<br><br><div class="gmail_quote">On Wed, Dec 19, 2012 at 9:32 PM, pari shok <span dir="ltr"><<a href="mailto:parishok@gmail.com" target="_blank">parishok@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Leyla,<br></blockquote><div>Dear Pari, <br>Please SEE the proper name before addressing . Here Prof. Layla not 'Leyla'...please keep in mind always to post in this forum.<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Thank you for your answer.<br>
The problem I am facing right now is that I already have all the scf<br>
results (calculated by a remote machine, without using<br>
"wf_collect=.true."); I do not have access to that remote machine for<br>
further calculations (I have the related files, though), but I need to<br>
do some post-processing simulations with PC which its processors is by<br>
far less than the remote machine that I had used for scf calculations<br>
(again, without using "wf_collect=.true.").<br>
My question was whether there would be any tricks to use the initial<br>
files from scf calculations for further post-processing simulations.<br>
Thanks a lot again.<br>
P Shok<br>
<br>
<br>
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> 1. Re: image parallelization and electric fields (Layla Martin-Samos)<br>
> 2. Re: the problem of running with different (Layla Martin-Samos)<br>
> 3. Re: questions about computing the third order coupling tensor<br>
> implemented by d3.x code (Lorenzo Paulatto)<br>
> 4. Re: bandgap calculation of insulators with direct gap<br>
> (Paolo Giannozzi)<br>
> 5. Re: bandgap calculation of insulators with direct gap<br>
> (Giuseppe Mattioli)<br>
> 6. Re: bandgap calculation of insulators with direct gap<br>
> (Paolo Giannozzi)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Wed, 19 Dec 2012 09:19:45 +0100<br>
> From: Layla Martin-Samos <<a href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>><br>
> Subject: Re: [Pw_forum] image parallelization and electric fields<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CAGCSmJRGB-+kU49AyuVA=<a href="mailto:O2kc%2B5yjkp-5rQVa3_eqieCA5dfyg@mail.gmail.com">O2kc+5yjkp-5rQVa3_eqieCA5dfyg@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> DEar David, it is not parallized!<br>
><br>
> cheers<br>
><br>
> Layla<br>
><br>
> 2012/12/19 David Strubbe <<a href="mailto:dstrubbe@berkeley.edu">dstrubbe@berkeley.edu</a>><br>
><br>
>> Dear QE developers,<br>
>><br>
>> I am wondering whether a calculation done with image parallelization that<br>
>> has epsil=.true. will split up the electric field calculations among the<br>
>> processors, or if that is only done for the atomic displacements. I didn't<br>
>> see a mention of this in the documentation. My impression from the output<br>
>> when using -nimage is that it is not parallelized, but I wanted to check.<br>
>><br>
>> Thanks,<br>
>> David Strubbe<br>
>> MIT<br>
>><br>
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> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Wed, 19 Dec 2012 09:23:40 +0100<br>
> From: Layla Martin-Samos <<a href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>><br>
> Subject: Re: [Pw_forum] the problem of running with different<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CAGCSmJQwMoHFaycnVQ-mmzHMR7XZe3LueMe3rU=<a href="mailto:2cKvQMiVvEg@mail.gmail.com">2cKvQMiVvEg@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> DEar pari, youi should make the calculation with wf_collect=.true., first<br>
> of all, in control namelist. This will collect all the G-components of the<br>
> wave functions in a file. However, this are binaries so you should control<br>
> if the two computers have "compatible" binaries (littel endian, big endian).<br>
><br>
> cheers<br>
><br>
> Layla<br>
><br>
> 2012/12/19 pari shok <<a href="mailto:parishok@gmail.com">parishok@gmail.com</a>><br>
><br>
>> Dear All,<br>
>> I have a question about doing the simulations with different<br>
>> processors/cores.<br>
>> I need to do the post-processing calculations with a pc that its<br>
>> number of processors are by far less than the number of nodes of the<br>
>> remote machine which had been initially used for the scf calculations.<br>
>> I was wondering whether there is a trick for it.<br>
>> I appreciate your help.<br>
>> P Shok<br>
>> _______________________________________________<br>
