeDescriptor(Desc_Handle(icurrent))
-------------------^
fortcom: Error: fft_scalar.f90, line 509: This name does not have a type,
and must have an explicit type.   [DFTICREATEDESCRIPTOR]
       Status = DftiCreateDescriptor(Desc_Handle(icurrent) , &
----------------^
fortcom: Error: fft_scalar.f90, line 518: This name does not have a type,
and must have an explicit type.   [DFTISETVALUE]
       Status =
DftiSetValue(Desc_Handle(icurrent),DFTI_INPUT_STRIDES,StrideArray)
-----------------^
fortcom: Error: fft_scalar.f90, line 530: This name does not have a type,
and must have an explicit type.   [DFTICOMMITDESCRIPTOR]
       Status = DftiCommitDescriptor(Desc_Handle(icurrent))
----------------^
fortcom: Error: fft_scalar.f90, line 625: This name does not have a type,
and must have an explicit type.   [DFTICOMPUTEFORWARD]
        Status =  DftiComputeForWard(Desc_Handle(ip), c , cout)
------------------^
fortcom: Severe: Too many errors, exiting
compilation aborted for fft_scalar.f90 (code 1)
make: *** [fft_scalar.o] Error 1

  Is it fixed yet?

J.
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From ezadshojaee at hotmail.com  Sat Jul 15 10:14:10 2006
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Sat, 15 Jul 2006 08:14:10 +0000
Subject: [Pw_forum] about phonon calculation
Message-ID: <BAY124-F650449102AD4DF6AADE54AA6C0@phx.gbl>

>there is a mismatch between what the q2r.x code thinks q-points should be, 
>and what you provided. It is sufficient
>that a coordinate differs by 10^-5 from what it should be
>to get this error. Please check what you used as q-points

>Paolo

thanks for your note
i want to know how should i choose the q-points grid in the phonon 
calculation , not to have this problem ?

_________________________________________________________________
Don't just search. Find. Check out the new MSN Search! 
http://search.msn.com/



From katalin.gaal-nagy at physik.uni-regensburg.de  Sun Jul 16 15:25:56 2006
From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy)
Date: Sun, 16 Jul 2006 15:25:56 +0200 (CEST)
Subject: [Pw_forum] q not allowed
Message-ID: <Pine.LNX.4.62.0607161455560.20313@pcph100.physik.uni-regensburg.de>

Dear all,

I am presently working on some phonon calculations for silicon in an 
two-atomic orthorhombic cell and I got an error message from the q2r:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from init : error #         1
      q not allowed

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I have to admit that I was not working with the "ESPRESSO" for quite a 
while (mayby I overlook something ...), and I just need some hints where 
to start with the search for the error.

Time ago (a long time ago...), I did some phonons on a 4x4x4 grid (at that 
time with the pw.1.2.0) and now I would like to extend this to a 4x4x8 
grid by calculating the "missing" q points for that grid. I succeded to 
receive the dynamical matrices for the missing q points from calculations 
I did on CINECA with the espresso-3.0 version.

The first use of q2r yields an error due to the masses (last two digits 
...) which I solved already.

Now my questions are:
1) Is there anything essential which I could have overlooked?
2) Is there a problem due to the use of different versions of ESPRESSO?
    Maybe some change related to symmetry operations?
    Or a bug in the "old" version I use for the q2r which is solved now?
3) Besides installing the new espresso and looking through q2r.f90, is
    there anything else which I could do?

Thanks in advance,
Katalin






From zxf8881 at hotmail.com  Mon Jul 17 09:04:07 2006
From: zxf8881 at hotmail.com (zhou xiangfeng)
Date: Mon, 17 Jul 2006 07:04:07 +0000
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #1059 - 1 msg
In-Reply-To: <20060717053724.13733.62850.Mailman@democritos.sissa.it>
Message-ID: <BAY113-F101F229F07E83DF8D148BEA2620@phx.gbl>

An HTML attachment was scrubbed...
URL: /pipermail/attachments/20060717/c1043af7/attachment.htm 

From katalin.gaal-nagy at physik.uni-regensburg.de  Mon Jul 17 09:48:26 2006
From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy)
Date: Mon, 17 Jul 2006 09:48:26 +0200 (CEST)
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #1059 - 1 msg
In-Reply-To: <BAY113-F101F229F07E83DF8D148BEA2620@phx.gbl>
References: <BAY113-F101F229F07E83DF8D148BEA2620@phx.gbl>
Message-ID: <Pine.LNX.4.62.0607170940280.25495@pcph100.physik.uni-regensburg.de>

Good morning!

> 
> It was said to resolve this problem by using the proceeding of kpoints.x.
>

Since the kpoints produced by pw.x and kpoints.x should be equal or at 
least equivalent, I don't think that the problem is there, but I will 
check it this evening.

Thanks for the hint!

Katalin


> >
> >Today's Topics:
> >
> >????1. q not allowed (Katalin Gaal-Nagy)
> >
> >--__--__--
> >
> >Message: 1
> >Date: Sun, 16 Jul 2006 15:25:56 +0200 (CEST)
> >From: Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de>
> >To: pw_forum at pwscf.org
> >Subject: [Pw_forum] q not allowed
> >Reply-To: pw_forum at pwscf.org
> >
> >Dear all,
> >
> >I am presently working on some phonon calculations for silicon in an
> >two-atomic orthorhombic cell and I got an error message from the q2r:
> >
> >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >?????? from init : error #???????? 1
> >?????? q not allowed
> >
> >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >I have to admit that I was not working with the "ESPRESSO" for quite a
> >while (mayby I overlook something ...), and I just need some hints where
> >to start with the search for the error.
> >
> >Time ago (a long time ago...), I did some phonons on a 4x4x4 grid (at that
> >time with the pw.1.2.0) and now I would like to extend this to a 4x4x8
> >grid by calculating the "missing" q points for that grid. I succeded to
> >receive the dynamical matrices for the missing q points from calculations
> >I did on CINECA with the espresso-3.0 version.
> >
> >The first use of q2r yields an error due to the masses (last two digits
> >...) which I solved already.
> >
> >Now my questions are:
> >1) Is there anything essential which I could have overlooked?
> >2) Is there a problem due to the use of different versions of ESPRESSO?
> >???? Maybe some change related to symmetry operations?
> >???? Or a bug in the "old" version I use for the q2r which is solved now?
> >3) Besides installing the new espresso and looking through q2r.f90, is
> >???? there anything else which I could do?
> >
> >Thanks in advance,
> >Katalin
> >
> >

From lukethulin at netscape.net  Mon Jul 17 14:20:48 2006
From: lukethulin at netscape.net (Luke Thulin)
Date: Mon, 17 Jul 2006 08:20:48 -0400
Subject: [Pw_forum] Strain Modeling
Message-ID: <44BB80A0.3040202@netscape.net>

Hello everyone,

I am trying to model the effect of strain on the band structure.  Is it 
acceptable/realistic to:

1) Model the band structure in the equilibrium state
2) Expand or contract the lattice constant and all the atoms within the 
unit cell proportionately
3) Do a structural relaxation calculation of the strained system
4) Band structure calculation based on the results of the structural 
relaxation

Or is there a better or more standard way of doing this?

Thanks,
Luke


From cesards at msi.umn.edu  Mon Jul 17 22:47:03 2006
From: cesards at msi.umn.edu (cesards at msi.umn.edu)
Date: Mon, 17 Jul 2006 15:47:03 -0500 (CDT)
Subject: [Pw_forum] Re: q not allowed (Katalin Gaal-Nagy)
In-Reply-To: <20060717053724.13733.62850.Mailman@democritos.sissa.it>
References: <20060717053724.13733.62850.Mailman@democritos.sissa.it>
Message-ID: <57105.128.101.191.226.1153169223.squirrel@www.msi.umn.edu>

A common cause for this problem is defining q-points in reciprocal cell
coordinates. q-points must be defined in 2pi/a ccoordinates.

Yours,

Cesar R.S. da Silva


> Send Pw_forum mailing list submissions to
> 	pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> 	http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
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>
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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. q not allowed (Katalin Gaal-Nagy)
>
> --__--__--
>
> Message: 1
> Date: Sun, 16 Jul 2006 15:25:56 +0200 (CEST)
> From: Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] q not allowed
> Reply-To: pw_forum at pwscf.org
>
> Dear all,
>
> I am presently working on some phonon calculations for silicon in an
> two-atomic orthorhombic cell and I got an error message from the q2r:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from init : error #         1
>       q not allowed
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> I have to admit that I was not working with the "ESPRESSO" for quite a
> while (mayby I overlook something ...), and I just need some hints where
> to start with the search for the error.
>
> Time ago (a long time ago...), I did some phonons on a 4x4x4 grid (at that
> time with the pw.1.2.0) and now I would like to extend this to a 4x4x8
> grid by calculating the "missing" q points for that grid. I succeded to
> receive the dynamical matrices for the missing q points from calculations
> I did on CINECA with the espresso-3.0 version.
>
> The first use of q2r yields an error due to the masses (last two digits
> ...) which I solved already.
>
> Now my questions are:
> 1) Is there anything essential which I could have overlooked?
> 2) Is there a problem due to the use of different versions of ESPRESSO?
>     Maybe some change related to symmetry operations?
>     Or a bug in the "old" version I use for the q2r which is solved now?
> 3) Besides installing the new espresso and looking through q2r.f90, is
>     there anything else which I could do?
>
> Thanks in advance,
> Katalin
>
>
>
>
>
>
> --__--__--
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest
>




From eyvaz_isaev at yahoo.com  Mon Jul 17 23:39:24 2006
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 17 Jul 2006 14:39:24 -0700 (PDT)
Subject: [Pw_forum] Re: q not allowed (Katalin Gaal-Nagy)
In-Reply-To: <57105.128.101.191.226.1153169223.squirrel@www.msi.umn.edu>
Message-ID: <20060717213924.84984.qmail@web60318.mail.yahoo.com>

Hi,

Sorry interfering in, but it was explained before why
this happens. Let me remind again.

In my opinion, there is two solutions of the problem:

1) use >v3.0 where you can directly put  nq1, nq2, nq3
and everything will go smoothly:
(something like this:)
 &inputph
  tr2_ph=1.0d-14,
  prefix='C8',
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
  amass(1)=12.01,
  outdir='$TMP_DIR/',
  fildyn='C8.dyn',
 /

In this case you have to supply enough CPU time to
complete dynamical matrix calculations. Otherwise in
some clusters you will lose your temporary files and I
am not sure that an option "recover" will help in this
case. I would be happy if this one is not true. In
fact, I faced this problem.    

2) If you prefer say 2.1 version, again, it was
explained before, and the best way is to generate
q-points via pw.x (kill the job in few seconds and
look at *.scf.out file) and put them into your input
file.
In this case the \Gamma point is calculated separately
and, thus, remove the \Gamma point from the list.

Hope they are helpful.

Bests,
Eyvaz.

--- cesards at msi.umn.edu wrote:

> A common cause for this problem is defining q-points
> in reciprocal cell
> coordinates. q-points must be defined in 2pi/a
> ccoordinates.
> 
> Yours,
> 
> Cesar R.S. da Silva
> 
> 
> > Send Pw_forum mailing list submissions to
> > 	pw_forum at pwscf.org
> >
> > To subscribe or unsubscribe via the World Wide
> Web, visit
> > 
> http://www.democritos.it/mailman/listinfo/pw_forum
> > or, via email, send a message with subject or body
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> >
> > You can reach the person managing the list at
> > 	pw_forum-admin at pwscf.org
> >
> > When replying, please edit your Subject line so it
> is more specific
> > than "Re: Contents of Pw_forum digest..."
> >
> >
> > Today's Topics:
> >
> >    1. q not allowed (Katalin Gaal-Nagy)
> >
> > --__--__--
> >
> > Message: 1
> > Date: Sun, 16 Jul 2006 15:25:56 +0200 (CEST)
> > From: Katalin Gaal-Nagy
> <katalin.gaal-nagy at physik.uni-regensburg.de>
> > To: pw_forum at pwscf.org
> > Subject: [Pw_forum] q not allowed
> > Reply-To: pw_forum at pwscf.org
> >
> > Dear all,
> >
> > I am presently working on some phonon calculations
> for silicon in an
> > two-atomic orthorhombic cell and I got an error
> message from the q2r:
> >
> >
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >       from init : error #         1
> >       q not allowed
> >
> >
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > I have to admit that I was not working with the
> "ESPRESSO" for quite a
> > while (mayby I overlook something ...), and I just
> need some hints where
> > to start with the search for the error.
> >
> > Time ago (a long time ago...), I did some phonons
> on a 4x4x4 grid (at that
> > time with the pw.1.2.0) and now I would like to
> extend this to a 4x4x8
> > grid by calculating the "missing" q points for
> that grid. I succeded to
> > receive the dynamical matrices for the missing q
> points from calculations
> > I did on CINECA with the espresso-3.0 version.
> >
> > The first use of q2r yields an error due to the
> masses (last two digits
> > ...) which I solved already.
> >
> > Now my questions are:
> > 1) Is there anything essential which I could have
> overlooked?
> > 2) Is there a problem due to the use of different
> versions of ESPRESSO?
> >     Maybe some change related to symmetry
> operations?
> >     Or a bug in the "old" version I use for the
> q2r which is solved now?
> > 3) Besides installing the new espresso and looking
> through q2r.f90, is
> >     there anything else which I could do?
> >
> > Thanks in advance,
> > Katalin
> >
> >
> >
> >
> >
> >
> > --__--__--
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > End of Pw_forum Digest
> >
> 
> 
> _______________________________________________
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> 


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From lanhaiping at gmail.com  Tue Jul 18 09:02:11 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Tue, 18 Jul 2006 15:02:11 +0800
Subject: [Pw_forum] CRASH of bands.x calculation
Message-ID: <c92002fa0607180002v66d0b649w45c6cea29fd2ebfb@mail.gmail.com>

Hi, all~

  I came to crash when  performing bands.x calculation with error
information below :

 *
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from davcio : error #        10
     i/o error in davcio
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
*
 Would you please help me  ? any hints would be appreciated ~

Regards,

Hai-Ping
-------------- next part --------------
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From katalin.gaal-nagy at physik.uni-regensburg.de  Tue Jul 18 10:47:48 2006
From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy)
Date: Tue, 18 Jul 2006 10:47:48 +0200 (CEST)
Subject: [Pw_forum] Re: q not allowed (Katalin Gaal-Nagy)
In-Reply-To: <20060717213924.84984.qmail@web60318.mail.yahoo.com>
References: <20060717213924.84984.qmail@web60318.mail.yahoo.com>
Message-ID: <Pine.LNX.4.62.0607180926530.25495@pcph100.physik.uni-regensburg.de>

Dear Eyvaz,

thanks for the reply.

I know that it was explained before, and I generated the q points exactly 
in that way: Running pw.x for some minutes (the q points have the correct 
units, etc, thanks Cesar for the hint!), take the q points and put them 
to the phonon calculation. It worked well with the 4x4x4 mesh.
For the 4x4x8 mesh I did the same, compared the two grids and calculated 
just the q points which have been missing. And there the error appeared 
for some (not all) of the new q points.

For curiosity, I just removed the not-allowed q points from the files, but 
then there are some q points missing. At the moment I guess that due to 
some symmetry operation some signs of the q points are changed, or, 
translated to other IBZs, whatever, and I want to look through the q2r 
routine and print out the "reference" q points and compare them with the q 
points I have in the files with the dynamical matrices. Then I will see 
what is going on. (I still use the "old" version of the q2r).

Unfortunatly, I am not at the office for one week, but I will give a short 
report as soon as I have some news.

All the best,
Katalin


> Hi,
>
> Sorry interfering in, but it was explained before why
> this happens. Let me remind again.
>
> In my opinion, there is two solutions of the problem:
>
> 1) use >v3.0 where you can directly put  nq1, nq2, nq3
> and everything will go smoothly:
> (something like this:)
> &inputph
>  tr2_ph=1.0d-14,
>  prefix='C8',
>  ldisp=.true.,
>  nq1=4, nq2=4, nq3=4
>  amass(1)=12.01,
>  outdir='$TMP_DIR/',
>  fildyn='C8.dyn',
> /
>
> In this case you have to supply enough CPU time to
> complete dynamical matrix calculations. Otherwise in
> some clusters you will lose your temporary files and I
> am not sure that an option "recover" will help in this
> case. I would be happy if this one is not true. In
> fact, I faced this problem.
>
> 2) If you prefer say 2.1 version, again, it was
> explained before, and the best way is to generate
> q-points via pw.x (kill the job in few seconds and
> look at *.scf.out file) and put them into your input
> file.
> In this case the \Gamma point is calculated separately
> and, thus, remove the \Gamma point from the list.
>
> Hope they are helpful.
>
> Bests,
> Eyvaz.
>
> --- cesards at msi.umn.edu wrote:
>
>> A common cause for this problem is defining q-points
>> in reciprocal cell
>> coordinates. q-points must be defined in 2pi/a
>> ccoordinates.
>>
>> Yours,
>>
>> Cesar R.S. da Silva
>>
>>


From hqzhou at nju.edu.cn  Tue Jul 18 12:21:44 2006
From: hqzhou at nju.edu.cn (Huiqun Zhou)
Date: Tue, 18 Jul 2006 18:21:44 +0800
Subject: [Pw_forum] Crash when running pw.x for relaxing a structure
Message-ID: <000f01c6aa53$f8073ff0$1d00a8c0@solarflare>

Dear list-users,

I'm doing structural optimization for chromite with calcium ferrite 
structure
while changing b/a and c/a at fixed volume. But for every run with different
pair of b/a and c/a, I alway got following error ater 3-5 rounds of SCF
calculations:

......
     Writing output data file fecr2o4-cf-relax.save

     second order charge density extrapolation
rank 1 in job 170  woodcrest_32906   caused collective abort of all ranks
  exit status of rank 1: return code 220
.......

The job was running parallely on one compute node with 4 CPU cores
(Intel woodcrest).

Did I do anything wrong?


Huiqun Zhou


Below is the snippet of my input file:
====================================================
 &control
    calculation = 'relax',
    restart_mode = 'from_scratch',
    prefix = 'fecr2o4-cf-relax',
    tstress = .false.,
    tprnfor = .false.,
    pseudo_dir = '/home/geol/espresso-3.1.1/pseudo',
    outdir = '/home/geol/espresso-3.1.1/tmp'
    wf_collect = .true.
 /
 &system
    ibrav = 8, celldm(1) = 16.9225, celldm(2) = 0.3333, celldm(3) = 1.1065
    nat = 28, ntyp = 3,
    ecutwfc = 35.0, ecutrho = 240.0
    nspin = 2, degauss = 0.08
    occupations = 'smearing', smearing = 'gaussian'
    starting_magnetization(1) = 0.5
    starting_magnetization(2) = -0.5
    starting_magnetization(3) = 0.1
 /
 &electrons
    diagonalization = david
    mixing_mode = 'plain'
    mixing_beta = 0.1
    conv_thr = 1.0d-6
 /
 &ions
    ion_dynamics = 'bfgs'
    pot_extrapolation = 'second_order'
    wfc_extrapolation = 'second_order'
    upscale = 100
 /
ATOMIC_SPECIES
 Fe  55.847  Fe.pw91-sp-van_ak.UPF
 Cr  51.996  Cr.pw91-sp-van.UPF
 O   15.999   O.pw91-van_ak.UPF
ATOMIC_POSITIONS crystal
 Fe     0.75600  0.25000  0.65400
 Fe     0.74400  0.75000  0.15400
 Fe     0.25600  0.25000  0.84600
 Fe     0.24400  0.75000  0.34600
 Cr     0.43300  0.25000  0.61000
 Cr     0.06700  0.75000  0.11000
 Cr     0.43300  0.25000  0.61000
 Cr     0.06700  0.75000  0.11000
 Cr     0.93300  0.25000  0.89000
 Cr     0.56700  0.75000  0.39000
......
  O     0.47900  0.75000  0.21600
  O     0.41900  0.25000  0.42400
  O     0.08100  0.75000  0.92400
  O     0.91900  0.25000  0.07600
  O     0.58100  0.75000  0.57600
K_POINTS automatic
1 3 1 1 1 1
====================================================




From emenendez at macul.ciencias.uchile.cl  Tue Jul 18 20:25:57 2006
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Tue, 18 Jul 2006 14:25:57 -0400 (CLT)
Subject: [Pw_forum] G-vectors after a restart with variable cell
Message-ID: <Pine.LNX.4.58.0607181419540.8252@macul.ciencias.uchile.cl>

Hi,
I am doing a series of variable cell optimization at increasing pressures
using pw.x.
If one uses restart_mode='restart', what happens to the  G-vectors? Are
they the same of the previous run, or a new set is generated according to
the reshaped-resized cell and the cutoffs?
Thanks
Eduardo


From eyvaz_isaev at yahoo.com  Tue Jul 18 22:44:14 2006
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 18 Jul 2006 13:44:14 -0700 (PDT)
Subject: [Pw_forum] CRASH of bands.x calculation
In-Reply-To: <c92002fa0607180002v66d0b649w45c6cea29fd2ebfb@mail.gmail.com>
Message-ID: <20060718204414.66059.qmail@web60321.mail.yahoo.com>

Hi,

I assume two reasons for the error:
1) Something went in wrong way for this run (network
error, disk error, ...), you can try again. May be
files required by bands.x were corrupted or previous
calculation did not finish properly.   
2) You used bands.x compiled with MPI instructions. 
May by I am wrong, but bands.x seems to be not working
in parallel environment. Try serial bands.x.

