Thanks alot for responses. ? Problem was with the k-points card in the input file. ? Problem solved.
Henry Otunga Dept Physics Maseno University Kenya --- On Sun, 7/22/12, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote: From: pw_forum-request at pwscf.org <[email protected]> Subject: Pw_forum Digest, Vol 61, Issue 61 To: pw_forum at pwscf.org Date: Sunday, July 22, 2012, 1:55 PM Send Pw_forum mailing list submissions to ??? pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit ??? http://www.democritos.it/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. Gamm-point tricks (henry odhiambo) ???2. Re: Gamm-point tricks (Duy Le) ???3. Re: Gamm-point tricks (bramha pandey) ???4. Re: Gamm-point tricks (Giuseppe Mattioli) ???5. Etot in cp.x vs pw.x (sylvian) ---------------------------------------------------------------------- Message: 1 Date: Sun, 22 Jul 2012 05:14:43 -0700 (PDT) From: henry odhiambo <[email protected]> Subject: [Pw_forum] Gamm-point tricks To: pw_forum at pwscf.org Message-ID: ??? <1342959283.201.YahooMailClassic at web122502.mail.ne1.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear users, ? I am doing phonon calculation using the code ph.x ? However, I get the error message bellow: ? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ????? from phq_readin : error #???????? 1 ????? cannot start from pw.x data file using Gamma-point tricks %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ? I never experienced this before. ? Could someone, please, help me identify the problem. ? Henry Otunga Dept. of Physics Maseno University Kenya ? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120722/a303208f/attachment.html ------------------------------ Message: 2 Date: Sun, 22 Jul 2012 08:23:06 -0400 From: Duy Le <[email protected]> Subject: Re: [Pw_forum] Gamm-point tricks To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <CAF-j6z-XpAMeu34w=VkTMWNn--1PReeq19LtCU+58ONh3QBjPw at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Someone has asked exactly the same question not long ago. Google it for more details. Basically, you can not use Gamma only calculation. ---------------------------------------------------- Duy Le Postdoctoral Associate Department of Physics University of Central Florida. Website: http://www.physics.ucf.edu/~dle On Sun, Jul 22, 2012 at 8:14 AM, henry odhiambo <henod2001 at yahoo.com> wrote: >? Gamma-point tricks > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120722/578b7ab8/attachment-0001.htm ------------------------------ Message: 3 Date: Sun, 22 Jul 2012 19:16:07 +0530 From: bramha pandey <[email protected]> Subject: Re: [Pw_forum] Gamm-point tricks To: PWSCF Forum <pw_forum at pwscf.org>, henod2001 at yahoo.com Message-ID: ??? <CAC2dNGEHSbWO_ja9uhJUtKJEaaGcPOUxfZzQy-eF2UEhN+qneQ at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear Henry, you can firstly set k-points automatic in scf input file run, then it will help i hope so. On Sun, Jul 22, 2012 at 5:44 PM, henry odhiambo <henod2001 at yahoo.com> wrote: > Dear users, > > I am doing phonon calculation using the code ph.x > > However, I get the error message bellow: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >? ? ???from phq_readin : error #? ? ? ???1 >? ? ???cannot start from pw.x data file using Gamma-point tricks > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > I never experienced this before. > > Could someone, please, help me identify the problem. > > Henry Otunga > Dept. of Physics > Maseno University > Kenya > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120722/fee5cc80/attachment-0001.htm ------------------------------ Message: 4 Date: Sun, 22 Jul 2012 16:16:51 +0200 From: Giuseppe Mattioli <[email protected]> Subject: Re: [Pw_forum] Gamm-point tricks To: pw_forum at pwscf.org Message-ID: <20120722161651.8tkqyhwhz4040840 at webmail.sic.rm.cnr.it> Content-Type: text/plain;??? charset=ISO-8859-1;??? DelSp="Yes"; ??? format="flowed" More specifically, if your pw.x calculation has been performed by? using K_POINTS (gamma), you should perform an additional calculation? starting from your converged system, and using K_POINTS (automatic) 1, 1, 1, 0, 0, 0 HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy > Dear Henry, > you can firstly set k-points automatic in scf input file run, then it will > help i hope so. > > On Sun, Jul 22, 2012 at 5:44 PM, henry odhiambo <henod2001 at yahoo.com> > wrote: > >> Dear users, >> >> I am doing phonon calculation using the code ph.x >> >> However, I get the error message bellow: >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>? ? ???from phq_readin : error #? ? ? ???1 >>? ? ???cannot start from pw.x data file using Gamma-point tricks >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> I never experienced this before. >> >> Could someone, please, help me identify the problem. >> >> Henry Otunga >> Dept. of Physics >> Maseno University >> Kenya >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > ------------------------------ Message: 5 Date: Sun, 22 Jul 2012 23:55:15 +0300 From: "sylvian" <[email protected]> Subject: [Pw_forum] Etot in cp.x vs pw.x To: <pw_forum at pwscf.org> Message-ID: <000001cd684c$4d194f80$e74bee80$@com> Content-Type: text/plain; charset="us-ascii" Hello cp.x is printing an Etot at the end of the run (in my case something like -47 Ha). Taking its state at the end of the run, i.e. ions positions and charge density, as an input to pw.x (admittedly with a different pseudopotential)? I am getting a "total energy" differing by an order of magnitude (in my case -800 Ry). I guess that these two quantities are supposed to be somehow related, so what are they representing and why are they so different ? --------------------------------------------------- Sylvian Kahane Nuclear Research Center - Negev P.O.Box 9001, Beer-Sheva, 84190 Israel Physics Dept. fax: 972-8656-7878 email:? <mailto:skahane at bgumail.bgu.ac.il> sylviankahane at gmail.com --------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120722/4c75e503/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... 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