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 > > pw_forum at pwscf.org > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://pwscf.org/mailman/listinfo/pw_forum > > or, via email, send a message with subject or body 'help' to > > pw_forum-request at pwscf.org > > > > You can reach the person managing the list at > > pw_forum-owner 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. 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 > >> > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121219/358296ec/attachment-0001.html > > > > ------------------------------ > > > > 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 > >> > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121219/1f9b3f92/attachment-0001.html > > > > ------------------------------ > > > > 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 > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121219/1cdeaf63/attachment-0001.html > > > > ------------------------------ > > > > 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 > > **************************************** > _______________________________________________ > 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/20121219/bb99ba6c/attachment.html