Bests,
Eyvaz.

--- lan haiping <lanhaiping at gmail.com> wrote:

> Hi, all~
> 
>   I came to crash when  performing bands.x
> calculation with error
> information below :
> 
>  *
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from davcio : error #        10
>      i/o error in davcio
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> *
>  Would you please help me  ? any hints would be
> appreciated ~
> 
> Regards,
> 
> Hai-Ping
> 


__________________________________________________
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Tired of spam?  Yahoo! Mail has the best spam protection around 
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From eyvaz_isaev at yahoo.com  Tue Jul 18 23:03:53 2006
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 18 Jul 2006 14:03:53 -0700 (PDT)
Subject: [Pw_forum] Re: q not allowed (Katalin Gaal-Nagy)
In-Reply-To: <Pine.LNX.4.62.0607180926530.25495@pcph100.physik.uni-regensburg.de>
Message-ID: <20060718210353.4631.qmail@web60314.mail.yahoo.com>

Hi Katalin,

My apologies for very stupid question: did you change
nq's in q2r input file?

I still prefer 2.1.5 (rather old) version and there is
not too much difference in q2r.x between 2.15 and
3.1.1 versions.  So, do not worry about your q2r (and
PWSCF) version. 

I use this procedure last 4 years and never met any
problem for any lattice structure I considered (bcc,
fcc, hcp, bct, orthorhombic, sc), except ibrav=0
though this case is also no problem. 
And once for hcp lattice I used quite unusual choice
of basis vectors, and forgot about it that led to this
erros.  

Bests,
Eyvaz.
--- Katalin Gaal-Nagy
<katalin.gaal-nagy at physik.uni-regensburg.de> wrote:

> Dear Eyvaz,
> 
> thanks for the reply.
> 
> I know that it was explained before, and I generated
> the q points exactly 
> in that way: Running pw.x for some minutes (the q
> points have the correct 
> units, etc, thanks Cesar for the hint!), take the q
> points and put them 
> to the phonon calculation. It worked well with the
> 4x4x4 mesh.
> For the 4x4x8 mesh I did the same, compared the two
> grids and calculated 
> just the q points which have been missing. And there
> the error appeared 
> for some (not all) of the new q points.
> 
> For curiosity, I just removed the not-allowed q
> points from the files, but 
> then there are some q points missing. At the moment
> I guess that due to 
> some symmetry operation some signs of the q points
> are changed, or, 
> translated to other IBZs, whatever, and I want to
> look through the q2r 
> routine and print out the "reference" q points and
> compare them with the q 
> points I have in the files with the dynamical
> matrices. Then I will see 
> what is going on. (I still use the "old" version of
> the q2r).
> 
> Unfortunatly, I am not at the office for one week,
> but I will give a short 
> report as soon as I have some news.
> 
> All the best,
> Katalin
> 
> 
> > Hi,
> >
> > Sorry interfering in, but it was explained before
> why
> > this happens. Let me remind again.
> >
> > In my opinion, there is two solutions of the
> problem:
> >
> > 1) use >v3.0 where you can directly put  nq1, nq2,
> nq3
> > and everything will go smoothly:
> > (something like this:)
> > &inputph
> >  tr2_ph=1.0d-14,
> >  prefix='C8',
> >  ldisp=.true.,
> >  nq1=4, nq2=4, nq3=4
> >  amass(1)=12.01,
> >  outdir='$TMP_DIR/',
> >  fildyn='C8.dyn',
> > /
> >
> > In this case you have to supply enough CPU time to
> > complete dynamical matrix calculations. Otherwise
> in
> > some clusters you will lose your temporary files
> and I
> > am not sure that an option "recover" will help in
> this
> > case. I would be happy if this one is not true. In
> > fact, I faced this problem.
> >
> > 2) If you prefer say 2.1 version, again, it was
> > explained before, and the best way is to generate
> > q-points via pw.x (kill the job in few seconds and
> > look at *.scf.out file) and put them into your
> input
> > file.
> > In this case the \Gamma point is calculated
> separately
> > and, thus, remove the \Gamma point from the list.
> >
> > Hope they are helpful.
> >
> > Bests,
> > Eyvaz.
> >
> > --- cesards at msi.umn.edu wrote:
> >
> >> A common cause for this problem is defining
> q-points
> >> in reciprocal cell
> >> coordinates. q-points must be defined in 2pi/a
> >> ccoordinates.
> >>
> >> Yours,
> >>
> >> Cesar R.S. da Silva
> >>
> >>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


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From degironc at sissa.it  Wed Jul 19 06:17:52 2006
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 19 Jul 2006 06:17:52 +0200
Subject: [Pw_forum] G-vectors after a restart with variable cell
In-Reply-To: <Pine.LNX.4.58.0607181419540.8252@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0607181419540.8252@macul.ciencias.uchile.cl>
Message-ID: <1153282672.44bdb270ba92b@webmail.sissa.it>

Quoting Eduardo Ariel Menendez P <emenendez at macul.ciencias.uchile.cl>:
> Hi,
> I am doing a series of variable cell optimization at increasing pressures
> using pw.x.
> If one uses restart_mode='restart', what happens to the  G-vectors? Are
> they the same of the previous run, or a new set is generated according to
> the reshaped-resized cell and the cutoffs?
> 

while running a vc-relax or vc-md the cutoff sphere is reshaped and sesized so 
that il contains always the same plane waves (written in terms of their Miller
indices).
On restarting the calculation the same set is regenerated (for the current
cell).

Technically what it is done is that the original set is created and then
scaled/resized to the current cell definition.

stefano

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From lanhaiping at gmail.com  Wed Jul 19 07:28:13 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Wed, 19 Jul 2006 13:28:13 +0800
Subject: [Pw_forum] CRASH of bands.x calculation
In-Reply-To: <20060718204414.66059.qmail@web60321.mail.yahoo.com>
References: <c92002fa0607180002v66d0b649w45c6cea29fd2ebfb@mail.gmail.com>
	 <20060718204414.66059.qmail@web60321.mail.yahoo.com>
Message-ID: <c92002fa0607182228q525669fao720658bb8ea40290@mail.gmail.com>

thank you!

i have solved it.
because nscf calculation was performed parallelly,
it should use  the parallel version of bands.x .


On 7/19/06, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>
> Hi,
>
> I assume two reasons for the error:
> 1) Something went in wrong way for this run (network
> error, disk error, ...), you can try again. May be
> files required by bands.x were corrupted or previous
> calculation did not finish properly.
> 2) You used bands.x compiled with MPI instructions.
> May by I am wrong, but bands.x seems to be not working
> in parallel environment. Try serial bands.x.
>
> Bests,
> Eyvaz.
>
> --- lan haiping <lanhaiping at gmail.com> wrote:
>
> > Hi, all~
> >
> >   I came to crash when  performing bands.x
> > calculation with error
> > information below :
> >
> >  *
> >
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      task #         0
> >      from davcio : error #        10
> >      i/o error in davcio
> >
> >
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > *
> >  Would you please help me  ? any hints would be
> > appreciated ~
> >
> > Regards,
> >
> > Hai-Ping
> >
>
>
> __________________________________________________
> Do You Yahoo!?
> Tired of spam?  Yahoo! Mail has the best spam protection around
> http://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 nguyenhalvt at yahoo.com  Thu Jul 20 16:33:02 2006
From: nguyenhalvt at yahoo.com (Nguyen Ngoc Ha)
Date: Thu, 20 Jul 2006 07:33:02 -0700 (PDT)
Subject: [Pw_forum] Problem with CP!
Message-ID: <20060720143302.60297.qmail@web31012.mail.mud.yahoo.com>

  Dear PWscf Users!
  I have a problem with CP
Here is my input:

&CONTROL
  calculation = 'cp',
  restart_mode = 'from_scratch',
  nstep  = 2000,
  iprint = 10,
  isave  = 1,
  dt = 3.,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  tefield = .TRUE.
  pseudo_dir =
'/home/hthp/Desktop/PWscf/espresso-3.0/pseudo/',
  outdir='/home/hthp/tmp/'
/
  
&SYSTEM
               ibrav = 14,
                           A = 5.9623 ,
                           B = 2.9812 ,
                           C = 12.1080 ,
                       cosAB = 0.0 ,
                       cosAC = 0.0 ,
                       cosBC = 0.0 ,
                         nat = 10,
                        ntyp = 3,
                     ecutwfc = 20. ,
                 occupations = 'fixed' ,
  !  nr1b= 10, nr2b = 10, nr3b = 10,
    xc_type = 'PBE'
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    electron_dynamics = 'damp',
 /
 &ions
    ion_dynamics = 'damp',
   ! ion_dynamics = 'verlet',
   ! ion_temperature = 'nose',
   ! fnosep = 60.0,
   ! tempw  = 300.0,
 /
 &cell
   ! cell_dynamics = 'damp-pr',
   ! wmass = 282.901 ,
   ! press = 0.0d0,
 /
ATOMIC_SPECIES
   Mg   24.00000  Mg.pz-n-vbc.UPF 
    O   16.00000  O.pz-rrkjus.UPF 
    C   12.00000  C.pz-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
   Mg     -0.000000333    0.000000022    0.000000000  
 0  0  0 
   Mg      2.981161856    0.000000022    0.000000000  
 0  0  0 
   Mg      1.490580762    1.490581117    2.108000000  
 0  0  0 
   Mg      4.471742951    1.490581117    2.108000000  
 0  0  0 
    O      1.490580762    1.490581117    0.000000000  
 0  0  0 
    O      4.471742951    1.490581117    0.000000000  
 0  0  0 
    O     -0.000000333    0.000000022    2.108000000  
 0  0  0 
    O      2.981161856    0.000000022    2.108000000  
 0  0  0 
    C      3.113629144   -1.344709026   -7.951063937  
 1  1  1 
    O      3.481196936   -1.221995279   -6.846040741  
 1  1  1 

****
But the result:


 Reading pseudopotential for specie #  2 from file :
  
/home/hthp/Desktop/PWscf/espresso-3.0/pseudo/O.pz-rrkjus.UPF
   file type is 20


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from readpp : error #         2
     ultrasoft PPs must precede norm-conserving

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

     Please show me problem!
     Thank you very much for helps!




Nguyen, Ngoc Ha
Hanoi University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7681083
Mobile: 0912129517

__________________________________________________
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From Giovanni.Cantele at na.infn.it  Thu Jul 20 16:59:29 2006
From: Giovanni.Cantele at na.infn.it (Giovanni Cantele)
Date: Thu, 20 Jul 2006 16:59:29 +0200
Subject: [Pw_forum] Problem with CP!
In-Reply-To: <20060720143302.60297.qmail@web31012.mail.mud.yahoo.com>
References: <20060720143302.60297.qmail@web31012.mail.mud.yahoo.com>
Message-ID: <44BF9A51.6060608@na.infn.it>

> ATOMIC_SPECIES
>    Mg   24.00000  Mg.pz-n-vbc.UPF 
>     O   16.00000  O.pz-rrkjus.UPF 
>     C   12.00000  C.pz-rrkjus.UPF 
>
>
> ****
> But the result:
>
>
>  Reading pseudopotential for specie #  2 from file :
>   
> /home/hthp/Desktop/PWscf/espresso-3.0/pseudo/O.pz-rrkjus.UPF
>    file type is 20
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from readpp : error #         2
>      ultrasoft PPs must precede norm-conserving
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     
>      Please show me problem!
>      Thank you very much for helps!
>
>
>   
I'm not sure but, according to the displayed message, I would guess that
you are using both ultrasoft (O,C) and norm-conserving (Mg) pseudo, and 
the code complains
because it wants atomic species with ultrasoft pseudo to be defined 
first. Try with:

    O   16.00000  O.pz-rrkjus.UPF 
    C   12.00000  C.pz-rrkjus.UPF 
   Mg   24.00000  Mg.pz-n-vbc.UPF 

Hope this helps,
Giovanni



-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele



From akohlmey at cmm.upenn.edu  Thu Jul 20 17:04:23 2006
From: akohlmey at cmm.upenn.edu (Axel Kohlmeyer)
Date: Thu, 20 Jul 2006 11:04:23 -0400
Subject: [Pw_forum] Problem with CP!
In-Reply-To: <20060720143302.60297.qmail@web31012.mail.mud.yahoo.com>
References: <20060720143302.60297.qmail@web31012.mail.mud.yahoo.com>
Message-ID: <7b6913e90607200804s79f9149an7eabcc541b19f237@mail.gmail.com>

On 7/20/06, Nguyen Ngoc Ha <nguyenhalvt at yahoo.com> wrote:
>   Dear PWscf Users!
>   I have a problem with CP

[...]

> ATOMIC_SPECIES
>    Mg   24.00000  Mg.pz-n-vbc.UPF
>     O   16.00000  O.pz-rrkjus.UPF
>     C   12.00000  C.pz-rrkjus.UPF

[...]

> But the result:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from readpp : error #         2
>      ultrasoft PPs must precede norm-conserving
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>      Please show me problem!

please _read_ the error message. unlike some of the
more arcane error message in the package, this one
already gives a specific advice: you are using one
norm-conserving pseudopotential (for Mg) and two
ultra-soft pseudopotentials (for O and C) and quantum
espresso needs (for technical reasons) to read ultra-soft
pseudopotentials first. thus, to solve your problem, please
put the Mg pseudopotential line in the ATOMIC_SPECIES
section at the end of the list.

regards,
    axel.


>      Thank you very much for helps!
>
>
>
>
> Nguyen, Ngoc Ha
> Hanoi University of Education
> Faculty of Chemistry
> Department of Physical Chemistry
> Tel: Office: 04/8330842
> Home: 04/7681083
> Mobile: 0912129517
>
> __________________________________________________
> Do You Yahoo!?
> Tired of spam?  Yahoo! Mail has the best spam protection around
> http://mail.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From emenendez at macul.ciencias.uchile.cl  Thu Jul 20 16:14:59 2006
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Thu, 20 Jul 2006 10:14:59 -0400 (CLT)
Subject: [Pw_forum] pseudopotential input file
Message-ID: <Pine.LNX.4.58.0607201012100.12523@macul.ciencias.uchile.cl>

Hello,
I need the input file of the pseudopotential
Pt.pz-nd-rrkjus.UPF that is on the web site.
?Can you send me it, Andrea?

Thanks
Eduardo


From wmbmacam at lg.ehu.es  Thu Jul 20 18:52:56 2006
From: wmbmacam at lg.ehu.es (=?UTF-8?B?TWlndWVsIE1hcnTDrW5leiBDYW5hbGVz?=)
Date: Thu, 20 Jul 2006 18:52:56 +0200
Subject: [Pw_forum] Fermi surface
Message-ID: <44BFB4E8.2060506@lg.ehu.es>

Good afternoon everybody,

I am interested on calculating some fermi surfaces and displaying them 
using XCrySDen. Anyway, I was wondering if I will have to play a bit with 
our good friends awk, grep and a bash script or if I can be a lazy boy and 
specify a few parameters in the input.

The XCrySDen site mentions something about Wien, and seeing that Dr. Tone 
Kokalj has sent some mails to this list, I had some hope for "minimal energy".

Sorry for the quick question and thanks in advance,

Miguel

-- 
----------------------------------------
Miguel Mart?nez Canales
    Dto. F?sica de la Materia Condensada
    UPV/EHU
    Facultad de Ciencia y Tecnolog?a
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------


   "If you're a mad scientist, you can use
   GPLv2'd software for your evil plans to
   take over the world"

Linus Torvalds



From eyvaz_isaev at yahoo.com  Thu Jul 20 19:05:48 2006
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 20 Jul 2006 10:05:48 -0700 (PDT)
Subject: [Pw_forum] Fermi surface
In-Reply-To: <44BFB4E8.2060506@lg.ehu.es>
Message-ID: <20060720170548.96493.qmail@web60325.mail.yahoo.com>

Hi,

Please have a look at example 08

example08:
This example shows how to use pw.x to calculate the
DOS of Niand how to plot the Fermi Surface using
XCrysDen

Any question, please.

Bests,
Esvaz.

--- Miguel Mart?nez Canales <wmbmacam at lg.ehu.es>
wrote:

> Good afternoon everybody,
> 
> I am interested on calculating some fermi surfaces
> and displaying them 
> using XCrySDen. Anyway, I was wondering if I will
> have to play a bit with 
> our good friends awk, grep and a bash script or if I
> can be a lazy boy and 
> specify a few parameters in the input.
> 
> The XCrySDen site mentions something about Wien, and
> seeing that Dr. Tone 
> Kokalj has sent some mails to this list, I had some
> hope for "minimal energy".
> 
> Sorry for the quick question and thanks in advance,
> 
> Miguel
> 
> -- 
> ----------------------------------------
> Miguel Mart?nez Canales
>     Dto. F?sica de la Materia Condensada
>     UPV/EHU
>     Facultad de Ciencia y Tecnolog?a
>     Apdo. 644
>     48080 Bilbao (Spain)
> Fax:  +34 94 601 3500
> Tlf:  +34 94 601 5437
> ----------------------------------------
> 
> 
>    "If you're a mad scientist, you can use
>    GPLv2'd software for your evil plans to
>    take over the world"
> 
> Linus Torvalds
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
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From wmbmacam at lg.ehu.es  Thu Jul 20 20:21:05 2006
From: wmbmacam at lg.ehu.es (=?ISO-8859-1?Q?Miguel_Mart=EDnez_Canales?=)
Date: Thu, 20 Jul 2006 20:21:05 +0200
Subject: [Pw_forum] Fermi surface
In-Reply-To: <20060720170548.96493.qmail@web60325.mail.yahoo.com>
References: <20060720170548.96493.qmail@web60325.mail.yahoo.com>
Message-ID: <44BFC991.9090907@lg.ehu.es>

Thank you very much for your help!

Eyvaz Isaev escribi?:
> Hi,
> 
> Please have a look at example 08
> 
> example08:
> This example shows how to use pw.x to calculate the
> DOS of Niand how to plot the Fermi Surface using
> XCrysDen
> 
> Any question, please.
> 
> Bests,
> Esvaz.

