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: > 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 > ****************************************
