[Pw_forum] Pw_forum Digest, Vol 66, Issue 43

Wed Dec 19 17:02:34 CET 2012

Dear Leyla,
Thank you for your answer.
The problem I am facing right now is that I already have all the scf
results (calculated by a remote machine, without using
"wf_collect=.true."); I do not have access to that remote machine for
further calculations (I have the related files, though), but I need to
do some post-processing simulations with PC which its processors is by
far less than the remote machine that I had used for scf calculations
(again, without using "wf_collect=.true.").
My question was whether there would be any tricks to use the initial
files from scf calculations for further post-processing simulations.
Thanks a lot again.
P Shok

On Wed, Dec 19, 2012 at 5:00 AM,  <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
>    1. Re: image parallelization and electric fields (Layla Martin-Samos)
>    2. Re: the problem of running with different (Layla Martin-Samos)
>    3. Re: questions about computing the third order coupling tensor
>       implemented by d3.x code (Lorenzo Paulatto)
>    4. Re: bandgap calculation of insulators with direct gap
>       (Paolo Giannozzi)
>    5. Re: bandgap calculation of insulators with direct gap
>       (Giuseppe Mattioli)
>    6. Re: bandgap calculation of insulators with direct gap
>       (Paolo Giannozzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 19 Dec 2012 09:19:45 +0100
> From: Layla Martin-Samos <lmartinsamos at gmail.com>
> Subject: Re: [Pw_forum] image parallelization and electric fields
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAGCSmJRGB-+kU49AyuVA=O2kc+5yjkp-5rQVa3_eqieCA5dfyg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> DEar David, it is not parallized!
>
> cheers
>
> Layla
>
> 2012/12/19 David Strubbe <dstrubbe at berkeley.edu>
>
>> Dear QE developers,
>>
>> I am wondering whether a calculation done with image parallelization that
>> has epsil=.true. will split up the electric field calculations among the
>> processors, or if that is only done for the atomic displacements. I didn't
>> see a mention of this in the documentation. My impression from the output
>> when using -nimage is that it is not parallelized, but I wanted to check.
>>
>> Thanks,
>> David Strubbe
>> MIT
>>
>> _______________________________________________
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> ------------------------------
>
> Message: 2
> Date: Wed, 19 Dec 2012 09:23:40 +0100
> From: Layla Martin-Samos <lmartinsamos at gmail.com>
> Subject: Re: [Pw_forum] the problem of running with different
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAGCSmJQwMoHFaycnVQ-mmzHMR7XZe3LueMe3rU=2cKvQMiVvEg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> DEar pari, youi should make the calculation with wf_collect=.true., first
> of all, in control namelist. This will collect all the G-components of the
> wave functions in a file. However, this are binaries so you should control
> if the two computers have "compatible" binaries (littel endian, big endian).
>
> cheers
>
> Layla
>
> 2012/12/19 pari shok <parishok at gmail.com>
>
>> Dear All,
>> I have a question about doing the simulations with different
>> processors/cores.
>> I need to do the post-processing calculations with a pc that its
>> number of processors are by far less than the number of nodes of the
>> remote machine which had been initially used for the scf calculations.
>> I was wondering whether there is a trick for it.
>> I appreciate your help.
>> P Shok
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
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> ------------------------------
>
> Message: 3
> Date: Wed, 19 Dec 2012 10:17:37 +0100
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] questions about computing the third order
>         coupling tensor implemented by d3.x code
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAG+GtJfADgZUMyhjnBib9iVCR_=-vMSy3nXb96pWakz7HOgQpw at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Tian,
> please see my post from February: <
> http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html>
>
> best regards
>
>
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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> ------------------------------
>
> Message: 4
> Date: Wed, 19 Dec 2012 10:59:58 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] bandgap calculation of insulators with direct
>         gap
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <2315D0DE-CDFE-463C-9A56-76B7476CA727 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
>
> On Dec 19, 2012, at 3:23 , Amin Torabi wrote:
>
>> To calculate the bandgap of a semiconductor with a direct gap
>> at gamma, would it be enough to do the band structure calculation
>> only at gamma point?
>
> of course, but how do you know in advance that it has a direct gap
> at Gamma?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>
> ------------------------------
>
> Message: 5
> Date: Wed, 19 Dec 2012 11:28:26 +0100
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] bandgap calculation of insulators with direct
>         gap
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <201212191128.27232.giuseppe.mattioli at ism.cnr.it>
> Content-Type: Text/Plain;  charset="iso-8859-1"
>
>
> Always negligible experimental measurements (i.e., vox populi)? :-)
> G.
>
> On Wednesday 19 December 2012 10:59:58 Paolo Giannozzi wrote:
>> On Dec 19, 2012, at 3:23 , Amin Torabi wrote:
>> > To calculate the bandgap of a semiconductor with a direct gap
>> > at gamma, would it be enough to do the band structure calculation
>> > only at gamma point?
>>
>> of course, but how do you know in advance that it has a direct gap
>> at Gamma?
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
>> _______________________________________________
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> ------------------------------
>
> Message: 6
> Date: Wed, 19 Dec 2012 11:41:54 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] bandgap calculation of insulators with direct
>         gap
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <ABDCECC4-8A9D-4CF4-92EC-BF5505673407 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
>
> On Dec 19, 2012, at 11:28 , Giuseppe Mattioli wrote:
>
>> Always negligible experimental measurements (i.e., vox populi)? :-)
>
> experiments are made on real semiconductors, not on theoretical
> ones ...
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>
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> End of Pw_forum Digest, Vol 66, Issue 43
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