-- 
----------------------------------------
Miguel Mart?nez Canales
    Dto. F?sica de la Materia Condensada
    UPV/EHU
    Facultad de Ciencia y Tecnolog?a
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------


   "If you're a mad scientist, you can use
   GPLv2'd software for your evil plans to
   take over the world"

Linus Torvalds



From bkoz at MIT.EDU  Thu Jul 20 23:39:28 2006
From: bkoz at MIT.EDU (Boris Kozinsky)
Date: Thu, 20 Jul 2006 17:39:28 -0400
Subject: [Pw_forum] Electric field potential in pp.x version 3.1
Message-ID: <1153431568.8270.25.camel@almaz.mit.edu>

Hello,

I tried plotting the electric potential using plot_num=11 by running a
job first with and then without electric field and then manually
subtracting the output files from pp.x. I expected to see the sawtooth
potential in the vacuum region, but instead it has a smooth sinusoidal
shape with vanishing amplitude. 

The same input works fine and reproduces a sawtooth potential in earlier
versions 2.1.3 and 2.1.4. The induced dipoles etc come out the same, so
the bug must be somewhere in the pp routine.

Can someone help and investigate this?


Thank you,


Boris Kozinsky


Here are the input files:
----------------------------------------
 &control
    calculation = 'scf'
    title = ''
    restart_mode = 'from_scratch'
    outdir = '/state/partition1/bkoz/Hsin0.001'
    pseudo_dir = '/home/bkoz/Pseudo/'
    tefield=.true.
    tprnfor=.true.
 /
 &system
    ibrav=  8
    celldm(1) = 20.0
    celldm(2) = 1.
    celldm(3) = 2.
    nat  = 2
    nbnd = 2
    ntyp = 1
    ecutwfc =25
    ecutrho =200
    edir = 2
    emaxpos = 0.25
    eopreg = 0.05
    eamp = 0.001   --------(and also 0.0) 
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.5
    conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
  H    1   H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {bohr}
H     10.   10.   20.
H     10.   12.   20.
K_POINTS automatic
5 5 1 0 0 0
-----------------------------

 &inputpp
   outdir = '/state/partition1/bkoz/Hsin0.001/'
   filplot = 'DHsin0.001.txt'
   plot_num= 11
 /
--------------------------



From kchan at civet.berkeley.edu  Fri Jul 21 02:39:55 2006
From: kchan at civet.berkeley.edu (Kevin Chan)
Date: Thu, 20 Jul 2006 17:39:55 -0700 (PDT)
Subject: [Pw_forum] example25 and LDA+U forces
Message-ID: <Pine.LNX.4.63.0607201728230.27895@civet.berkeley.edu>

Hello,

I am new to pwscf.  I have been looking at example25, and I am confused 
because the README does not seem to correspond to the reference output 
files, or my results.  For example, how does one conclude from 
feo_user_ns.out that the result is an insulator?  The "correction for 
metals" energy term is larger in magnitude than say, feo_LDA.out.  Also, 
in feo_wannier.out, I don't see how the d occupations are close to 0 or 1.

My other question is, is the correct calculation of the forces in LDA+U 
implemented?

Thank you for your assistance.

Kevin Chan



From lanhaiping at gmail.com  Fri Jul 21 10:48:01 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Fri, 21 Jul 2006 16:48:01 +0800
Subject: [Pw_forum] CRASH for bands.x calculation
Message-ID: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>

Hi, All.

  I came to running crash for bands.x again, with CRASH information:

*
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from punch_band : error #         5
      increase maxdeg
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
*
Would you please help me ? Any hints would be appreciated,
 The input file of bands.x is below :

*&inputpp
   prefix      = "nt80"
   outdir      = "/home/haiping/tmp/"
   filband    = "bands.dat"
/
*
And no error occured when performing 'nscf' calculation .

Regards.

Hai-Ping
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20060721/87e05c22/attachment.htm 

From Giovanni.Cantele at na.infn.it  Fri Jul 21 11:43:22 2006
From: Giovanni.Cantele at na.infn.it (Giovanni Cantele)
Date: Fri, 21 Jul 2006 11:43:22 +0200
Subject: [Pw_forum] CRASH for bands.x calculation
In-Reply-To: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>
References: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>
Message-ID: <44C0A1BA.6090501@na.infn.it>

lan haiping wrote:
> Hi, All.
>  
>   I came to running crash for bands.x again, with CRASH information:
>  
> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from punch_band : error #         5
>       increase maxdeg
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>
> *
> Would you please help me ? Any hints would be appreciated,
>  The input file of bands.x is below :
>  
> *&inputpp
>    prefix      = "nt80"
>    outdir      = "/home/haiping/tmp/"
>    filband    = "bands.dat"
> /
> *
> And no error occured when performing 'nscf' calculation .
>  
> Regards.
>  
> Hai-Ping
Hi,
you can see
http://www.democritos.it/pipermail/pw_forum/2005-February/002117.html
for explanation.

To solve the problem edit PP/bands.f90 and increase the value of maxdeg, 
recompile
and then run again.

Giovanni

-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. G
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele



From fabris at democritos.it  Fri Jul 21 12:39:23 2006
From: fabris at democritos.it (stefano fabris)
Date: Fri, 21 Jul 2006 12:39:23 +0200
Subject: [Pw_forum] example25 and LDA+U forces
In-Reply-To: <Pine.LNX.4.63.0607201728230.27895@civet.berkeley.edu>
References: <Pine.LNX.4.63.0607201728230.27895@civet.berkeley.edu>
Message-ID: <6770C45A-C243-4D57-ACED-368E40CE361D@democritos.it>

Dear Kevin,

first a warning and a suggestion. LDA+U calculations are trickier  
than standard LDA ones, so my suggestion is: experience with your  
system at the LDA/GGA levels first, and get a clear understand of  
where/why these levels of approximations fails. Only then, move to  
LDA/GGA+U

>
> I am new to pwscf.  I have been looking at example25, and I am  
> confused because the README does not seem to correspond to the  
> reference output files, or my results.

I have just run the example with the current CVS version and I do not  
notice relevant differences between the calculated results and those  
reported in the reference output files. If this is not the case for  
you, please provide more details on which version you are using,  
which compiler, ...

> For example, how does one conclude from feo_user_ns.out that the  
> result is an insulator?

Let's have a look at the eigenvalues of feo_user_ns.out. Here are  
those at gamma (in eV):

spin-up
     -8.7192  -7.4687   1.4531   3.6648   3.6648   5.4898   5.4898    
6.8743
      7.8273   7.8797   7.8797   8.4598   8.4598   9.8922  11.5963   
12.5867
     12.5867  13.4550  13.4550  20.0157

spin-down
     -8.7192  -7.4687   1.4531   3.6648   3.6648   5.4898   5.4898    
6.8743
      7.8273   7.8797   7.8797   8.4598   8.4598   9.8922  11.5963   
12.5867
     12.5867  13.4550  13.4550  20.0157

The calculated Fermi level is at 10.6806 eV. You can notice that  
there is a gap of ~1.7eV between the highest occupied level (9.8922)  
and the lowest unoccupied one (11.5963) hence one conclude that the  
system is insulating. You can check that there is a gap at each  
calculated k point. Consistently, the reported correction for metals  
is zero (correction for metals     =     0.00000000 ryd) and the  
calculated occupations are either close to 0 or to 1.

On the contrary let's have a look at the eigenvalues at the plain LDA  
level (feo_LDA.out), for example at the kpoint k =-0.2500-0.2500-0.2500:

     -8.4146  -8.3806   4.4378   4.8298   5.5355   5.5355   6.5045    
6.5045
      7.8487   7.8487   8.2987   9.9328   9.9328  10.9602  10.9724   
10.9724
     12.4961  12.4961  13.9943  14.2633

The Fermi level (10.9769 eV) crosses the band formed by the d states  
(10.9602  10.9724  10.9724), hence, from the point of view of the  
band structure, the oxide is formally described as metallic. As a  
result, the correction for metal is not zero (correction for  
metals     =    -0.00318382 ryd) and the corresponding calculated  
occupations are fractional, ~0.44 e.

> The "correction for metals" energy term is larger in magnitude than  
> say, feo_LDA.out.
> Also, in feo_wannier.out, I don't see how the d occupations are  
> close to 0 or 1.

Please report your results: I get the "correction for metals"  
different from zero only in the LDA calculation (feo_LDA.out), and  
the calculated occupations are always  between 0 and 1.

>
> My other question is, is the correct calculation of the forces in  
> LDA+U implemented?

Yes, forces are implemented, but only for the atomic-like projectors  
(forces with the wannier-like projectors are not implemented).  
Concerning accuracy, note that the parameter U is considered to be  
weakly dependent on atomic displacements, therefore the \partial U/  
\partial tau term in the functional derivative does not contribute to  
the forces.

Hope this can help you. All the best,

Stefano




From dalcorso at sissa.it  Fri Jul 21 13:06:58 2006
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Fri, 21 Jul 2006 13:06:58 +0200
Subject: [Pw_forum] CRASH for bands.x calculation
In-Reply-To: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>
References: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>
Message-ID: <1153480018.44c0b552cbaa1@webmail.sissa.it>

Which version of PW are you using? If it is 3.1 or later, please post
your input files.

Andrea


Quoting lan haiping <lanhaiping at gmail.com>:

> Hi, All.
> 
>   I came to running crash for bands.x again, with CRASH information:
> 
> *
> 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from punch_band : error #         5
>       increase maxdeg
> 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> *
> Would you please help me ? Any hints would be appreciated,
>  The input file of bands.x is below :
> 
> *&inputpp
>    prefix      = "nt80"
>    outdir      = "/home/haiping/tmp/"
>    filband    = "bands.dat"
> /
> *
> And no error occured when performing 'nscf' calculation .
> 
> Regards.
> 
> Hai-Ping
> 







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From nguyenhalvt at yahoo.com  Fri Jul 21 15:29:07 2006
From: nguyenhalvt at yahoo.com (Nguyen Ngoc Ha)
Date: Fri, 21 Jul 2006 06:29:07 -0700 (PDT)
Subject: [Pw_forum] Visualization output of CP.x ?
Message-ID: <20060721132907.11365.qmail@web31006.mail.mud.yahoo.com>

  Dear PWscf Users! Please let me know how to
visualize output of CP.x, what tool can do this?
 Thank very much for your helps! 

Nguyen, Ngoc Ha
Hanoi University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7681083
Mobile: 0912129517

__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 


From akohlmey at cmm.upenn.edu  Fri Jul 21 16:03:32 2006
From: akohlmey at cmm.upenn.edu (Axel Kohlmeyer)
Date: Fri, 21 Jul 2006 10:03:32 -0400
Subject: [Pw_forum] Visualization output of CP.x ?
In-Reply-To: <20060721132907.11365.qmail@web31006.mail.mud.yahoo.com>
References: <20060721132907.11365.qmail@web31006.mail.mud.yahoo.com>
Message-ID: <7b6913e90607210703pab17b1cu697ae2ac6d3713db@mail.gmail.com>

On 7/21/06, Nguyen Ngoc Ha <nguyenhalvt at yahoo.com> wrote:
>   Dear PWscf Users! Please let me know how to
> visualize output of CP.x, what tool can do this?

please have a look at the cppp.x tool which can be
used to convert native format data into files that can
be read with several tools. what would be the best
tool depends largely on the kind of system you are
dealing with and what kind of property/data you want
to look at. the preferred tool by many quantum espresso
users is xcrysden ( http://www.xcrysden.org/ ) which was
developed primarily to deal with data created by
quantum-espresso codes.

if you have more specific visualization problems, people
here may be able to give more specific recommendations.

ciao,
    axel.

>  Thank very much for your helps!
>
> Nguyen, Ngoc Ha
> Hanoi University of Education
> Faculty of Chemistry
> Department of Physical Chemistry
> Tel: Office: 04/8330842
> Home: 04/7681083
> Mobile: 0912129517
>
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From vranjan at ncsu.edu  Fri Jul 21 16:58:05 2006
From: vranjan at ncsu.edu (Vivek Ranjan)
Date: Fri, 21 Jul 2006 10:58:05 -0400 (EDT)
Subject: [Pw_forum] AlAs in field
Message-ID: <55672.152.14.74.117.1153493885.squirrel@webmail.ncsu.edu>

Hi !

I am trying do a calculation of AlAs in electric field. I have attached
the input and output files with this mail.

There is a corresponding example in abinit for the same system. So, I
wanted to reproduce the results mentioned on abinit website.

In addition to the output file, I also get the following error message :



No match.
ATTENTION: 0031-408  16 tasks allocated by LoadLeveler, continuing...
ATTENTION: 0031-408  16 tasks allocated by LoadLeveler, continuing...
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 14
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 1
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 2
                      :
                      :
                      :
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 16


Can someone comment, what is the mistake ?

Thank you.



From nemeth at anl.gov  Fri Jul 21 17:18:02 2006
From: nemeth at anl.gov (Karoly Nemeth)
Date: Fri, 21 Jul 2006 10:18:02 -0500 (CDT)
Subject: [Pw_forum] charged cells
In-Reply-To: <Pine.LNX.4.44.0607201217420.9086-100000@anchbha.chm.anl.gov>
Message-ID: <Pine.LNX.4.44.0607211014280.10997-100000@anchbha.chm.anl.gov>

 
Dear PWSCF users,
 
I want to make PWSCF calculations on charged cells (where the sum of 
charges is not zero for the simulation cell). I am looking for useful 
references to learn what I should pay attention to for such calculations. 
I appreciate your suggestions for such references in advance, 
best regards:
 
Karoly 



From marzari at MIT.EDU  Fri Jul 21 18:47:17 2006
From: marzari at MIT.EDU (Nicola Marzari)
Date: Fri, 21 Jul 2006 12:47:17 -0400
Subject: [Pw_forum] charged cells
In-Reply-To: <Pine.LNX.4.44.0607211014280.10997-100000@anchbha.chm.anl.gov>
References: <Pine.LNX.4.44.0607211014280.10997-100000@anchbha.chm.anl.gov>
Message-ID: <44C10515.1060206@mit.edu>

Dear Karoly,

a good start is Makov and Payne 1995,
and several papers (PRL) of Peter Schultz, Sandia.

And basic ref. on Ewald sums - I believe the Marx Hutter review
has some (on the web on Dominik Marx site), or a bit our
recent JCP 2006.

nicola


Karoly Nemeth wrote:
>  
> Dear PWSCF users,
>  
> I want to make PWSCF calculations on charged cells (where the sum of 
> charges is not zero for the simulation cell). I am looking for useful 
> references to learn what I should pay attention to for such calculations. 
> I appreciate your suggestions for such references in advance, 
> best regards:
>  
> Karoly 
> 
> _______________________________________________
> 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 nemeth at anl.gov  Fri Jul 21 18:48:38 2006
From: nemeth at anl.gov (Karoly Nemeth)
Date: Fri, 21 Jul 2006 11:48:38 -0500 (CDT)
Subject: [Pw_forum] charged cells
In-Reply-To: <44C10515.1060206@mit.edu>
Message-ID: <Pine.LNX.4.44.0607211147490.10997-100000@anchbha.chm.anl.gov>

Thank you very much Nicola!

Karoly

> Dear Karoly,
> 
> a good start is Makov and Payne 1995,
> and several papers (PRL) of Peter Schultz, Sandia.
> 
> And basic ref. on Ewald sums - I believe the Marx Hutter review
> has some (on the web on Dominik Marx site), or a bit our
> recent JCP 2006.
> 
> nicola
> 
> 
> Karoly Nemeth wrote:
> >  
> > Dear PWSCF users,
> >  
> > I want to make PWSCF calculations on charged cells (where the sum of 
> > charges is not zero for the simulation cell). I am looking for useful 
> > references to learn what I should pay attention to for such calculations. 
> > I appreciate your suggestions for such references in advance, 
> > best regards:
> >  
> > Karoly 
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 

-- 
***********************************************************************
Karoly Nemeth, Ph.D.
visiting scientist
Chemistry Division
Bldg. 200, Room B101
Argonne National Laboratory
9700 S. Cass Ave. Argonne, IL 60439.
Tel: 630-252-6016
Fax: 630-252-4954
Advanced Photon Source
Accelerator Physics Group
Room B2200
Tel. 630-252-5813
***********************************************************************



From ezadshojaee at hotmail.com  Sat Jul 22 11:41:10 2006
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Sat, 22 Jul 2006 09:41:10 +0000
Subject: [Pw_forum] about phonon calculation
Message-ID: <BAY124-F1CBAD89112417D8FDEA36AA670@phx.gbl>

hi
i am performing phonon calculation for Anatase and i want to calculate one 
speciefic  mode only (to find out the # of k-points that the speciefied mode 
converges then use the full-mode calculation with the same grid )
what should i do to calculate one special mode ?

_________________________________________________________________
Don't just search. Find. Check out the new MSN Search! 
http://search.msn.click-url.com/go/onm00200636ave/direct/01/



From eyvaz_isaev at yahoo.com  Sat Jul 22 13:11:20 2006
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 22 Jul 2006 04:11:20 -0700 (PDT)
Subject: [Pw_forum] about phonon calculation
In-Reply-To: <BAY124-F1CBAD89112417D8FDEA36AA670@phx.gbl>
Message-ID: <20060722111120.39992.qmail@web60323.mail.yahoo.com>

Hi,

I never did such a kind of calculations, but I am
aware of this from INPUT_PH

modenum   for single mode calculation         -1
          If not set here, will be read from file
.save
         if modenum.ne.0 => nat_todo = 0; nrapp = 1;  
 list(1) =  modenum

So, specify a mode number you are interested in
Your.ph.in file. 
Hope it helps.

Bests,
Eyvaz.

--- Ezad Shojaee <ezadshojaee at hotmail.com> wrote:

> hi
> i am performing phonon calculation for Anatase and i
> want to calculate one 
> speciefic  mode only (to find out the # of k-points
> that the speciefied mode 
> converges then use the full-mode calculation with
> the same grid )
> what should i do to calculate one special mode ?
> 
>
_________________________________________________________________
> Don't just search. Find. Check out the new MSN
> Search! 
>
http://search.msn.click-url.com/go/onm00200636ave/direct/01/
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


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From nguyenhalvt at yahoo.com  Sun Jul 23 12:58:07 2006
From: nguyenhalvt at yahoo.com (Nguyen Ngoc Ha)
Date: Sun, 23 Jul 2006 03:58:07 -0700 (PDT)
Subject: [Pw_forum] Visualisation charge density winh Xcrysden?
Message-ID: <20060723105807.2115.qmail@web31006.mail.mud.yahoo.com>

   Dear PWscf Users,
I have used pp.x to creat out file with 3D Xcrysden,
Although I changed *.out --> *.xsf, but I don't see
charge density with Xcrysden!
   Could you show me how to do this?
   Thank you for your help!

