[Pw_forum] QHA example
Dear Pandey and all,
Thanks for your reply. I have in fact tried to get the Debye temperature using
the executable Debye.x and my input was:
ag2.phdos0.00013 15 31000 10
However the output was weird as it was full of "NaN". What could be the
problem? Is it the limits I have inserted?This is a part of the output:
# factor === 1.# The first moment of phonon frequencies :
NaN [cm^-1] NaN [THz]# The second moment of phonon frequencies :
NaN [cm^-2] NaN[THz^2]# Debye temperature via the first moment of
phonon frequencies:NaN[ K]# Debye_{\infty}via the second moment of
phonon frequencies:NaN[ K]3.00 NaN 0.
NaN6.00 NaN 0. NaN9.00 NaN
0. NaN 12.00 NaN 0.
NaN 15.00 NaN 0. NaN# factor === 1.#
The first moment of phonon frequencies :NaN [cm^-1] NaN
[THz]# The second moment of phonon frequencies :NaN [cm^-2]
NaN[THz^2]# Debye temperature via the first moment of phonon frequencies:
NaN[ K]# Debye_{\infty}via the second moment of phonon frequencies:
NaN[ K]# factor === 1.# The first moment of phonon frequencies
:NaN [cm^-1] NaN [THz]# The second moment of phonon
frequencies :NaN [cm^-2] NaN[THz^2]# Debye temperature via
the first moment of phonon frequencies:NaN[ K]# Debye_{\infty}via
the second moment of phonon frequencies:NaN[ K]3.00 NaN
0. NaN6.00 NaN 0.
NaN9.00 NaN 0. NaN 12.00 NaN
0. NaN 15.00 NaN 0. NaN
3.00 NaN 0. NaN6.00 NaN
0. NaN9.00 NaN 0. NaN
12.00 NaN 0. NaN 15.00 NaN
0. NaN# factor === 1.# The first moment of phonon
frequencies :NaN [cm^-1] NaN [THz]# The second moment of
phonon frequencies :NaN [cm^-2] NaN[THz^2]# Debye
temperature via the first moment of phonon frequencies:NaN[ K]#
Debye_{\infty}via the second moment of phonon frequencies:NaN[ K]
3.00 NaN 0. NaN6.00 NaN
0. NaN9.00 NaN 0. NaN
12.00 NaN 0. NaN 15.00 NaN
0. NaN# factor === 1.# The first moment of phonon
frequencies :NaN [cm^-1] NaN [THz]# The second moment of
phonon frequencies :NaN [cm^-2] NaN[THz^2]# Debye
temperature via the first moment of phonon frequencies:NaN[ K]#
Debye_{\infty}via the second moment of phonon frequencies:NaN[
K]Your help would be appreciated
Thanks
Elias AlbertoUniversity of DerbyUK
Date: Sat, 27 Apr 2013 09:46:00 +0545
From: pandey.bra...@gmail.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] QHA example
Dear Elias,
First you go into Example directory of QHA. There you find 'Edit_Me' file. Edit
that file corresponding to your needs.
Then there is another file 'Run_Me' script and run it. You will find your Debye
tempearture setting in your Edit_Me file.
For QHA, you have to only required IFC file as a input that is *.fc extension
which is obtained by q2r.x utility.
I hope it will help you.
On Sat, Apr 27, 2013 at 12:38 AM, Elias Albert
wrote:
Dear all,
I am trying to compute some thermodynamic properties on a system I am working
on as well as the Debye temperature. I have looked at the examples (Al, Si,...)
in the QHA folder; however I got confused about what the inputs should be for
both the thermodynamic properties and the Debye temperature computation.
(1) Can anyone please tell me explicitly what the inputs should be? I have
already done the PHDOS for my system.
(2) what executable should I use for both? is it the fqha.x?
