[Pw_forum] Pw_forum Digest, Vol 66, Issue 43

Bramha Pandey pandey.bramha at gmail.com
Wed Dec 19 17:10:45 CET 2012 

On Wed, Dec 19, 2012 at 9:32 PM, pari shok <parishok at gmail.com> wrote:

> Dear Leyla,
>
Dear Pari,
Please SEE the proper name before addressing . Here Prof.  Layla not
'Leyla'...please keep in mind always to post in this forum.

> 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:
> > Send Pw_forum mailing list submissions to
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> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Pw_forum digest..."
> >
> >
> > Today's Topics:
> >
> >    1. Re: 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
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
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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
> >>
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> > --
> > ********************************************************
> > - Article premier - Les hommes naissent et demeurent
> > libres et ?gaux en droits. Les distinctions sociales
> > ne peuvent ?tre fond?es que sur l'utilit? commune
> > - Article 2 - Le but de toute association politique
> > est la conservation des droits naturels et
> > imprescriptibles de l'homme. Ces droits sont la libert?,
> > la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> > ********************************************************
> >
> >    Giuseppe Mattioli
> >    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> >    v. Salaria Km 29,300 - C.P. 10
> >    I 00015 - Monterotondo Stazione (RM)
> >    Tel + 39 06 90672836 - Fax +39 06 90672316
> >    E-mail: <giuseppe.mattioli at ism.cnr.it>
> >
> >
> >
> > ------------------------------
> >
> > 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
> >
> >
> >
> >
> >
> >
> > ------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> > End of Pw_forum Digest, Vol 66, Issue 43
> > ****************************************
> _______________________________________________
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>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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