Nguyen, Ngoc Ha
Hanoi University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7681083
Mobile: 0912129517

__________________________________________________
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From lukethulin at netscape.net  Sun Jul 23 14:27:30 2006
From: lukethulin at netscape.net (Luke Thulin)
Date: Sun, 23 Jul 2006 08:27:30 -0400
Subject: [Pw_forum] Visualisation charge density winh Xcrysden?
In-Reply-To: <20060723105807.2115.qmail@web31006.mail.mud.yahoo.com>
References: <20060723105807.2115.qmail@web31006.mail.mud.yahoo.com>
Message-ID: <44C36B32.4060904@netscape.net>

The directions to do this are on the xcrysden website, 
http://www.xcrysden.org/doc/density.html
Luke

nguyenhalvt at yahoo.com wrote:

>   Dear PWscf Users,
>I have used pp.x to creat out file with 3D Xcrysden,
>Although I changed *.out --> *.xsf, but I don't see
>charge density with Xcrysden!
>   Could you show me how to do this?
>   Thank you for your help!
>
>Nguyen, Ngoc Ha
>Hanoi University of Education
>Faculty of Chemistry
>Department of Physical Chemistry
>Tel: Office: 04/8330842
>Home: 04/7681083
>Mobile: 0912129517
>
>__________________________________________________
>Do You Yahoo!?
>Tired of spam?  Yahoo! Mail has the best spam protection around 
>http://mail.yahoo.com 
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>


From lijun_physics at yahoo.com.cn  Sun Jul 23 14:27:25 2006
From: lijun_physics at yahoo.com.cn (Lijun Zhang)
Date: Sun, 23 Jul 2006 20:27:25 +0800 (CST)
Subject: [Pw_forum] How to determine the thickness in surface phonons calculation?
Message-ID: <20060723122731.57781.qmail@web15604.mail.cnb.yahoo.com>

Dear all,
I want to calculate the phonon of diamond surface(001) which is terminated 
  with H [C(001)-(2x1)-H]. I made a 10 layers C slab with 2 layers H on each 
  side, then 8Ang vacuum. Actually I don't know that how thick should the slab 
  and vacuum layer be.
  So I tested the phonon frequences of gamma point. At the beginning, I chose 
  
ecutwfc = 40 
ecutrho = 300
nbnd = 80

diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8

K_POINTS {automatic}
4 2 1 0 0 0

tr2_ph = 1.0d-14,

the acoustic mode frequences(cm-1) were 40.288034, 42.596822, 65.242707 ;
  the highest optical mode frequences(C-H stretching) were 3859.619398, 3860.583787, 3874.784128 , 3877.700862.

Then I use the parameters:

ecutwfc = 50 
ecutrho = 400
nbnd = 80

diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8

K_POINTS {automatic}
4 2 1 0 0 0

tr2_ph = 1.0d-15,

the acoustic mode frequences(cm-1) were -56.563646, -38.181872, 66.896612 ;
the highest optical mode frequences were 3856.407950 , 3857.530358, 3871.827365 , 3874.824054.

And then:

ecutwfc = 50 
ecutrho = 800
nbnd = 80

diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8

K_POINTS {automatic}
4 2 1 0 0 0

tr2_ph = 1.0d-14,

the acoustic mode frequences(cm-1) were 37.081314, 37.875120, 50.049387 ;
  the highest optical mode frequences were 3857.065094 , 3858.075173, 3871.875487, 3874.676259.

Evidently the ecutrho made the acoustic mode frequences tend to 0;

Question:

1.The highest mode should be about 3078 cm-1 (Th.Frauenheim Thin Solid Films 272 (1996) 314-330), while I don't know what makes the optical mode frequences so high, is it because of the thin vacuum layer?

2.How to determine the thickness of the slab and the thickness of the vacuum?

3.I relaxed all the atom in the slab, should I fixed the middle 4 layers (8 atoms)?

Thanks
best regards!

   
  Lijun Zhang

 		
---------------------------------
 ??????-3.5G???20M??
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From marzari at MIT.EDU  Sun Jul 23 18:11:10 2006
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sun, 23 Jul 2006 12:11:10 -0400
Subject: [Pw_forum] How to determine the thickness in surface phonons
 calculation?
In-Reply-To: <20060723122731.57781.qmail@web15604.mail.cnb.yahoo.com>
References: <20060723122731.57781.qmail@web15604.mail.cnb.yahoo.com>
Message-ID: <44C39F9E.5090503@mit.edu>

Lijun Zhang wrote:
> 1.The highest mode should be about 3078 cm-1 (Th.Frauenheim Thin Solid 
> Films 272 (1996) 314-330), while I don't know what makes the optical 
> mode frequences so high, is it because of the thin vacuum layer?

The most likely reason for a 800 cm-1 discrepancy is that the system
you study is different from the one that was experimentally
characterized (provided your calculations are correct, of course).
Maybe the expt one has a different reconstruction, no hydrogen, etc...
Very difficult to say.

> 2.How to determine the thickness of the slab and the thickness of the 
> vacuum?

You increase them, separately, until the quantities you are interested
in do not change anymore. Certain quantities (e.g. the highest optical
frequency) converge fast - certain others (e.g. the zero-point motion
contribution, or the vibrational free energy, integrated on all the
phonons) are much slower to converge.

Making sure that you converge with respect to wfc cutoff, charge density
cutoff, k-point sampling (and smearing, in a metal), vacuum, slab
thickness, self-consistency threshold, and phonon self-consistency
threshold (these last two are *very* critical) is painful, slow, and
*necessary*.

Note that the acoustic frequencies at Gamma
are the most difficult to converge (if I remember well our 2005 PRB
Mounet and Marzari, to get them to 0 +/-1 cm-1 in bulk diamond we
needed to use a cutoff for ultrasoft C of 100 Ry (!), and a dual of 28,
i.e. a charge density cutoff of 2800 Ry). In practice, you never use
such a high cutoff (have a look at out paper for the right numbers), but
you enforce the acoustic sum rules (i.e. renormalize the interatomic
force constants so that if you rigidly translate all atoms, the energy
does not change). After imposing this physical symmetry, you'll find
that the convergence with respect to cutoff is much better behaved.

Of course, sometimes you might need accurate numbers for low frequency
mode that are close to zero but not zero (e.g. some torsional modes in
carbon nanotubes). Then, you just need to painstackingly verify
convergence.

> 3.I relaxed all the atom in the slab, should I fixed the middle 4 layers 
> (8 atoms)?

Depends, again, on what you want to calculate. It might be better
to not fix anything, fix a couple of layers in the middle, or a
couple of layers in the bottom. I usually do not fix anything, so
I have less parameters to worry about (which atoms to fix).

Best luck,

nicola


PS: of course, have a look at the literature to get some sense
of what is needed - the various phonon calculations in slabs
by Claudia Bungaro, for metals, or by Pavone, for semiconductors.


---------------------------------------------------------------------
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 zhrzh123 at 163.com  Mon Jul 24 12:16:01 2006
From: zhrzh123 at 163.com (=?gb2312?B?1cXuo9bH?=)
Date: Mon, 24 Jul 2006 18:16:01 +0800 (CST)
Subject: [Pw_forum] how to get Interatomic force constants
Message-ID: <44C49DE1.0000BA.29829@bj163app94.163.com>

Dear all
 
I calculated Pb2MgTeO6, following example06. But I do not know how to get the IFC?s. As README in example06 tells, the IFC?s are contained in the Pb2MgTeO6.fc file, but in this file there are only ten matrix(see below), represents atom1-atom10.  How can I know the IFC between Pb-O, Te-O, Mg-O, from these matrix?
 
Thanks in advance!
 
Ruizhi Zhang
 
File  Pb2MgTeO6.fc :
4   10  6  7.4000000  0.0000000  2.0000000  0.0000000  0.0000000  0.0000000
           1  'Pb '    188835.295021681     
           2  'Mg '    22146.2242713651     
           3  'Te '    116290.461606016     
           4  'O  '    14581.3292430979     
    1    1      0.0000000      0.0000000      0.0000000
    2    1      0.0000000      0.0000000      0.5000000
    3    3      0.5000000      0.5000000      0.2500000
    4    2      0.5000000      0.5000000      0.7500000
    5    4      0.0000000      0.5000000      0.2500000
    6    4      0.5000000      0.0000000      0.2500000
    7    4      0.5000000      0.5000000      0.0000000
    8    4      0.0000000      0.5000000      0.7500000
    9    4      0.5000000      0.0000000      0.7500000
   10    4      0.5000000      0.5000000      0.5000000
 T
      4.1933979      0.0000000      0.0000000
      0.0000000      4.1933979      0.0000000
      0.0000000      0.0000000      2.8329171
    1
      2.5435018      0.0000000      0.0000000
      0.0000000      2.5435018      0.0000000
      0.0000000      0.0000000      1.0565631
    2
      4.8855740      0.0000000      0.0000000
      0.0000000      4.8855740      0.0000000
      0.0000000      0.0000000      1.4231015
    3
      7.1430642      0.0000000      0.0000000
      0.0000000      7.1430642      0.0000000
      0.0000000      0.0000000      1.6769868
    4
      2.1843092      0.0000000      0.0000000
      0.0000000      2.1843092      0.0000000
      0.0000000      0.0000000      0.9994853
    5
     -3.1560227      0.0000000      0.0000000
      0.0000000     -2.9150001      0.0000000
      0.0000000      0.0000000     -1.0074367
    6
     -2.9150001      0.0000000      0.0000000
      0.0000000     -3.1560227      0.0000000
      0.0000000      0.0000000     -1.0074367
    7
     -2.6919408      0.0000000      0.0000000
      0.0000000     -2.6919408      0.0000000
      0.0000000      0.0000000     -0.5388230
    8
     -2.3280761      0.0000000      0.0000000
      0.0000000     -3.1469200      0.0000000
      0.0000000      0.0000000     -0.9853135
    9
     -3.1469200      0.0000000      0.0000000
      0.0000000     -2.3280761      0.0000000
      0.0000000      0.0000000     -0.9853135
   10
     -2.5184896      0.0000000      0.0000000
      0.0000000     -2.5184896      0.0000000
      0.0000000      0.0000000     -0.6318133
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From lukethulin at netscape.net  Mon Jul 24 14:34:52 2006
From: lukethulin at netscape.net (Luke Thulin)
Date: Mon, 24 Jul 2006 08:34:52 -0400
Subject: [Pw_forum] cdiaghg : error # 195
Message-ID: <44C4BE6C.2040405@netscape.net>

Hello everyone,

Does anyone know the cause of this:

from cdiaghg : error # 195
info =/= 0

The scf calculation was successful but the nscf calculation terminated 
almost immediately with this error.

Thanks,
Luke


From eyvaz_isaev at yahoo.com  Mon Jul 24 15:17:26 2006
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 24 Jul 2006 06:17:26 -0700 (PDT)
Subject: [Pw_forum] cdiaghg : error # 195
In-Reply-To: <44C4BE6C.2040405@netscape.net>
Message-ID: <20060724131726.75976.qmail@web60317.mail.yahoo.com>

Hi,

Please have a look at page 52 of the users guide in
/Doc. If you  do not have  a users-guide.pdf file just
type pdflatex users-guide.tex.

Bests,
Eyvaz.


--- Luke Thulin <lukethulin at netscape.net> wrote:

> Hello everyone,
> 
> Does anyone know the cause of this:
> 
> from cdiaghg : error # 195
> info =/= 0
> 
> The scf calculation was successful but the nscf
> calculation terminated 
> almost immediately with this error.
> 
> Thanks,
> Luke
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


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From ezadshojaee at hotmail.com  Mon Jul 24 15:57:50 2006
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Mon, 24 Jul 2006 13:57:50 +0000
Subject: [Pw_forum] apout phonon calculation
Message-ID: <BAY124-F1913DD429194F99325CB96AA650@phx.gbl>

hi
can anyone tell me how should i understand how many  k-point is enough for 
phonon calculation?
( in input of ph.x )as you know it takes a lot of time for any k-point and i 
can not examine easily.

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From giannozz at nest.sns.it  Mon Jul 24 16:32:47 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 24 Jul 2006 16:32:47 +0200
Subject: [Pw_forum] Where to find old format pseudopotential files?
In-Reply-To: <1152787083.11340.8.camel@hopper.fisica>
References: <1152787083.11340.8.camel@hopper.fisica>
Message-ID: <200607241632.47194.giannozz@nest.sns.it>

On Thursday 13 July 2006 12:38, Jos? Rui Faustino de Sousa wrote:

> Where to find old format pseudopotential files? [...]
> I have tried the PWscf website, under older version downloads the links
> are there, but all the links (at least all that I have tried) to
> www.sissa.it seem to be dead. 

unfortunately they ARE dead: when the web site was moved to another
server, something was not moved to the new site and eventually 
disappeared from the old site. RIP. 

> Versions prior to 1.2.* seem to be unavailable too.

see above. These are not lost, though: there should be copies somewhere,
if really needed

> Some documentation would be nice too... Corrections to
> 
<http://www.tddft.org/programs/octopus/wiki/index.php/Developers_Manual:Pp_reference#PWscf>
> would be very welcome. 

it looks reasonably correct. For the core correction:
  rho_core(r) = (a_nlcc + b_nlcc*r^2) exp ( -alpha_nlcc*r^2)

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy



From eyvaz_isaev at yahoo.com  Mon Jul 24 16:33:27 2006
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 24 Jul 2006 07:33:27 -0700 (PDT)
Subject: [Pw_forum] cdiaghg : error # 195
In-Reply-To: <20060724131726.75976.qmail@web60317.mail.yahoo.com>
Message-ID: <20060724143327.7865.qmail@web60317.mail.yahoo.com>

Just one addition. I mean /Doc and users-gide.tex for
v3.1. They might be different for others.

Bests,
Eyvaz.



--- Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:

> Hi,
> 
> Please have a look at page 52 of the users guide in
> /Doc. If you  do not have  a users-guide.pdf file
> just
> type pdflatex users-guide.tex.
> 
> Bests,
> Eyvaz.
> 
> 
> --- Luke Thulin <lukethulin at netscape.net> wrote:
> 
> > Hello everyone,
> > 
> > Does anyone know the cause of this:
> > 
> > from cdiaghg : error # 195
> > info =/= 0
> > 
> > The scf calculation was successful but the nscf
> > calculation terminated 
> > almost immediately with this error.
> > 
> > Thanks,
> > Luke
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> 
> __________________________________________________
> Do You Yahoo!?
> Tired of spam?  Yahoo! Mail has the best spam
> protection around 
> http://mail.yahoo.com 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 


From lukethulin at netscape.net  Mon Jul 24 16:52:13 2006
From: lukethulin at netscape.net (Luke Thulin)
Date: Mon, 24 Jul 2006 10:52:13 -0400
Subject: [Pw_forum] cdiaghg : error # 195
In-Reply-To: <20060724143327.7865.qmail@web60317.mail.yahoo.com>
References: <20060724143327.7865.qmail@web60317.mail.yahoo.com>
Message-ID: <44C4DE9D.1070404@netscape.net>

I think my trouble is from the atomic positions, since I am trying to 
model a strained crystal.  The manual says that could cause the error.  
I just thought it was odd that the scf calculation had no trouble.  I 
made the convergence threshold (ethr) more stringent for the nscf and 
there was no error this time.  Does that make any sense?

Thanks,
Luke

eyvaz_isaev at yahoo.com wrote:

>Just one addition. I mean /Doc and users-gide.tex for
>v3.1. They might be different for others.
>
>Bests,
>Eyvaz.
>
>
>
>--- Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>
>  
>
>>Hi,
>>
>>Please have a look at page 52 of the users guide in
>>/Doc. If you  do not have  a users-guide.pdf file
>>just
>>type pdflatex users-guide.tex.
>>
>>Bests,
>>Eyvaz.
>>
>>
>>--- Luke Thulin <lukethulin at netscape.net> wrote:
>>
>>    
>>
>>>Hello everyone,
>>>
>>>Does anyone know the cause of this:
>>>
>>>from cdiaghg : error # 195
>>>info =/= 0
>>>
>>>The scf calculation was successful but the nscf
>>>calculation terminated 
>>>almost immediately with this error.
>>>
>>>Thanks,
>>>Luke
>>>_______________________________________________
>>>Pw_forum mailing list
>>>Pw_forum at pwscf.org
>>>http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>      
>>>
>>__________________________________________________
>>Do You Yahoo!?
>>Tired of spam?  Yahoo! Mail has the best spam
>>protection around 
>>http://mail.yahoo.com 
>>_______________________________________________
>>Pw_forum mailing list
>>Pw_forum at pwscf.org
>>http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>    
>>
>
>
>__________________________________________________
>Do You Yahoo!?
>Tired of spam?  Yahoo! Mail has the best spam protection around 
>http://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 giannozz at nest.sns.it  Mon Jul 24 17:13:40 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 24 Jul 2006 17:13:40 +0200
Subject: [Pw_forum] cdiaghg : error # 195
In-Reply-To: <44C4DE9D.1070404@netscape.net>
References: <20060724143327.7865.qmail@web60317.mail.yahoo.com> <44C4DE9D.1070404@netscape.net>
Message-ID: <200607241713.40888.giannozz@nest.sns.it>

On Monday 24 July 2006 16:52, Luke Thulin wrote:

> I think my trouble is from the atomic positions, since I am trying to
> model a strained crystal.  The manual says that could cause the error.

the manual doesn't say anything like this

> I just thought it was odd that the scf calculation had no trouble.  I
> made the convergence threshold (ethr) more stringent for the nscf
> and there was no error this time.  Does that make any sense?

no, it doesn't
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From lukethulin at netscape.net  Mon Jul 24 17:19:00 2006
From: lukethulin at netscape.net (Luke Thulin)
Date: Mon, 24 Jul 2006 11:19:00 -0400
Subject: [Pw_forum] cdiaghg : error # 195
In-Reply-To: <200607241713.40888.giannozz@nest.sns.it>
References: <20060724143327.7865.qmail@web60317.mail.yahoo.com> <44C4DE9D.1070404@netscape.net> <200607241713.40888.giannozz@nest.sns.it>
Message-ID: <44C4E4E4.5070205@netscape.net>

I am referring to page 52 of the manual that says pw.x stops with error:

serious error in data, such as bad atomic positions or bad crystal 
structure/supercell;

So I was guessing that the strain was causing bad atomic positions.  
Anyway, I think I should start this case over from scratch in case I did 
something else wrong that I am overlooking.
Luke

giannozz at nest.sns.it wrote:

>On Monday 24 July 2006 16:52, Luke Thulin wrote:
>
>  
>
>>I think my trouble is from the atomic positions, since I am trying to
>>model a strained crystal.  The manual says that could cause the error.
>>    
>>
>
>the manual doesn't say anything like this
>
>  
>
>>I just thought it was odd that the scf calculation had no trouble.  I
>>made the convergence threshold (ethr) more stringent for the nscf
>>and there was no error this time.  Does that make any sense?
>>    
>>
>
>no, it doesn't
>  
>
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From giannozz at nest.sns.it  Mon Jul 24 18:09:26 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 24 Jul 2006 18:09:26 +0200
Subject: [Pw_forum] Layer projected partial density of states
In-Reply-To: <39342.202.41.111.151.1152183018.squirrel@202.41.111.151>
References: <20060706054632.1152.92415.Mailman@democritos.sissa.it> <39342.202.41.111.151.1152183018.squirrel@202.41.111.151>
Message-ID: <200607241809.26052.giannozz@nest.sns.it>

On Thursday 06 July 2006 12:50, aarti srirangarajan wrote:

> 2) Another paper mentions about Partial density of states near each atom ,
> how does one do that?

you can project the density of states on atomic orbitals: see example 08

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Mon Jul 24 18:15:53 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 24 Jul 2006 18:15:53 +0200
Subject: [Pw_forum] Input file for cp.x system of C(111)2x1: diagonalization failed
In-Reply-To: <560bcca0607120912s70eff8f7p8ba9b4b984e1f68a@mail.gmail.com>
References: <560bcca0607120912s70eff8f7p8ba9b4b984e1f68a@mail.gmail.com>
Message-ID: <200607241815.53763.giannozz@nest.sns.it>

On Wednesday 12 July 2006 18:13, Tim Teatro wrote:

> I have been trying to get a C or Si (111) 2x1 surface to work in cp
> for some time [...]  got the following error:
>    ....
>   from rhoofr: total integrated electronic density
>   in g-space =   96.000000   in r-space =  96.000000
> [...]
>      from  dspev_drv  : error #        47
>      diagonalization failed

it could be a problem in iterative orthonormalization. You should 
do a few steps with Gram-Schmid orthonormalization, or with a 
small time step, then move to iterative orthonormalization with 
a larger time step (the largest that makes the calculation stable). 
Did you do that?