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><br>
> ------------------------------<br>
><br>
> Message: 3<br>
> Date: Wed, 19 Dec 2012 10:17:37 +0100<br>
> From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
> Subject: Re: [Pw_forum] questions about computing the third order<br>
> coupling tensor implemented by d3.x code<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <CAG+GtJfADgZUMyhjnBib9iVCR_=-<a href="mailto:vMSy3nXb96pWakz7HOgQpw@mail.gmail.com">vMSy3nXb96pWakz7HOgQpw@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> Dear Tian,<br>
> please see my post from February: <<br>
> <a href="http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html</a>><br>
><br>
> best regards<br>
><br>
><br>
><br>
><br>
> --<br>
> Dr. Lorenzo Paulatto<br>
> IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
> phone: +33 (0)1 44275 084 / skype: paulatz<br>
> www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
> mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br>
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><br>
> ------------------------------<br>
><br>
> Message: 4<br>
> Date: Wed, 19 Dec 2012 10:59:58 +0100<br>
> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
> Subject: Re: [Pw_forum] bandgap calculation of insulators with direct<br>
> gap<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:2315D0DE-CDFE-463C-9A56-76B7476CA727@democritos.it">2315D0DE-CDFE-463C-9A56-76B7476CA727@democritos.it</a>><br>
> Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
><br>
><br>
> On Dec 19, 2012, at 3:23 , Amin Torabi wrote:<br>
><br>
>> To calculate the bandgap of a semiconductor with a direct gap<br>
>> at gamma, would it be enough to do the band structure calculation<br>
>> only at gamma point?<br>
><br>
> of course, but how do you know in advance that it has a direct gap<br>
> at Gamma?<br>
><br>
> P.<br>
> ---<br>
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
><br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 5<br>
> Date: Wed, 19 Dec 2012 11:28:26 +0100<br>
> From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
> Subject: Re: [Pw_forum] bandgap calculation of insulators with direct<br>
> gap<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:201212191128.27232.giuseppe.mattioli@ism.cnr.it">201212191128.27232.giuseppe.mattioli@ism.cnr.it</a>><br>
> Content-Type: Text/Plain; charset="iso-8859-1"<br>
><br>
><br>
> Always negligible experimental measurements (i.e., vox populi)? :-)<br>
> G.<br>
><br>
> On Wednesday 19 December 2012 10:59:58 Paolo Giannozzi wrote:<br>
>> On Dec 19, 2012, at 3:23 , Amin Torabi wrote:<br>
>> > To calculate the bandgap of a semiconductor with a direct gap<br>
>> > at gamma, would it be enough to do the band structure calculation<br>
>> > only at gamma point?<br>
>><br>
>> of course, but how do you know in advance that it has a direct gap<br>
>> at Gamma?<br>
>><br>
>> P.<br>
>> ---<br>
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> Phone +39-0432-558216, fax +39-0432-558222<br>
>><br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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><br>
> --<br>
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> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
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><br>
><br>
><br>
> ------------------------------<br>
><br>
> Message: 6<br>
> Date: Wed, 19 Dec 2012 11:41:54 +0100<br>
> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
> Subject: Re: [Pw_forum] bandgap calculation of insulators with direct<br>
> gap<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID: <<a href="mailto:ABDCECC4-8A9D-4CF4-92EC-BF5505673407@democritos.it">ABDCECC4-8A9D-4CF4-92EC-BF5505673407@democritos.it</a>><br>
> Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
><br>
><br>
> On Dec 19, 2012, at 11:28 , Giuseppe Mattioli wrote:<br>
><br>
>> Always negligible experimental measurements (i.e., vox populi)? :-)<br>
><br>
> experiments are made on real semiconductors, not on theoretical<br>
> ones ...<br>
><br>
> P.<br>
> ---<br>
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
><br>
><br>
><br>
> ------------------------------<br>
><br>
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</blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br>