Thank you in advance
Elias AlbertoUniversity of DerbyUK
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20130501/2332508e/attachment.html
[Pw_forum] QHA example
ot confused about what the > inputs should be for both the thermodynamic properties and the Debye > temperature computation. > > (1) Can anyone please tell me explicitly what the inputs should be? I have > already done the PHDOS for my system. > > (2) what executable should I use for both? is it the fqha.x? > > Thank you in advance > > Elias Alberto > University of Derby > UK > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > > ___ Pw_forum mailing list > Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130501/11bfabb9/attachment.html
[Pw_forum] phonon dispersion with experimental structure
Dear everyone, Does one have to relax the structure before doing phonon calculations? If I calculate the phonon dispersion of a material with the experimental structure at different pressures, Can I get get the phonon dispersions without negtive frequencies at different pressures ? I know that one has to optimize the structure before doing phonon calculation when using the small displacement method, but I am not sure if one has to optimize the structure before doing phonon calculations when using linear response theory. I want to calculate the electron-phonon interaction properties with the experimental structures at different pressures. If I don't optimize the structures, Can I get the phonon dispersions without negtive frequencies ? Thanks in advance! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130501/7940226a/attachment.html
[Pw_forum] phonon dispersion with experimental structure
the phonon code calculate the second order derivative of the energy at the given configuration. this can be done even the first order derivatives are non vanishing. provided the structure is not too far from the minimum the computed curvature can still quite close to the one one could have computed at equilibrium but it is an approximation to it. stefano On 05/01/2013 05:18 PM, ding wrote: > Dear everyone, >Does one have to relax the structure before doing phonon calculations? If > I calculate the phonon dispersion of a material with the experimental > structure at different pressures, Can I get get the phonon dispersions > without negtive frequencies at different pressures ? I know that one has to > optimize the structure before doing phonon calculation when using the small > displacement method, but I am not sure if one has to optimize the structure > before doing phonon calculations when using linear response theory. I want > to calculate the electron-phonon interaction properties with the > experimental structures at different pressures. If I don't optimize the > structures, Can I get the phonon dispersions without negtive frequencies ? > Thanks in advance! > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130501/f079dbd1/attachment.html
[Pw_forum] GPU Amount Memory
Good morning Dear Filippo, Thank you. I will write the post there. Thanks a lot. Kind regards, Rafael R. On Wed, May 1, 2013 at 6:11 PM, Filippo Spiga wrote: > Dear Rafael, > > the appropriate mailing-list for QE-GPU is > http://qe-forge.org/mailman/listinfo/q-e-gpgpu I strongly suggest to > address any query on that mailing-list directly > > On Apr 29, 2013, at 7:29 PM, Rafael Ribadeneira > wrote: > > Dear Forum - Members, > > I request your help with the following error, whereas running pw.x in the > gpu-version of QE: > > - > [NEWD] Problem don't fit in GPU memory, memory requested ( 10322157 ) > > memory allocated (0 )!!! > [VLOC_PSI_K] Problem don't fit in GPU memory --- memory requested ( > 75950756 ) > memory allocated (0 )!!! > -- > > We understand that this is a problem with the amount of memory, we know > that we have to modify the file: "cuda_env.h", changing the flag in this > file: > > #if defined __CUDA_GET_MEM_HACK > #define __GPU_MEM_AMOUNT_HACK__ > #endif > > > How can we assign the amount of memory by hand in this flag? > > > Easy answer: you need to specify the amount of memory in byte. > > Complicated answer: your machine or your software environment has > something wrong and putting a number in cuda_env.h will probably produce a > crash. > > I already exchanged one or two emails with Jarol, he should be aware that > I have already suggested that the problem might be your system and not the > code. Anyway this "hack" has been deprecated in the 5.0.x. First I strongly > suggest you to move to 5.0.x if possible. Based on the information you > provide in the email I cannot guess why this happen. That "0" is the amount > of free memory on the GPU card detected at runtime by a specific CUDA call. > If it return zero there might be several reasons. > > - check that where you compile the CUDA driver in installed (not only the > toolkit, also the CUDA driver) > - check that the GPU is visible and works correctly (by running one or two > examples provided by the CUDA toolkit) > - check that the GPU is in shared mode (using nvidia-smi) > - check that CUDA is linked properly to the executable and the environment > is correct (I can do that if you provide the config.log) > - be sure to use the latest CUDA driver and toolkit PLUS the latest > version of QE-GPU > > Hope this help > > Filippo > > -- > Mr. Filippo SPIGA, M.Sc. > http://filippospiga.me ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ___ Rafael Esteban Ribadeneira Paz Doctor en Ingenier?a (Ph.D.)* Departamento de Procesos y Energ?a Facultad de Minas Universidad Nacional de Colombia - Sede Medell?n* Tel: (57) 4 4255380 Cra. 80 # 65-223, Bloque M3, Of. 100A int. 4 reribade at unal.edu.co -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130501/9ab7f53d/attachment.html
[Pw_forum] restarts
Hi I recently saw a post about restarts. I am not sure where to find information about restarting a job that did not finish because of time constraints on the machine I am using-is there a way to do that for scf calculations? Thanks Vijaya -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130501/4bde64ec/attachment.html