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Mon Jul 24 18:25:12 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 24 Jul 2006 18:25:12 +0200
Subject: [Pw_forum] Crash when running pw.x for relaxing a structure
In-Reply-To: <000f01c6aa53$f8073ff0$1d00a8c0@solarflare>
References: <000f01c6aa53$f8073ff0$1d00a8c0@solarflare>
Message-ID: <200607241825.12293.giannozz@nest.sns.it>

On Tuesday 18 July 2006 12:21, Huiqun Zhou wrote:

> I'm doing structural optimization for chromite with calcium ferrite
> structure while changing b/a and c/a at fixed volume. But for every 
> run with different pair of b/a and c/a, I alway got following error 
> after 3-5 rounds of SCF calculations:

>      Writing output data file fecr2o4-cf-relax.save
>
>      second order charge density extrapolation
> rank 1 in job 170  woodcrest_32906   caused collective abort of all ranks
>   exit status of rank 1: return code 220

> The job was running parallely on one compute node with 4 CPU cores
> (Intel woodcrest).
>
> Did I do anything wrong?

difficult to say. Is it reproducible? does it happen on other machines
or with other compilers or in serial execution ? If it is not reproducible 
it may not be related to the code itself

P.
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Mon Jul 24 18:30:05 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 24 Jul 2006 18:30:05 +0200
Subject: [Pw_forum] AlAs in field
In-Reply-To: <55672.152.14.74.117.1153493885.squirrel@webmail.ncsu.edu>
References: <55672.152.14.74.117.1153493885.squirrel@webmail.ncsu.edu>
Message-ID: <200607241830.05082.giannozz@nest.sns.it>

On Friday 21 July 2006 16:58, Vivek Ranjan wrote:

> I am trying do a calculation of AlAs in electric field.
> I have attached the input and output files with this mail.

have you?

> In addition to the output file, I also get the following error message :

> ERROR: 0032-184 MPI was not finalized  in routine unknown, task 14
> [...]
> Can someone comment, what is the mistake ?

a "stop" without a preceding call to "mpi_finalize":
ugly but harmless in itself. Why, it is hard to say 
without a specific example.

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From niuyingli at yahoo.com.cn  Mon Jul 24 19:40:46 2006
From: niuyingli at yahoo.com.cn (=?gb2312?q?=D3=A2=C0=FB=20=C5=A3?=)
Date: Tue, 25 Jul 2006 01:40:46 +0800 (CST)
Subject: [Pw_forum] Re: How to determine the thickness in surface phonons calculation?
Message-ID: <20060724174046.36877.qmail@web15603.mail.cnb.yahoo.com>

Prof Nicola Marzari,
  Thanks very much for your help!
  
  I am Yingli Niu. My mailbox didn't deliver the mail
to the forum. So I used Lijun Zhang's mailbox. Now I
change a mailbox.
  
  I have test the vacuum thickness and other
parameters, for 14 layers C(2x1) and 2 layers H:
the vacuum thickness is 10 Ang.
    nat       = 32,
    ntyp      = 2,
    ecutwfc   = 50,
    ecutrho   = 600,
    nbnd      = 90
 
    diagonalization='david'
    conv_thr    = 1.0d-8

    C  12.0107 C_GGA.af
    H  1.00794 H.pbe-van_bm.UPF

    K_POINTS {automatic}
      4 2 1 0 0 0
    EOF

    tr2_ph=1.0d-14,

And I get the frequences:
     omega( 1) =      -1.271939 [THz] =     -42.427596
[cm-1]
     omega( 2) =       0.605728 [THz] =      20.205038
[cm-1]
     omega( 3) =       0.675694 [THz] =      22.538880
[cm-1]
     ......
     omega(93) =      89.296054 [THz] =    2978.615556
[cm-1]
     omega(94) =      89.322861 [THz] =    2979.509737
[cm-1]
     omega(95) =      89.993780 [THz] =    3001.889321
[cm-1]
     omega(96) =      90.062173 [THz] =    3004.170679
[cm-1]

   It's clearly that two sides of the slab interact
each other. So the highest optical frequences become
so high when then vacuum thickness is equal to 8 Ang.
Now I change it to 10 Ang, then the frequences reduce.
Surely according to Prof Nicola Marzari's advice, I
should do painful, slow, and *necessary* convergence
test.
    
   I have read the article of Prof  Claudia Bungaro,
Surface lattice dynamics of Mg(0001), PRB
62,17012,(2000).
A periodically repeated slab geometry with
Mg(0001)slabs of nine atomic layers separated by a
vacuum region of 13 &#197; (equivalent to five atomic
layers) was utilized to study the surface. Then he
calculated the phonons of the slab. 
******
    What's the nature of the phonons of the slab?
Couldn't we separate the surface modes from the bulk
modes in the thin slab model?
******    
    Prof Nicola Marzari built a thicker slab in order
to separate the surface modes from the bulk modes. He
said:

    The dynamical matrix was built up of a much
thicker slab by inserting a number of bulk layers in
the middle of the ninelayer slab. In particular, the
force constants for the interactions of atoms in the
first five surface layers are those calculated for the
nine-layer slab; all the others are described by the
bulk force constants. In this way we can calculate the
phonon dispersion and the corresponding atomic
vibrations for a slab of Mg(0001) as thick as
desired.To describe the lattice dynamics of the
surface, we have used a slab of 63 Mg layers that is
thick enough to decouple completely the surface
vibrations localized at the two opposite surfaces of
the slab.

    So,he built a "64 bulk layers" + "9 surface
layers", then insert the constant into the case.fc. 
******
    Can anyone tell me the details about insertion
skills? Should the 64 bulk layers be in the middle of
the 9 surface layers(where is the middle of 9 surface
layers)? I think I should build up a bulk primitive
unit cell first,then calculate the bulk force constant
with large grids as I want, e.g. 32*32*1(or 32*32*32 ?
),and I can get the bulk force constants. The surface
force constants will be the ones which was calculated
in the 9-layer slab. Then how can I get the force
constant between the bulk and the surface?  If I get
all the force constants of the slab, I can calculate
the phonon frequences at any qpoint in the q-space.
******


		
___________________________________________________________ 
????????-3.5G???20M??? 
http://cn.mail.yahoo.com


From zhufengcc at gmail.com  Mon Jul 24 19:47:49 2006
From: zhufengcc at gmail.com (feng zhu)
Date: Tue, 25 Jul 2006 01:47:49 +0800
Subject: [Pw_forum] about ph.x calculation on system with symmetry
Message-ID: <5b273e100607241047pa63377bu436a94ce9a093ab5@mail.gmail.com>

Dear All,

I want to do phonon calculation on an adsorption system with symmetry. So I
did some test calculations below.

I did a test calculation on a system, say H2O in the cubic cell, with
ph.xand only gamma point (both in scf and phonon ).
At first, I calculated all the representations. Then ph.x calculated 3*3=9
representations (9 SCF calcuclation).
But why not calculated only 6 representations because of the symmetry?

Then I set nat_todo=1 and let only the first H atom to move. But the program
calculated both two H atoms, and 6 representations (for 2 H ) are
calculated.
Why not only calculated only the first 3 representations of the first
H? (nrapp can be used to fix the representations to be done, this may be a
resolution for this problem?)

Thank you for your reply in advance!

Yours,
zhu
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From etabel at hotmail.com  Mon Jul 24 21:49:57 2006
From: etabel at hotmail.com (Eric Abel)
Date: Mon, 24 Jul 2006 15:49:57 -0400
Subject: [Pw_forum] apout phonon calculation
In-Reply-To: <BAY124-F1913DD429194F99325CB96AA650@phx.gbl>
Message-ID: <BAY105-F3045F869A71CE9ED396B8D4650@phx.gbl>

Hi Ezad,

I performed a phonon calculation first using just a single k-point, then I 
tried using a 2x2x2 grid, and compared these to eachother, then to 
experiment, and found that 2x2x2 went a long way to describing the system.  
If you play around with the Al example (example 2), you find that actually 
2x2x2 already does a good job at producing the correct al phonon dispersion 
curves and DOS.  I realize that the phonon calculations are lengthy, but if 
it were easy, everybody would be doing it, right?

Eric


>From: "Ezad Shojaee" <ezadshojaee at hotmail.com>
>Reply-To: pw_forum at pwscf.org
>To: Pw_forum at pwscf.org
>Subject: [Pw_forum] apout phonon calculation
>Date: Mon, 24 Jul 2006 13:57:50 +0000
>
>hi
>can anyone tell me how should i understand how many  k-point is enough for 
>phonon calculation?
>( in input of ph.x )as you know it takes a lot of time for any k-point and 
>i can not examine easily.
>
>_________________________________________________________________
>Express yourself instantly with MSN Messenger! Download today it's FREE! 
>http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum




From marzari at MIT.EDU  Mon Jul 24 22:18:48 2006
From: marzari at MIT.EDU (Nicola Marzari)
Date: Mon, 24 Jul 2006 16:18:48 -0400
Subject: [Pw_forum] apout phonon calculation
In-Reply-To: <BAY105-F3045F869A71CE9ED396B8D4650@phx.gbl>
References: <BAY105-F3045F869A71CE9ED396B8D4650@phx.gbl>
Message-ID: <44C52B28.6040304@mit.edu>

Eric Abel wrote:
> Hi Ezad,
> 
> I performed a phonon calculation first using just a single k-point, then 
> I tried using a 2x2x2 grid, and compared these to eachother, then to 
> experiment, and found that 2x2x2 went a long way to describing the 
> system.  If you play around with the Al example (example 2), you find 
> that actually 2x2x2 already does a good job at producing the correct al 
> phonon dispersion curves and DOS.  I realize that the phonon 
> calculations are lengthy, but if it were easy, everybody would be doing 
> it, right?
> 
> Eric


Dear Eric,

some caveats. 2x2x2 is a very very coarse sampling for a system
with 1 atom per unit cell (bulk fcc Al). By using a large smearing,
and thanks to the fact that Al is very close to a free-electron gas,
you'll probably get decent results, but this is an exception, rather
than the rule.

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 marzari at MIT.EDU  Mon Jul 24 22:24:02 2006
From: marzari at MIT.EDU (Nicola Marzari)
Date: Mon, 24 Jul 2006 16:24:02 -0400
Subject: [Pw_forum] Re: How to determine the thickness in surface phonons
 calculation?
In-Reply-To: <20060724174046.36877.qmail@web15603.mail.cnb.yahoo.com>
References: <20060724174046.36877.qmail@web15603.mail.cnb.yahoo.com>
Message-ID: <44C52C62.9000101@mit.edu>

?? ? wrote:

>     Can anyone tell me the details about insertion
> skills? 

Have a look at Claudia Bungaro's PhD:
http://www.sissa.it/cm/phd.php#1995

			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 vranjan at ncsu.edu  Mon Jul 24 23:55:01 2006
From: vranjan at ncsu.edu (Vivek Ranjan)
Date: Mon, 24 Jul 2006 17:55:01 -0400 (EDT)
Subject: [Pw_forum] AlAs in field
In-Reply-To: <55672.152.14.74.117.1153493886.squirrel@webmail.ncsu.edu>
References: <55672.152.14.74.117.1153493886.squirrel@webmail.ncsu.edu>
Message-ID: <39777.152.14.74.117.1153778101.squirrel@webmail.ncsu.edu>

I am sorry, the earlier mail did not contain the input and ouput files.
I have attached the same in this mail.

Thank you.


Hi !

I am trying do a calculation of AlAs in electric field. I have attached
the input and output files with this mail.

There is a corresponding example in abinit for the same system. So, I
wanted to reproduce the results mentioned on abinit website.

In addition to the output file, I also get the following error message :



No match.
ATTENTION: 0031-408  16 tasks allocated by LoadLeveler, continuing...
ATTENTION: 0031-408  16 tasks allocated by LoadLeveler, continuing...
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 14
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 1
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 2
                      :
                      :
                      :
ERROR: 0032-184 MPI was not finalized  in routine unknown, task 16


Can someone comment, what is the mistake ?

Thank you.
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From ivan_lkc2 at hotmail.com  Tue Jul 25 05:48:38 2006
From: ivan_lkc2 at hotmail.com (Ivan Lou)
Date: Tue, 25 Jul 2006 11:48:38 +0800
Subject: [Pw_forum] Problem with example02 - ph.x not working
Message-ID: <BAY112-F216D1AC9DF6C468E37760ED65A0@phx.gbl>

Hi,

I am using Quantum-Espresso 3.1.1. I have installed the program with "make 
all", but when I run the example02, the example will freeze whenever ph.x is 
being called. This problem will not exist when I run example01 and 
example03. I have checked the processor status using "ps" and "top", and I 
found that there is no problem when running the "pw.x", but when running the 
"ph.x", the CPU is always 100% full-load but never finish running ph.x. I 
had to manually kill ph.x anyway. There is no warning message appearing on 
the screen or in the output files of example02. What is the problem with the 
ph.x?

******************** here is the result seen on the screen ***************
/home/s800000/espresso-3.1.1/examples/example02 : starting

This example shows how to use pw.x and ph.x to calculate phonon
frequencies at Gamma and X for Si and C in the diamond structure and
for fcc-Ni.

  executables directory: /home/s800000/espresso-3.1.1/bin
  pseudo directory:      /home/s800000/espresso-3.1.1/pseudo
  temporary directory:   /home/s800000/tmp

  checking that needed directories and files exist... done

  running pw.x as:  /home/s800000/espresso-3.1.1/bin/pw.x
  running ph.x as:  /home/s800000/espresso-3.1.1/bin/ph.x

  cleaning /home/s800000/tmp... done
  running the scf calculation... done
  running the phonon calculation at Gamma...
***************************************
That is where the example02 freeze and will not continue no matter how long 
I wait. Thank you very much for your help!


Ivan




From niuyingli at yahoo.com.cn  Tue Jul 25 08:42:37 2006
From: niuyingli at yahoo.com.cn (=?gb2312?q?=D3=A2=C0=FB=20=C5=A3?=)
Date: Tue, 25 Jul 2006 14:42:37 +0800 (CST)
Subject: [Pw_forum] Re: How to determine the thickness in surface phonons calculation?
In-Reply-To: <20060725034901.30156.12172.Mailman@democritos.sissa.it>
Message-ID: <20060725064237.61872.qmail@web15604.mail.cnb.yahoo.com>

Prof Nicola,
  Thank you! Thank you very much!!!
  And thanks a lot for Dr.Claudia Bungaro's PhD paper.
  Now I kown how to insert the bulk constants in to
the slab.
  One more question, I want to calculate the el-ph
interaction of a metal surface next step. If I use a
normal method in pwscf, I will get interaction between
all phonons(surface+resonance+bulk) and all
electrons(surface+resonance+bulk).If I want to analyse
the el-ph interaction at surface, should I selected
the surface phonons and surface electrons out? Does it
means that I should modify the pwscf source files? May
I specify the phonon mode of some special q point,
then calculate the lamda(q,v) with the surface
electrons?
  Are there any articles about these?
Thanks
Best regards

Yingli Niu
 
>>     Can anyone tell me the details about insertion
>> skills? 

>Have a look at Claudia Bungaro's PhD:
>http://www.sissa.it/cm/phd.php#1995




		
___________________________________________________________ 
??????-3.5G???20M?? 
http://cn.mail.yahoo.com/


From giannozz at nest.sns.it  Tue Jul 25 08:59:03 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 25 Jul 2006 08:59:03 +0200
Subject: [Pw_forum] Problem with example02 - ph.x not working
In-Reply-To: <BAY112-F216D1AC9DF6C468E37760ED65A0@phx.gbl>
References: <BAY112-F216D1AC9DF6C468E37760ED65A0@phx.gbl>
Message-ID: <200607250859.03631.giannozz@nest.sns.it>

On Tuesday 25 July 2006 05:48, Ivan Lou wrote:

> I am using Quantum-Espresso 3.1.1. I have installed the program with 
> "make all", but when I run the example02, the example will freeze 
> whenever ph.x is being called. 

compiler?
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From jrfsousa at teor.fis.uc.pt  Tue Jul 25 18:59:17 2006
From: jrfsousa at teor.fis.uc.pt (=?ISO-8859-1?Q?Jos=E9?= Rui Faustino de Sousa)
Date: Tue, 25 Jul 2006 17:59:17 +0100
Subject: [Pw_forum] Where to find old format pseudopotential files?
In-Reply-To: <200607241632.47194.giannozz@nest.sns.it>
References: <1152787083.11340.8.camel@hopper.fisica>
	 <200607241632.47194.giannozz@nest.sns.it>
Message-ID: <1153846757.16751.8.camel@hopper.fisica>

On Mon, 2006-07-24 at 16:32 +0200, Paolo Giannozzi wrote:
> On Thursday 13 July 2006 12:38, Jos? Rui Faustino de Sousa wrote:

> it looks reasonably correct.
> 

Thank you very much for taking the time to look at that.

>  For the core correction:
>   rho_core(r) = (a_nlcc + b_nlcc*r^2) exp ( -alpha_nlcc*r^2)
> 

Do you know any citation to that formula? And, by the way, for the
scheme to construct the radial logarithmic grid?

Thank you very much.

Best regards
Jos? Rui

P.S.- Your notes on pseudopotential generation have been very handy!





From marzari at MIT.EDU  Tue Jul 25 19:17:20 2006
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 25 Jul 2006 13:17:20 -0400
Subject: [Pw_forum] Re: How to determine the thickness in surface phonons
 calculation?
In-Reply-To: <20060725064237.61872.qmail@web15604.mail.cnb.yahoo.com>
References: <20060725064237.61872.qmail@web15604.mail.cnb.yahoo.com>
Message-ID: <44C65220.7040805@mit.edu>

Dear Yingli Niu,

I do not have a straightforward answer - it depends also a lot
on what you want the el-ph for, or why.

My inclination would be this - for any given phonon, the
electron-phonon coupling is given by an integration over
the BZ (see e.g. Mauri 1996 PRL, Eq 2). So, you can always
select, one at a time, surface phonons that interest you.

Then, it's less clear what to do. You could e.g. calculate the
max-loc Wannier functions for the system, and then use only the
ones that sit on the surface to construct, via Bloch sums, the
u_nk's (i.e. the periodic part of the Bloch orbitals) that go
in Eq. 2 above. Or you could directly transform the integral
of Eq 2 into a max-loc representation, then keep only stuff
that is on the surface of the slab.

It's not terribly complicate, but if you are a newcomer to
the field, it requires a lot of homework with the codes.

Both Feliciano Giustino and Ivo Souza, in Berkeley,
might be working at related projects.

nicola


?? ? wrote:
> Prof Nicola,
>   Thank you! Thank you very much!!!
>   And thanks a lot for Dr.Claudia Bungaro's PhD paper.
>   Now I kown how to insert the bulk constants in to
> the slab.
>   One more question, I want to calculate the el-ph
> interaction of a metal surface next step. If I use a
> normal method in pwscf, I will get interaction between
> all phonons(surface+resonance+bulk) and all
> electrons(surface+resonance+bulk).If I want to analyse
> the el-ph interaction at surface, should I selected
> the surface phonons and surface electrons out? Does it
> means that I should modify the pwscf source files? May
> I specify the phonon mode of some special q point,
> then calculate the lamda(q,v) with the surface
> electrons?
>   Are there any articles about these?
> Thanks
> Best regards
> 
> Yingli Niu


-- 
---------------------------------------------------------------------
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 etabel at hotmail.com  Wed Jul 26 00:19:05 2006
From: etabel at hotmail.com (Eric Abel)
Date: Tue, 25 Jul 2006 18:19:05 -0400
Subject: [Pw_forum] Phonon calculation references
In-Reply-To: <44C52B28.6040304@mit.edu>
Message-ID: <BAY105-F27304D4E554D8E750F1E0D45A0@phx.gbl>

I was wondering if anyone could point me to some references on the theory 
behind ph.x, i.e. how to calculate a dynmaical matrix from the results of a 
scf calculation.  Basically I would like to try to understand the nuts and 
bolts of the program, and therefore some background theory is of necessity.

Thanks,

Eric




From marzari at MIT.EDU  Wed Jul 26 00:32:14 2006
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 25 Jul 2006 18:32:14 -0400
Subject: [Pw_forum] Phonon calculation references
In-Reply-To: <BAY105-F27304D4E554D8E750F1E0D45A0@phx.gbl>
References: <BAY105-F27304D4E554D8E750F1E0D45A0@phx.gbl>
Message-ID: <44C69BEE.3030500@mit.edu>


There is a Review of Modern Physics by Baroni et al that is the most
complete reference. The phonon PRB of 1991 is very complete on
technicalities.

The "Handbook of Materials Modeling" has also a recent and concise 
review, that happens to be freely available in the sample pages
section:

http://www.springer.com/east/home/physics?SGWID=5-10100-22-48576847-detailsPage=ppmmedia|samplePages

nicola


Eric Abel wrote:
> I was wondering if anyone could point me to some references on the 
> theory behind ph.x, i.e. how to calculate a dynmaical matrix from the 
> results of a scf calculation.  Basically I would like to try to 
> understand the nuts and bolts of the program, and therefore some 
> background theory is of necessity.
> 
> Thanks,
> 
> Eric
> 
> 
> _______________________________________________
> 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 niuyingli at yahoo.com.cn  Wed Jul 26 04:18:14 2006
From: niuyingli at yahoo.com.cn (=?gb2312?q?=D3=A2=C0=FB=20=C5=A3?=)
Date: Wed, 26 Jul 2006 10:18:14 +0800 (CST)
Subject: [Pw_forum] Re: How to determine the thickness in surface phonons calculation?
Message-ID: <20060726021819.94188.qmail@web15606.mail.cnb.yahoo.com>

Dear Prof Nicola Marzari,
  Sorry about the indistinct questions!
  I want to calculate the superconducting Tc of
surface or  thin film. So I need to calculate the
el-ph matrices and el-ph constants. It is necessary to
distinguish the contribution from bulk to the
contribution from surface. Am I right? Then I can
analyze why the Tc of film specimen is different from
the bulk specimen.
  As you said, I am a newcomer in the field, and have
to do lots of homework about physics and computation.
And again thank you very much for your help in
patience.

Best regards!

Yingli Niu


		
___________________________________________________________ 
??????-3.5G???20M?? 
http://cn.mail.yahoo.com/


From niuyingli at yahoo.com.cn  Wed Jul 26 04:18:25 2006
From: niuyingli at yahoo.com.cn (=?gb2312?q?=D3=A2=C0=FB=20=C5=A3?=)
Date: Wed, 26 Jul 2006 10:18:25 +0800 (CST)
Subject: [Pw_forum] Re: How to determine the thickness in surface phonons calculation?
Message-ID: <20060726021825.7021.qmail@web15610.mail.cnb.yahoo.com>

Dear Prof Nicola Marzari,
  Sorry about the indistinct questions!
  I want to calculate the superconducting Tc of
surface or  thin film. So I need to calculate the
el-ph matrices and el-ph constants. It is necessary to
distinguish the contribution from bulk to the
contribution from surface. Am I right? Then I can
analyze why the Tc of film specimen is different from
the bulk specimen.
  As you said, I am a newcomer in the field, and have
to do lots of homework about physics and computation.
And again thank you very much for your help in
patience.

Best regards!

Yingli Niu


		
___________________________________________________________ 
????????-3.5G???20M??? 
http://cn.mail.yahoo.com


From giannozz at nest.sns.it  Wed Jul 26 08:31:53 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 26 Jul 2006 08:31:53 +0200
Subject: [Pw_forum] Where to find old format pseudopotential files?
In-Reply-To: <1153846757.16751.8.camel@hopper.fisica>
References: <1152787083.11340.8.camel@hopper.fisica> <200607241632.47194.giannozz@nest.sns.it> <1153846757.16751.8.camel@hopper.fisica>
Message-ID: <200607260831.53398.giannozz@nest.sns.it>

On Tuesday 25 July 2006 18:59, Jos? Rui Faustino de Sousa wrote:

> >  For the core correction:
> >   rho_core(r) = (a_nlcc + b_nlcc*r^2) exp ( -alpha_nlcc*r^2)
>
> Do you know any citation to that formula? 

there is nothing to cite: it is a simple formula that does a lousy
fit of the tail of the core charge. As the chemists say, "you can fit
any function with three gaussians", but one is not enough. I don't 
recommand using it.

> And, by the way, for the scheme to construct the radial logarithmic grid?

as above: there is nothing to cite. The radial logarithmic grid that doesn't
start from r=0 makes no sense, but it has always been there and the 
atomic code is based on it, so it is not even simple to get rid of it. Its
usage for pseudopotentials makes even less sense but it is simpler 
to use the same grid for the atom and for the pseudoatom.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From etabel at hotmail.com  Wed Jul 26 19:42:14 2006
From: etabel at hotmail.com (Eric Abel)
Date: Wed, 26 Jul 2006 13:42:14 -0400
Subject: [Pw_forum] phonon calculation q-grid
Message-ID: <BAY105-F23EDFC399ED6B077F84782D45B0@phx.gbl>

I wanted to address the question dealing with q-grid density, since this is 
also an issue of interest to me.  I've been reading the literature, and 
unless I'm mistaken, the choice of q-grid density along
each principle direction is an indication of the length scale of the 
interatomic forces.  So if, for instance, one only wanted to take into 
account nearest neighbor interactions, with distance d, then the q-spacing 
along that direction would only have to be 2\pi/d, correct?  So calculating 
D at gamma, and then at q=0.5, would correspond to a force constant with a 
range spanning ~2 unit cells...or am I way off base here?

Eric




From lanhaiping at gmail.com  Thu Jul 27 20:50:57 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Fri, 28 Jul 2006 02:50:57 +0800
Subject: [Pw_forum] CRASH for bands.x calculation
In-Reply-To: <1153480018.44c0b552cbaa1@webmail.sissa.it>
References: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>
	 <1153480018.44c0b552cbaa1@webmail.sissa.it>
Message-ID: <c92002fa0607271150h454e4992ga34b83b577508041@mail.gmail.com>

Dear Andrea

my  version is 3.0.. I should then update it ..

Thank you

Regards,

Hai-Ping


On 7/21/06, Andrea Dal Corso <dalcorso at sissa.it> wrote:
>
> Which version of PW are you using? If it is 3.1 or later, please post
> your input files.
>
> Andrea
>
>
> Quoting lan haiping <lanhaiping at gmail.com>:
>
> > Hi, All.
> >
> >   I came to running crash for bands.x again, with CRASH information:
> >
> > *
> >
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      task #         0
> >      from punch_band : error #         5
> >       increase maxdeg
> >
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > *
> > Would you please help me ? Any hints would be appreciated,
> >  The input file of bands.x is below :
> >
> > *&inputpp
> >    prefix      = "nt80"
> >    outdir      = "/home/haiping/tmp/"
> >    filband    = "bands.dat"
> > /
> > *
> > And no error occured when performing 'nscf' calculation .
> >
> > Regards.
> >
> > Hai-Ping
> >
>
>
>
>
>
>
>
> ----------------------------------------------------------------
> 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
>
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From nguyenhalvt at yahoo.com  Fri Jul 28 06:52:19 2006
From: nguyenhalvt at yahoo.com (Nguyen Ngoc Ha)
Date: Thu, 27 Jul 2006 21:52:19 -0700 (PDT)
Subject: [Pw_forum] How to view trajectories CP.x
Message-ID: <20060728045219.17686.qmail@web31013.mail.mud.yahoo.com>

  Dear PWscf Users!
  Please show me how to view trajectories CP.x,
I've used Xcrysden, but not!
  Thank you very much!

Nguyen, Ngoc Ha
Hanoi University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7681083
Mobile: 0912129517

__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 


From akohlmey at vitae.cmm.upenn.edu  Fri Jul 28 07:39:20 2006
From: akohlmey at vitae.cmm.upenn.edu (Axel Kohlmeyer)
Date: Fri, 28 Jul 2006 01:39:20 -0400 (EDT)
Subject: [Pw_forum] How to view trajectories CP.x
In-Reply-To: <20060728045219.17686.qmail@web31013.mail.mud.yahoo.com>
Message-ID: <Pine.LNX.4.44.0607280136530.12538-100000@localhost.localdomain>

On Thu, 27 Jul 2006, Nguyen Ngoc Ha wrote:

NNH>   Dear PWscf Users!
NNH>   Please show me how to view trajectories CP.x,

please use cppp.x to convert the trajectory from the
corresponding save directory into an .xsf animation
(note you need to set ldynamics to .true., see Doc/INPUT_CPPP
for details), which you then can load into either
xcrysden or VMD.

axel.

NNH> I've used Xcrysden, but not!

????

NNH>   Thank you very much!
NNH> 
NNH> Nguyen, Ngoc Ha
NNH> Hanoi University of Education
NNH> Faculty of Chemistry
NNH> Department of Physical Chemistry
NNH> Tel: Office: 04/8330842
NNH> Home: 04/7681083
NNH> Mobile: 0912129517
NNH> 
NNH> __________________________________________________
NNH> Do You Yahoo!?
NNH> Tired of spam?  Yahoo! Mail has the best spam protection around 
NNH> http://mail.yahoo.com 
NNH> _______________________________________________
NNH> Pw_forum mailing list
NNH> Pw_forum at pwscf.org
NNH> http://www.democritos.it/mailman/listinfo/pw_forum
NNH> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From dalcorso at sissa.it  Fri Jul 28 09:44:53 2006
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Fri, 28 Jul 2006 09:44:53 +0200
Subject: [Pw_forum] CRASH for bands.x calculation
In-Reply-To: <c92002fa0607271150h454e4992ga34b83b577508041@mail.gmail.com>
References: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>
	 <1153480018.44c0b552cbaa1@webmail.sissa.it>
	 <c92002fa0607271150h454e4992ga34b83b577508041@mail.gmail.com>
Message-ID: <1154072693.4009.6.camel@dhpc-5-50.sissa.it>

The algorithm of bands.x has been changed. The new algorithm is in
espresso 3.1 or higher. If there are still problems with this new
version, please let me know.

Best Regards,

Andrea

On Fri, 2006-07-28 at 02:50 +0800, lan haiping wrote:
> Dear Andrea
>  
> my  version is 3.0.. I should then update it ..
>  
> Thank you 
>  
> Regards,
>  
> Hai-Ping
> 
>  
> On 7/21/06, Andrea Dal Corso <dalcorso at sissa.it> wrote: 
>         Which version of PW are you using? If it is 3.1 or later,
>         please post
>         your input files.
>         
>         Andrea
>         
>         
>         Quoting lan haiping <lanhaiping at gmail.com>:
>         
>         > Hi, All.
>         >
>         >   I came to running crash for bands.x again, with CRASH
>         information:
>         >
>         > * 
>         >
>         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         %%%%%%%%%%%%%%%%
>         >      task #         0
>         >      from punch_band : error #         5
>         >       increase maxdeg
>         >
>         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         %%%%%%%%%%%%%%%% 
>         > *
>         > Would you please help me ? Any hints would be appreciated,
>         >  The input file of bands.x is below :
>         >
>         > *&inputpp
>         >    prefix      = "nt80"
>         >    outdir      = "/home/haiping/tmp/" 
>         >    filband    = "bands.dat"
>         > /
>         > *
>         > And no error occured when performing 'nscf' calculation .
>         >
>         > Regards.
>         >
>         > Hai-Ping
>         >
>         
>         
>         
>         
>         
>         
>         
>         ----------------------------------------------------------------
>         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
> 
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From lanhaiping at gmail.com  Fri Jul 28 16:03:16 2006
From: lanhaiping at gmail.com (lan haiping)
Date: Fri, 28 Jul 2006 22:03:16 +0800
Subject: [Pw_forum] CRASH for bands.x calculation
In-Reply-To: <1154072693.4009.6.camel@dhpc-5-50.sissa.it>
References: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>
	 <1153480018.44c0b552cbaa1@webmail.sissa.it>
	 <c92002fa0607271150h454e4992ga34b83b577508041@mail.gmail.com>
	 <1154072693.4009.6.camel@dhpc-5-50.sissa.it>
Message-ID: <c92002fa0607280703r2827e13dub5628bb7c1b57b20@mail.gmail.com>

Dear Andrea,

i would like to know whether it is possible for new bands.x to
deal with  calculations by old code  ?

Regards,

Hai-Ping


On 7/28/06, Andrea Dal Corso <dalcorso at sissa.it> wrote:
>
> The algorithm of bands.x has been changed. The new algorithm is in
> espresso 3.1 or higher. If there are still problems with this new
> version, please let me know.
>
> Best Regards,
>
> Andrea
>
> On Fri, 2006-07-28 at 02:50 +0800, lan haiping wrote:
> > Dear Andrea
> >
> > my  version is 3.0.. I should then update it ..
> >
> > Thank you
> >
> > Regards,
> >
> > Hai-Ping
> >
> >
> > On 7/21/06, Andrea Dal Corso <dalcorso at sissa.it> wrote:
> >         Which version of PW are you using? If it is 3.1 or later,
> >         please post
> >         your input files.
> >
> >         Andrea
> >
> >
> >         Quoting lan haiping <lanhaiping at gmail.com>:
> >
> >         > Hi, All.
> >         >
> >         >   I came to running crash for bands.x again, with CRASH
> >         information:
> >         >
> >         > *
> >         >
> >         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >         %%%%%%%%%%%%%%%%
> >         >      task #         0
> >         >      from punch_band : error #         5
> >         >       increase maxdeg
> >         >
> >         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >         %%%%%%%%%%%%%%%%
> >         > *
> >         > Would you please help me ? Any hints would be appreciated,
> >         >  The input file of bands.x is below :
> >         >
> >         > *&inputpp
> >         >    prefix      = "nt80"
> >         >    outdir      = "/home/haiping/tmp/"
> >         >    filband    = "bands.dat"
> >         > /
> >         > *
> >         > And no error occured when performing 'nscf' calculation .
> >         >
> >         > Regards.
> >         >
> >         > Hai-Ping
> >         >
> >
> >
> >
> >
> >
> >
> >
> >         ----------------------------------------------------------------
> >         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
> >
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From dalcorso at sissa.it  Fri Jul 28 16:14:14 2006
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Fri, 28 Jul 2006 16:14:14 +0200
Subject: [Pw_forum] CRASH for bands.x calculation
In-Reply-To: <c92002fa0607280703r2827e13dub5628bb7c1b57b20@mail.gmail.com>
References: <c92002fa0607210148p4f1a6e59i323eab8eca324ccd@mail.gmail.com>
	 <1153480018.44c0b552cbaa1@webmail.sissa.it>
	 <c92002fa0607271150h454e4992ga34b83b577508041@mail.gmail.com>
	 <1154072693.4009.6.camel@dhpc-5-50.sissa.it>
	 <c92002fa0607280703r2827e13dub5628bb7c1b57b20@mail.gmail.com>
Message-ID: <1154096055.4009.22.camel@dhpc-5-50.sissa.it>

On Fri, 2006-07-28 at 22:03 +0800, lan haiping wrote:
> Dear Andrea,
>  
> i would like to know whether it is possible for new bands.x to 
> deal with  calculations by old code  ?

This is not possible. Many changes have been done to the format of the
files saved by pw.x. 

Regards,

Andrea

>  
> Regards,
>  
> Hai-Ping
> 
>  
> On 7/28/06, Andrea Dal Corso <dalcorso at sissa.it> wrote: 
>         The algorithm of bands.x has been changed. The new algorithm
>         is in
>         espresso 3.1 or higher. If there are still problems with this
>         new 
>         version, please let me know.
>         
>         Best Regards,
>         
>         Andrea
>         
>         On Fri, 2006-07-28 at 02:50 +0800, lan haiping wrote:
>         > Dear Andrea
>         >
>         > my  version is 3.0.. I should then update it ..
>         >
>         > Thank you
>         >
>         > Regards,
>         >
>         > Hai-Ping
>         >
>         >
>         > On 7/21/06, Andrea Dal Corso <dalcorso at sissa.it> wrote:
>         >         Which version of PW are you using? If it is 3.1 or
>         later,
>         >         please post
>         >         your input files.
>         >
>         >         Andrea
>         >
>         >
>         >         Quoting lan haiping <lanhaiping at gmail.com>:
>         >
>         >         > Hi, All.
>         >         >
>         >         >   I came to running crash for bands.x again, with
>         CRASH
>         >         information:
>         >         >
>         >         > *
>         >         >
>         >         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         %%%%%%%%%%
>         >         %%%%%%%%%%%%%%%%
>         >         >      task #         0
>         >         >      from punch_band : error #         5 
>         >         >       increase maxdeg
>         >         >
>         >         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         %%%%%%%%%%
>         >         %%%%%%%%%%%%%%%%
>         >         > *
>         >         > Would you please help me ? Any hints would be
>         appreciated, 
>         >         >  The input file of bands.x is below :
>         >         >
>         >         > *&inputpp
>         >         >    prefix      = "nt80"
>         >         >    outdir      = "/home/haiping/tmp/" 
>         >         >    filband    = "bands.dat"
>         >         > /
>         >         > *
>         >         > And no error occured when performing 'nscf'
>         calculation .
>         >         >
>         >         > Regards. 
>         >         >
>         >         > Hai-Ping
>         >         >
>         >
>         >
>         >
>         >
>         >
>         >
>         >
>         >
>         ----------------------------------------------------------------
>         >         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
>         >
>         --
>         Andrea Dal Corso                    Tel. 0039-040-3787428
>         SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
>         34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>         
>         _______________________________________________
>         Pw_forum mailing list
>         Pw_forum at pwscf.org
>         http://www.democritos.it/mailman/listinfo/pw_forum
> 
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From limkr at umich.edu  Fri Jul 28 16:34:14 2006
From: limkr at umich.edu (Donghee Lim)
Date: Fri, 28 Jul 2006 10:34:14 -0400
Subject: [Pw_forum] About Iron slab calculation inputs
Message-ID: <20060728103414.39zrbuv5r4k08g8k@web.mail.umich.edu>

Dear QE developers and users,

I would like to ask you about some input options for iron slab calculation.
I could decide some input options based on other's advice and some 
example files as follows.
However, I am not sure whether the options are enough or other options 
are needed more for iron slab calculation. I want to refine the input 
options but I can't decide which is better than the others.

I performed some calculations with some different values of the inputs. 
Then I got some different total energy and magnetization values 
depending on different input values.
Can I say the input option that shows the lowest energy or 
magnetization values would be the most proper one?

I am especially wondering about the following input values:
- degauss = 0.01
- starting_magnetization = 0.5
- mixing_mode = 'local-TF'
- mixing_beta = 0.3
- diagonalization = 'david_overlap'
- bfgs_ndim = 3
- pot_extrapolation = 'second_order'
- wfc_extrapolation = 'second_order'
- K_point: 4 4 1  0 0 0  or  4 4 1  1 1 1 ?

Could you anyone tell me what are the criteria to determine the values, 
please?

My input file is as follows;

&CONTROL
                       title = 'Fe(100) + C2H4' ,
                 calculation = 'relax' ,
                restart_mode = 'restart' ,
                      prefix = 'ethy_fe1L' ,
                 pseudo_dir  = '/home/software/rhel4/espresso-3.1/pseudo',
                 outdir      = '/home/limkr/tmp',
                 wfcdir      = '/home/limkr/tmp2',
                     tprnfor = .true. ,
/
&SYSTEM
                       ibrav = 6,
                   celldm(1) = 10.4682D0,
                   celldm(3) = 3.16625D0,
                         nat = 16,
                        ntyp = 3,
                     ecutwfc = 35.D0 ,
                     ecutrho = 350.D0 ,
                 occupations = 'smearing' ,
                     degauss = 0.01D0 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,     starting_magnetization(3) = 0.5D0,
/
&ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_mode = 'local-TF',
                 mixing_beta = 0.3D0 ,
             diagonalization = 'david_overlap',
            diago_david_ndim = 8,
/
&IONS
                   bfgs_ndim = 3 ,
           pot_extrapolation = 'second_order' ,
           wfc_extrapolation = 'second_order' ,
/
ATOMIC_SPECIES
    H	1.0079    H.pbe-van_ak.UPF
    C   12.011    C.pbe-van_ak.UPF
   Fe   55.84500  Fe.pbe-sp-van_ak.UPF ATOMIC_POSITIONS angstrom
C	2.1167	2.8576	2.0000	1	1	1
C	3.5984	2.8576	2.0000	1	1	1
H	1.5875	2.1167	2.0000	1	1	1
H	1.5875	3.5984	2.0000	1	1	1
H	4.1276	2.1167	2.0000	1	1	1
H	4.1276	3.5984	2.0000	1	1	1
Fe	0.0000	0.0000	0.0000	0	0	0
Fe	0.0000	2.7698	0.0000	0	0	0
Fe	2.7698	0.0000	0.0000	0	0	0
Fe	2.7698	2.7698	0.0000	0	0	0
C	-2.1167	-2.8576	-2.0000	1	1	1
C	-3.5984	-2.8576	-2.0000	1	1	1
H	-1.5875	-2.1167	-2.0000	1	1	1
H	-1.5875	-3.5984	-2.0000	1	1	1
H	-4.1276	-2.1167	-2.0000	1	1	1
H	-4.1276	-3.5984	-2.0000	1	1	1
K_POINTS automatic  4 4 1   0 0 0

Thank you,
Donghee


From adeagbo at thp.Uni-Duisburg.de  Fri Jul 28 17:56:47 2006
From: adeagbo at thp.Uni-Duisburg.de (Adeagbo Waheed Adeniyi)
Date: Fri, 28 Jul 2006 17:56:47 +0200 (CEST)
Subject: [Pw_forum] firesun compilation error
Message-ID: <Pine.LNX.4.63.0607281756330.8635@op2.thp.uni-duisburg.de>

Dear PWSCF users,
I tried to compile the latest version espresso-3.1.1 on 
SUN  computer mpi. It was successful.
When I tried to run pw.x on one of the examples (06), I got the error 
messages below.

I followed the instruction  
by  removing 
 call errore('cft_1z','sunperf untested, please test',1)
in Modules/fft_scalar.f90 the compilation failed.

message:
===================================

                    cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   
0.5000000
        k(    2) = (   0.2500000   0.2500000   0.7500000), wk =   
1.5000000

     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)

     nbndx  =    16  nbnd   =     4  natomwfc =    13  npwx   =     311
     nelec  =   8.00  nkb   =     8  ngl    =      61
 Warning:   FFTs have been heavily restructured, those using sunperf are 
untested
 Warning:   Please locate and remove the following line in 
Modules/fft_scalar.f90
 :
            call errore('cft_1z','sunperf untested, please test',1)
 Warning:   Please recompile, test, report if it works

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cft_1z : error #         1
     sunperf untested, please test
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


=====================
Part of my logfile is

uname -m = sun4u
uname -r = 5.9
uname -s = SunOS
uname -v = Generic_118558-21

/usr/bin/uname -p = sparc
/bin/uname -X     = System = SunOS



Kindly help
Regards
Adeagbo


From giannozz at nest.sns.it  Fri Jul 28 18:17:17 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 28 Jul 2006 18:17:17 +0200
Subject: [Pw_forum] firesun compilation error
In-Reply-To: <Pine.LNX.4.63.0607281756330.8635@op2.thp.uni-duisburg.de>
References: <Pine.LNX.4.63.0607281756330.8635@op2.thp.uni-duisburg.de>
Message-ID: <200607281817.17138.giannozz@nest.sns.it>

On Friday 28 July 2006 17:56, Adeagbo Waheed Adeniyi wrote:

> I tried to compile the latest version espresso-3.1.1 on
> SUN  computer mpi. It was successful.
> When I tried to run pw.x on one of the examples (06), 
> I got the error messages below.
>
> I followed the instruction by  removing
>  call errore('cft_1z','sunperf untested, please test',1)
> in Modules/fft_scalar.f90 the compilation failed.

try to understand why it failed: it might be something trivial
to fix. Only somebody who has access to a SUN can fix the 
calls to ffts. If you succeed, please let us know how you 
managed to. If you don't, define __FFTW and
__USE_INTERNAL_FFTW and recompile (clean at least
Modules/fft_scalar.o and clib/): they should work on Sun

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From adeagbo at thp.Uni-Duisburg.de  Fri Jul 28 18:45:29 2006
From: adeagbo at thp.Uni-Duisburg.de (Adeagbo Waheed Adeniyi)
Date: Fri, 28 Jul 2006 18:45:29 +0200 (CEST)
Subject: [Pw_forum] firesun compilation ... (OopS! it is fine)
Message-ID: <Pine.LNX.4.63.0607281841280.10087@op2.thp.uni-duisburg.de>

Ops!!
Kindly ignore this message. Everything is fine.


Dear PWSCF users,
I tried to compile the latest version espresso-3.1.1 on 
SUN  computer mpi. It was successful.
When I tried to run pw.x on one of the examples (06), I got the error 
messages below.

I followed the instruction  
by  removing 
 call errore('cft_1z','sunperf untested, please test',1)
in Modules/fft_scalar.f90 the compilation failed.

message:
===================================

                    cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   
0.5000000
        k(    2) = (   0.2500000   0.2500000   0.7500000), wk =   
1.5000000

     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)

     nbndx  =    16  nbnd   =     4  natomwfc =    13  npwx   =     311
     nelec  =   8.00  nkb   =     8  ngl    =      61
 Warning:   FFTs have been heavily restructured, those using sunperf are 
untested
 Warning:   Please locate and remove the following line in 
Modules/fft_scalar.f90
 :
            call errore('cft_1z','sunperf untested, please test',1)
 Warning:   Please recompile, test, report if it works

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cft_1z : error #         1
     sunperf untested, please test
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


=====================
Part of my logfile is

uname -m = sun4u
uname -r = 5.9
uname -s = SunOS
uname -v = Generic_118558-21

/usr/bin/uname -p = sparc
/bin/uname -X     = System = SunOS



Kindly help
Regards
Adeagbo


From giannozz at nest.sns.it  Sat Jul 29 09:02:41 2006
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 29 Jul 2006 09:02:41 +0200
Subject: [Pw_forum] firesun compilation ... (OopS! it is fine)
In-Reply-To: <Pine.LNX.4.63.0607281841280.10087@op2.thp.uni-duisburg.de>
References: <Pine.LNX.4.63.0607281841280.10087@op2.thp.uni-duisburg.de>
Message-ID: <200607290902.41912.giannozz@nest.sns.it>

On Friday 28 July 2006 18:45, Adeagbo Waheed Adeniyi wrote:

> Ops!!
> Kindly ignore this message. Everything is fine.

what is fine? does the code work with sunperf libraries or not? 

Paolo
--
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From khkreddy at ipc.iisc.ernet.in  Sun Jul 30 08:59:41 2006
From: khkreddy at ipc.iisc.ernet.in (K.Hari Krishna Reddy)
Date: Sun, 30 Jul 2006 12:29:41 +0530 (IST)
Subject: [Pw_forum] Simulated annealing using 3.1.1 version
Message-ID: <2142.10.50.18.13.1154242781.squirrel@ipc.iisc.ernet.in>

Hi
I want to do simulated annealing using the CPMD/BOMD facility in the
3.1.1(latest version) of the PWscf code. I had no previous experience of
running molecular dynamics. I need help regarding the input parameters and
their functions in the molecular dynamics calculation. And where can I
find a detailed documentation of dynamics calculations using the PWscf
code.
Thank You.


-- 
K.Hari Krishna Reddy (Int.Ph.D)
Prof. E.D.Jemmis' group (080-22933348)
Inorganic and Physical Chemistry
Indian Institute of Science


From twin at fromru.com  Sun Jul 30 09:51:07 2006
From: twin at fromru.com (Vitaliy)
Date: Sun, 30 Jul 2006 13:51:07 +0600
Subject: [Pw_forum] =?windows-1251?Q?=CF=F0=EE=F1=FC=E1=E0_=EF=EE_PWscf?=
In-Reply-To: <20060323154143.23801.qmail@web60323.mail.yahoo.com>
References: <4422B95D.000003.28262@pantene.yandex.ru>
 <20060323154143.23801.qmail@web60323.mail.yahoo.com>
Message-ID: <1983393525.20060730135107@fromru.com>

????????????, ?????!

  ???? ??? ? ????????: ????? ?? ?? ??????? ???, ???? ? ??? ????, ?????-?????? ????????????
????????? ?? ?????? PWscf ??? ???????, ??? ?? ????? ?????. ????????? ?? ???????????
???????????? ? readme-?????? ? ?? ???? ???????? ??? ??????????? ??????. ????? ??? ?????????
????????? ??????? ?????????, ????????, ????????? ???????????? ??????? ??? ???????? ???????
ecutwfc) ? ??????. ????? ???? ??????? ? ?? ???????? ?????????. ? ?????, ????? ????????
?? ??????? ???????? ?? ????? ??????.

?? ????? ??????????!!!
-- 
? ?????????,
 ???????                          mailto: twin at fromru.com



From adeagbo at thp.Uni-Duisburg.de  Sun Jul 30 15:45:01 2006
From: adeagbo at thp.Uni-Duisburg.de (Adeagbo Waheed Adeniyi)
Date: Sun, 30 Jul 2006 15:45:01 +0200 (CEST)
Subject: [Pw_forum] Re: Pw_forum digest, Vol 1 #1073 - 1 msg
In-Reply-To: <20060730053727.14561.62731.Mailman@democritos.sissa.it>
References: <20060730053727.14561.62731.Mailman@democritos.sissa.it>
Message-ID: <Pine.LNX.4.63.0607301536530.16138@op2.thp.uni-duisburg.de>

> what is fine? does the code work with sunperf libraries or not? 
> 

I followed the instruction written out in the output error message  by  removing
 
call errore('cft_1z','sunperf untested, please test',1)

in Modules/fft_scalar.f90 

and then recomplied. I tested example06, it works perfectly.



From akohlmey at cmm.upenn.edu  Sun Jul 30 15:47:05 2006
From: akohlmey at cmm.upenn.edu (Axel Kohlmeyer)
Date: Sun, 30 Jul 2006 09:47:05 -0400
Subject: [Pw_forum] Simulated annealing using 3.1.1 version
In-Reply-To: <2142.10.50.18.13.1154242781.squirrel@ipc.iisc.ernet.in>
References: <2142.10.50.18.13.1154242781.squirrel@ipc.iisc.ernet.in>
Message-ID: <7b6913e90607300647q7b3a9400q64062bfbd6787fd7@mail.gmail.com>

hi,

as far as theory and understanding the choice of parameters goes,
you (and perhaps others on the list) may want to look into this book,
that has been very recently published:

http://www.cambridge.org/uk/catalogue/catalogue.asp?isbn=0521815916

the author, jorge kohanoff has a very lucid way of explaining the
underlying theory and the consequences in practical use of the
codes, that should be particularly useful for people that are new to
the field or are moving to a type of calculation that is new for them.

on the practical side, have a look at the examples shipped with
the quantum espresso distribution. there are several that use
the cp.x binary and from there it is only a tiny step to annealing.

further details of the individual flags are explained in the INPUT_XXX
files in the Doc directory. once you've been through all of that
and still have questions, come back to us.

axel.

On 7/30/06, K.Hari Krishna Reddy <khkreddy at ipc.iisc.ernet.in> wrote:
> Hi
> I want to do simulated annealing using the CPMD/BOMD facility in the
> 3.1.1(latest version) of the PWscf code. I had no previous experience of
> running molecular dynamics. I need help regarding the input parameters and
> their functions in the molecular dynamics calculation. And where can I
> find a detailed documentation of dynamics calculations using the PWscf
> code.
> Thank You.
>
>
> --
> K.Hari Krishna Reddy (Int.Ph.D)
> Prof. E.D.Jemmis' group (080-22933348)
> Inorganic and Physical Chemistry
> Indian Institute of Science
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From katalin.gaal-nagy at physik.uni-regensburg.de  Sun Jul 30 16:07:58 2006
From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy)
Date: Sun, 30 Jul 2006 16:07:58 +0200 (CEST)
Subject: [Pw_forum] Problem with phonons circumvented
In-Reply-To: <20060717213924.84984.qmail@web60318.mail.yahoo.com>
References: <20060717213924.84984.qmail@web60318.mail.yahoo.com>
Message-ID: <Pine.LNX.4.62.0607301553350.25355@pc9659.physik.uni-regensburg.de>

Dear Eyvaz, dear all,

some time ago I posted a problem with some phonon calculation. I had some 
additional dynamical matrices in the files which yield an error of q2r.x 
"q-point not allowed". Here just some notes how I solved it for me.

I circumvented this problem by removing the "not allowed" matrices and 
everything worked well. My first attempt (as I wrote) failed due to the 
fact that I removed by accidence also one "allowed" point, and this one 
was missing then.

Thus, q2r.x is working properly as expected.

As I wrote, I circumvented the problem for me, I didn't solve it.
It seems to be, that the ph.x finds some equivalent q points which q2r.x 
doesn't accept. They differ from the original one just by some "-".
If someone is interested in solving this problem (if it is really a 
problem ...), then I would like to help if it is possible.

All the best,
Katalin

,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
, >>>>>>>    katalin.gaal-nagy at physik.uni-regensburg.de    <<<<<<< ,
,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
, >>>>>>>      Don't dream your life, live your dream      <<<<<<< ,
,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,



From degironc at sissa.it  Sun Jul 30 16:51:53 2006
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sun, 30 Jul 2006 16:51:53 +0200
Subject: [Pw_forum] Problem with phonons circumvented
In-Reply-To: <Pine.LNX.4.62.0607301553350.25355@pc9659.physik.uni-regensburg.de>
References: <20060717213924.84984.qmail@web60318.mail.yahoo.com> <Pine.LNX.4.62.0607301553350.25355@pc9659.physik.uni-regensburg.de>
Message-ID: <1154271113.44ccc789f048c@webmail.sissa.it>

Hi,
could you post your inputs (of pw.x and ph.x) and the two lists of q-points
(the one produced by ph.x and the one accepted by q2r.x) ?
all the best,
stefano de Gironcoli 

Quoting Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de>:
> Dear Eyvaz, dear all,
> 
> some time ago I posted a problem with some phonon calculation. I had some 
> additional dynamical matrices in the files which yield an error of q2r.x 
> "q-point not allowed". Here just some notes how I solved it for me.
> 
> I circumvented this problem by removing the "not allowed" matrices and 
> everything worked well. My first attempt (as I wrote) failed due to the 
> fact that I removed by accidence also one "allowed" point, and this one 
> was missing then.
> 
> Thus, q2r.x is working properly as expected.
> 
> As I wrote, I circumvented the problem for me, I didn't solve it.
> It seems to be, that the ph.x finds some equivalent q points which q2r.x 
> doesn't accept. They differ from the original one just by some "-".
> If someone is interested in solving this problem (if it is really a 
> problem ...), then I would like to help if it is possible.
> 
> All the best,
> Katalin
> 
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> , >>>>>>>    katalin.gaal-nagy at physik.uni-regensburg.de    <<<<<<< ,
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> , >>>>>>>      Don't dream your life, live your dream      <<<<<<< ,
> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 




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From katalin.gaal-nagy at physik.uni-regensburg.de  Sun Jul 30 18:13:47 2006
From: katalin.gaal-nagy at physik.uni-regensburg.de (Katalin Gaal-Nagy)
Date: Sun, 30 Jul 2006 18:13:47 +0200 (CEST)
Subject: [Pw_forum] Problem with phonons circumvented
Message-ID: <Pine.LNX.4.62.0607301802460.25355@pc9659.physik.uni-regensburg.de>

Dear Stefano,

I used the "old" procedure calculating the phonons, meaning, I generated the q 
points with the pw.x and calculated the dynamical matrices separately for each 
q point. Therefor, I also used an "old" version of the q2r.x (pw.2.0.2). 
Maybe the problem will not appear any more with the new procedure of the 
espresso.

Here the infos:
The q points are (here in units 2pi/a, 2pi/b, 2pi/c, which have been 
multiplicated by the c/a, b/a within a script, system bco, 2-atomic cell)
Si.LDA.PWSCF/Daten> more qpoints448.in
   0.0000000   0.0000000   0.0000000    0.0156250
   0.0000000  -0.2500000   0.2500000    0.0625000
   0.0000000   0.5000000  -0.5000000    0.0312500
  -0.2500000   0.2500000   0.0000000    0.0625000
  -0.2500000   0.0000000   0.2500000    0.0625000
  -0.2500000   0.7500000  -0.5000000    0.1250000
  -0.2500000   0.5000000  -0.2500000    0.1250000
   0.5000000  -0.5000000   0.0000000    0.0312500
   0.5000000  -0.7500000   0.2500000    0.1250000
   0.5000000   0.0000000  -0.5000000    0.0312500
   0.0000000   0.0000000   0.5000000    0.0312500
   0.0000000   0.7500000  -0.2500000    0.0625000
   0.0000000   0.5000000   0.0000000    0.0312500
   0.7500000   0.0000000  -0.2500000    0.0625000
   0.7500000  -0.2500000   0.0000000    0.0625000
   0.5000000  -0.5000000   0.5000000    0.0312500
   0.5000000   0.0000000   0.0000000    0.0312500
   0.0000000   0.0000000  -1.0000000    0.0156250
   0.0000000  -0.1250000   0.1250000    0.0312500 <- 19th point
   0.0000000  -0.3750000   0.3750000    0.0312500
  -0.2500000   0.1250000   0.1250000    0.0625000
  -0.2500000  -0.1250000   0.3750000    0.0625000
  -0.2500000   0.6250000  -0.3750000    0.0625000
  -0.2500000   0.3750000  -0.1250000    0.0625000
   0.5000000  -0.6250000   0.1250000    0.0625000
   0.5000000  -0.8750000   0.3750000    0.0625000
   0.0000000   0.1250000   0.3750000    0.0312500
   0.0000000  -0.1250000   0.6250000    0.0312500
   0.0000000   0.6250000  -0.1250000    0.0312500
   0.0000000   0.3750000   0.1250000    0.0312500
   0.7500000  -0.6250000   0.3750000    0.0625000
   0.7500000  -0.8750000   0.6250000    0.0625000
   0.7500000  -0.1250000  -0.1250000    0.0625000
   0.7500000  -0.3750000   0.1250000    0.0625000
   0.5000000  -0.3750000   0.3750000    0.0625000
   0.5000000   0.1250000  -0.1250000    0.0625000
   0.0000000  -0.6250000  -0.3750000    0.0312500
   0.0000000  -0.8750000  -0.1250000    0.0312500

They correspond to a 4x4x8 mesh. The first 18 points aare the 4x4x4 mesh (I 
just sorted the points). The 4x4x4 mesh was ok. The problems starts with the 
19th point (and all following).
I got dynamical matrices for the following equivalent points (in correct units) 
in the dynmat-file for that point:
      q = (    0.000000000  -0.128905850   0.230755030 )
      q = (    0.000000000   0.128905850  -0.230755030 )
      q = (    0.000000000   0.128905850   0.230755030 )
      q = (    0.000000000  -0.128905850  -0.230755030 )
where the "allowed" points have been
      q = (    0.000000000  -0.128905850   0.230755030 )
      q = (    0.000000000   0.128905850  -0.230755030 )

Similar things have been found also for the other points which are 4x4x8 
but not 4x4x4.

For the calculation of point 19-38 I used espresso-3.0 at CINECA.
The input-files, e.g., for that 19th point are

************** pw.x - SCF ********************************
Silicon
Silicon k20 bco
  &control
     calculation   = 'scf',
     title         = ' ' ,
     verbosity     = 'default',
     restart_mode  = 'from_scratch',
     tstress       = .t. ,
     tprnfor       = .t. ,
     outdir        = './TEMP/',
     prefix        = 'si_bco',
     max_seconds   = 518400,
     etot_conv_thr = 1.d-7,
     forc_conv_thr = 1.d-6,
     disk_io       = 'default',
     pseudo_dir    = './pseudo/'
  /
  &system
     ibrav=11,
celldm(1)= 8.881450 ,  celldm(2)= 0.969700 ,  celldm(3)= 0.541700 ,
     nat=2, ntyp=1,
     ecutwfc = 40.0 ,
     nr1=30, nr2=30, nr3=30 ,
     nosym   = .false. ,
     occupations='smearing', degauss= 0.03 ,
     smearing='methfessel-paxton'
  /
  &electrons
     electron_maxstep = 50 ,
     conv_thr         = 1.0d-8 ,
     mixing_mode      = 'plain' ,
     mixing_beta      = 0.7 ,
     mixing_ndim      = 8 ,
     diagonalization  = 'david'
  /
ATOMIC_SPECIES
  Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS {alat}
Si  0.00  0.484850 0.172125  0 0 1
Si  0.00  0.000000  0.000000  0 0 0
  K_POINTS {automatic}
20 20 20 1 1 1

************** pw.x - NSCF ********************************
Silicon
Silicon k20 bco
  &control
     calculation   = 'phonon',
     restart_mode  = 'from_scratch',
     outdir        = './TEMP/',
     prefix        = 'si_bco',
     max_seconds   = 518400,
     disk_io       = 'default',
     pseudo_dir    = './pseudo/'
  /
  &system
     ibrav=11,
celldm(1)= 8.881450 ,  celldm(2)= 0.969700 ,  celldm(3)= 0.541700 ,
     nat=2, ntyp=1,
     ecutwfc = 40.0 ,
     nr1=30, nr2=30, nr3=30 ,
     occupations='smearing', degauss= 0.03 ,
     smearing='methfessel-paxton'
  /
  &electrons
     electron_maxstep = 100 ,
     conv_thr         = 1.0d-8 ,
     mixing_mode      = 'plain' ,
     mixing_beta      = 0.7 ,
     mixing_ndim      = 8 ,
     diagonalization  = 'cg'
  /
  &phonon
xqq(1) =  0.00000000 , xqq(2) = -0.12890585 , xqq(3) =  0.23075503
  /
ATOMIC_SPECIES
  Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS {alat}
Si  0.00  0.484850 0.172125  0 0 0
Si  0.00  0.000000  0.000000  0 0 0
  K_POINTS {automatic}
20 20 20 1 1 1

************** ph.x  ********************************
phonons of Si-bco at 19
  &inputph
   tr2_ph=1.0d-12,
   prefix='si_bco',
   amass(1)=28.086,
   outdir='./TEMP/',
   fildyn='si_bco.dyn',
  /
  0.00000000 -0.12890585  0.23075503

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

I also attach my script which I run on CINECA. Maybe it is not the best, but it 
worked in the past and also now. I hope the mail will not be too large. If 
you want, I could also send you some output files.

If I remember correctly, in the past I also had some problems with some 
symmetry operations (pw.1.2.0, pw.2.0.2) but just in the groundstate and I 
had to fix nr for that.

Buon weekend,
Katalin


> Hi,
> could you post your inputs (of pw.x and ph.x) and the two lists of q-points
> (the one produced by ph.x and the one accepted by q2r.x) ?
> all the best,
> stefano de Gironcoli
> 
> Quoting Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de>:
>> Dear Eyvaz, dear all,
>> 
>> some time ago I posted a problem with some phonon calculation. I had some
>> additional dynamical matrices in the files which yield an error of q2r.x
>> "q-point not allowed". Here just some notes how I solved it for me.
>> 
>> I circumvented this problem by removing the "not allowed" matrices and
>> everything worked well. My first attempt (as I wrote) failed due to the
>> fact that I removed by accidence also one "allowed" point, and this one
>> was missing then.
>> 
>> Thus, q2r.x is working properly as expected.
>> 
>> As I wrote, I circumvented the problem for me, I didn't solve it.
>> It seems to be, that the ph.x finds some equivalent q points which q2r.x
>> doesn't accept. They differ from the original one just by some "-".
>> If someone is interested in solving this problem (if it is really a
>> problem ...), then I would like to help if it is possible.
>> 
>> All the best,
>> Katalin
>> 
>> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
>> , >>>>>>>    katalin.gaal-nagy at physik.uni-regensburg.de    <<<<<<< ,
>> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
>> , >>>>>>>      Don't dream your life, live your dream      <<<<<<< ,
>> ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
>>
-------------- next part --------------
#!/bin/csh
setenv MP_STDINMODE 0
####################################################################
set struct = bco
# 'bct' 'sh' 'bco'
set V = 184.0
set b = 0.9697000 
set c = 0.5417000 
set d = 0.3177488 

echo  $struct V=$V b=$b c=$c d=$d
########## Input-Parameter
#
cat > nawk.in <<EOF
 $V
 $b
 $c
 0.500
 $d
EOF

########## self-consistent calculation
#
cat > $struct.V$V.scf.in <<EOF
Silicon
Silicon k20 $struct
 &control
    calculation   = 'scf',
    title         = ' ' ,
    verbosity     = 'default',
    restart_mode  = 'from_scratch',
    tstress       = .t. ,
    tprnfor       = .t. ,
    outdir        = './TEMP/',
    prefix        = 'si_$struct',
    max_seconds   = 518400,
    etot_conv_thr = 1.d-7,
    forc_conv_thr = 1.d-6,
    disk_io       = 'default',
    pseudo_dir    = './pseudo/'
 /
 &system
    ibrav=11,
EOF

nawk  ' NR==1 {V   = $1} \
        NR==2 {boa = $1} \
        NR==3 {coa = $1} \
        NR==4 {at1 = $1} \
        NR==5 {at2 = $1; alat = (V / boa / coa * 2.0)^0.33333333 \
        printf "celldm(1)= %8.6f ,  ", alat ; \
        printf "celldm(2)= %8.6f ,  ", boa ; \
 printf "celldm(3)= %8.6f , \n", coa }'  nawk.in >> $struct.V$V.scf.in

cat >> $struct.V$V.scf.in <<EOF
    nat=2, ntyp=1,
    ecutwfc = 40.0 ,
    nr1=30, nr2=30, nr3=30 ,
    nosym   = .false. ,
    occupations='smearing', degauss= 0.03 ,
    smearing='methfessel-paxton'
 /
 &electrons
    electron_maxstep = 50 ,
    conv_thr         = 1.0d-8 ,
    mixing_mode      = 'plain' ,
    mixing_beta      = 0.7 ,
    mixing_ndim      = 8 ,
    diagonalization  = 'david'
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS {alat}
EOF
nawk  ' NR==1 {V   = $1} \
        NR==2 {boa = $1} \
        NR==3 {coa = $1} \
        NR==4 {at1 = $1; atomy = at1 * boa } \
        NR==5 {at2 = $1; atomz = at2 * coa ; \
printf "Si  0.00  %8.6f %8.6f  0 0 1 \nSi  0.00  0.000000  0.000000  0 0 0 \n ", atomy, atomz }' nawk.in >> $struct.V$V.scf.in

cat >> $struct.V$V.scf.in <<EOF
K_POINTS {automatic}
20 20 20 1 1 1 
EOF

/cineca/prod/espresso-3.0/bin/pw.x < $struct.V$V.scf.in > $struct.V$V.scf.out

##################################################################
# Phonon calculation at the other points - begin phonon-loop
#
foreach q ( 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 )
#foreach q ( 19 )
echo 'q-Punkt' $q
nawk -v nr=$q -v c=$c -v b=$b ' NR==nr {qx=$1;qy=$2;qz=$3; \
      printf "%11.8f %11.8f %11.8f\n", qx,qy/b,\
      qz/c }' qpoints448.in > test

########## non self-consistent calculation 
#
echo 'nscf' 
cat > $struct.V$V.nscf.q$q.in <<EOF
Silicon
Silicon k20 $struct
 &control
    calculation   = 'phonon',
    restart_mode  = 'from_scratch',
    outdir        = './TEMP/',
    prefix        = 'si_$struct',
    max_seconds   = 518400, 
    disk_io       = 'default',
    pseudo_dir    = './pseudo/' 
 /
 &system    
    ibrav=11, 
EOF
nawk  ' NR==1 {V   = $1} \
	NR==2 {boa = $1} \
	NR==3 {coa = $1} \
	NR==4 {at1 = $1} \
	NR==5 {at2 = $1; alat = (V / boa / coa * 2.0)^0.33333333 \
	printf "celldm(1)= %8.6f ,  ", alat ; \
	printf "celldm(2)= %8.6f ,  ", boa ; \
 printf "celldm(3)= %8.6f , \n", coa }'  nawk.in >> $struct.V$V.nscf.q$q.in
cat >> $struct.V$V.nscf.q$q.in <<EOF
    nat=2, ntyp=1, 
    ecutwfc = 40.0 ,
    nr1=30, nr2=30, nr3=30 ,
    occupations='smearing', degauss= 0.03 , 
    smearing='methfessel-paxton'
 /
 &electrons
    electron_maxstep = 100 ,
    conv_thr         = 1.0d-8 ,
    mixing_mode      = 'plain' ,
    mixing_beta      = 0.7 ,
    mixing_ndim      = 8 ,
    diagonalization  = 'cg' 
 /
 &phonon
EOF
nawk 'NR==1 {qx=$1;qy=$2;qz=$3; \
    printf "xqq(1) = %11.8f , xqq(2) = %11.8f , xqq(3) = %11.8f\n", qx,\
    qy,qz }' test >> $struct.V$V.nscf.q$q.in
cat >> $struct.V$V.nscf.q$q.in  << EOF
 /
ATOMIC_SPECIES
 Si  28.086  Si.vbc.UPF
ATOMIC_POSITIONS {alat}
EOF
nawk  ' NR==1 {V   = $1} \
	NR==2 {boa = $1} \
	NR==3 {coa = $1} \
	NR==4 {at1 = $1; atomy = at1 * boa } \
	NR==5 {at2 = $1; atomz = at2 * coa ; \
printf "Si  0.00  %8.6f %8.6f  0 0 0 \nSi  0.00  0.000000  0.000000  0 0 0 \n ", atomy, atomz }' nawk.in >> $struct.V$V.nscf.q$q.in

cat >> $struct.V$V.nscf.q$q.in <<EOF
K_POINTS {automatic}
20 20 20 1 1 1

EOF

/cineca/prod/espresso-3.0/bin/pw.x < $struct.V$V.nscf.q$q.in > $struct.V$V.nscf.q$q.out

##################################################################
# phonon calculation
#
echo 'phonon' 
cat > $struct.V$V.phon.q$q.in << EOF
phonons of Si-$struct at $q
 &inputph
  tr2_ph=1.0d-12,
  prefix='si_$struct',
  amass(1)=28.086,
  outdir='./TEMP/',
  fildyn='si_$struct.dyn',
 /
EOF
nawk 'NR==1 {qx=$1;qy=$2;qz=$3; \
      printf "%11.8f %11.8f %11.8f\n", qx,qy,\
      qz }' test >> $struct.V$V.phon.q$q.in

/cineca/prod/espresso-3.0/bin/ph.x < $struct.V$V.phon.q$q.in > $struct.V$V.phon.q$q.out

mv si_$struct.dyn $struct.V$V.dyn448.q$q

\rm test

##################################################################
# end of phonon-loop
end
#
#
########## FINISH
#
echo "fertig"


From jgrz2010 at yahoo.com.mx  Sun Jul 30 22:34:37 2006
From: jgrz2010 at yahoo.com.mx (JAIME GUSTAVO RODRIGUEZ ZAVALA)
Date: Sun, 30 Jul 2006 15:34:37 -0500 (CDT)
Subject: [Pw_forum] charge
Message-ID: <20060730203437.94500.qmail@web33607.mail.mud.yahoo.com>

Dear PWscf users,  

How can I get the charge over each atom?

thank you. 


	
	
		
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From akohlmey at cmm.upenn.edu  Sun Jul 30 23:09:19 2006
From: akohlmey at cmm.upenn.edu (Axel Kohlmeyer)
Date: Sun, 30 Jul 2006 17:09:19 -0400
Subject: [Pw_forum] charge
In-Reply-To: <20060730203437.94500.qmail@web33607.mail.mud.yahoo.com>
References: <20060730203437.94500.qmail@web33607.mail.mud.yahoo.com>
Message-ID: <7b6913e90607301409l560dffe1q9e972ae563c701f4@mail.gmail.com>

On 7/30/06, JAIME GUSTAVO RODRIGUEZ ZAVALA <jgrz2010 at yahoo.com.mx> wrote:
> Dear PWscf users,
>
> How can I get the charge over each atom?

for that you have to first decide, how to divide up the charge
density between the atoms. there are multiple strategies for that.
the conceptually 'cleanest' approach is probably the method
suggested by bader (atoms in molecules) and there are several
algorithms to do that available. e.g.:

 G. Henkelman, A. Arnaldsson, and H. J?nsson,  A fast and robust
algorithm for Bader decomposition of charge density, Comput. Mater.
Sci. 36 254-360 (2006).

that specific code needs a cube file with the electron density.

note, that with pseudopotentials, you don't have the full electron
density and would need to reconstruct the core density back
into the cube file for more accurate results. for most cases the
valence density is good enough, especially, if you are looking
at trends.

cheers,
    axel.


>
> thank you.
>
>
>
>
>
> ___________________________________________________________
> Do You Yahoo!?
> La mejor conexi?n a Internet y <b >2GB</b> extra a tu correo por $100 al mes. http://net.yahoo.com.mx
>
> _______________________________________________
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.


From eyvaz_isaev at yahoo.com  Sun Jul 30 23:27:29 2006
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 30 Jul 2006 14:27:29 -0700 (PDT)
Subject: [Pw_forum] charge
In-Reply-To: <20060730203437.94500.qmail@web33607.mail.mud.yahoo.com>
Message-ID: <20060730212729.1029.qmail@web60317.mail.yahoo.com>

Hi, 

Most likely you are interested in Lowdin charges.
Please  have a look at /Doc/INPUT_PROJWFC fore more
information.

Bests,
Eyvaz.

--- JAIME GUSTAVO RODRIGUEZ ZAVALA
<jgrz2010 at yahoo.com.mx> wrote:

> Dear PWscf users,  
> 
> How can I get the charge over each atom?
> 
> thank you. 
> 
> 
> 	
> 	
> 		
>
___________________________________________________________
> 
> Do You Yahoo!? 
> La mejor conexi?n a Internet y <b >2GB</b> extra a
> tu correo por $100 al mes. http://net.yahoo.com.mx 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


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From adeagbo at thp.Uni-Duisburg.de  Mon Jul 31 11:32:49 2006
From: adeagbo at thp.Uni-Duisburg.de (Adeagbo Waheed Adeniyi)
Date: Mon, 31 Jul 2006 11:32:49 +0200 (CEST)
Subject: [Pw_forum] primitive orthorohmbic face centred unit cell
Message-ID: <Pine.LNX.4.63.0607311101380.14401@op2.thp.uni-duisburg.de>

Does the solution apply to the problem I posted some 
weeks ago about primitive orthorohmbic face centred unit cell? See below 
the message.

I have been trying the suggestion of Paolo. When I started from a clean 
directories, I always have the final output such as system.dynG  being 
renamed to system.dynG1 etc. After the completing the runs, the new output 
system.dynG1 disappears and the phonon calculation restarts all over 
again instead of stopping after completing all the modes calculations.

For other q-values which I managed to obtain, I found out that ph.x does 
not give the correct output. I ended having gamma point output again 
instead of output  of new q-values supplied.

.i.e.

my input is for instance is 

phonons  at 0.5000000 -0.5216606  0.4487578
 &inputph
  tr2_ph=1.0d-12,
  prefix='system',
  trans= .true.,
 ldisp=.true.,
  nq1 =2,
  nq2=2,
  nq3=2,
  amass(1)= 69.723 ,
  amass(2)= 54.938049,
  amass(3)= 58.693,
  alpha_mix=0.2,
  outdir='tmp/',
  fildyn='Q1'
 /
0.5000000 -0.5216606  0.4487578

The output I got for this corresponds to as if I supplied  

q= 0.00000   0.000000 0.00000   which is wrong

Instead of have Q1 as my output, I had renamed Q12 as output.

=========output I got ============== 
phonons  at 0.5000000 -0.5216606  0.4487578
  3    4 10 10.9226214  0.9584775  1.1141869  0.0000000  0.0000000  
0.0000000
 1  'Ga  '  63543.2590482463274
 2  'Mn  '  50068.7388553597848
 3  'Ni  '  53490.8782370053159
    1    1      0.0000000      0.0000000      0.0000000
    2    2      0.5000000      0.5000000      0.5000000
    3    3      0.2500000      0.2500000      0.2500000
    4    3      0.7500000      0.7500000      0.7500000

     Dynamical  Matrix in cartesian axes

     q = (    0.000000000   0.000000000   0.000000000 )

  1  1
  0.17221145  0.00000000   -0.09288904  0.00000000    0.04686523   0.00000000
 -0.09288904  0.00000000    0.22113312  0.00000000   -0.03557558  0.00000000
  0.04686523  0.00000000   -0.03557558  0.00000000    0.10356385  0.00000000
  1  2
 -0.04635318  0.00000000    0.00062615  0.00000000   -0.00136149  0.00000000
  0.00146245  0.00000000   -0.06910707  0.00000000   -0.00490099  0.00000000

.............



In the previous calculations I did without suplying  nq1 =2, nq2=2, 
nq3=2, and  ldisp=.true., I got all my Q-values but yield an error  
when I ran q2r.x . 
====================================

       from init : error #         1
       missing q-point(s)!
==========================================

This is why I restarted with the options  nq1 =2, nq2=2,
nq3=2, and  ldisp=.true., as Paolo suggested but the running  are 
mis-behaving.  


I don't know if the message below is applicable.
===============================================================
Dear Eyvaz, dear all,

some time ago I posted a problem with some phonon calculation. I had some
additional dynamical matrices in the files which yield an error of q2r.x
"q-point not allowed". Here just some notes how I solved it for me.

I circumvented this problem by removing the "not allowed" matrices and
everything worked well. My first attempt (as I wrote) failed due to the
fact that I removed by accidence also one "allowed" point, and this one
was missing then.

Thus, q2r.x is working properly as expected.

As I wrote, I circumvented the problem for me, I didn't solve it.
It seems to be, that the ph.x finds some equivalent q points which q2r.x
doesn't accept. They differ from the original one just by some "-".
If someone is interested in solving this problem (if it is really a
problem ...), then I would like to help if it is possible.

All the best,
Katalin

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



Message earlier posted.


On Wednesday 21 June 2006 18:15, Adeagbo Waheed Adeniyi wrote:

> I am trying to do phonon calculation of a primitive orthorohmbic face
> centred unit cell  with  2*2*2 uniform q grid, the nscf and the phonon
> calculation are right but when I performed q2r.x after the runs the program 


> stopped with error messages 

>       from init : error #         1
>       missing q-point(s)!

> [...] q-values obtained from c/a and b/a ratios using kpoints.x  are
>
>        0.0000000  0.0000000  0.0000000    for system.dynG
>        0.5000000 -0.5216606  0.4487578    for Q1
>        1.0000000  0.0000000  0.0000000    for Q2
>        0.0000000  0.0000000  0.8975155    for Q3
>        0.0000000  1.0433213  0.0000000    for Q4
>
> I used these values in phonon calculations.

there might be a mismatch between these points and what the code expects.
Even a small difference might do the job. Please try to calculate the phonon
dispersion with ldisp.true. and nq1=nq2=nq3=2