Dear Gabriele Sclauzero, Thank you for your help. Best regards Lihui
-- ====================================== Lihui Ou PH.D Candidate in Electrochemistry College of Chemistry and Molecular Science Wuhan University,430072,Hubei Province,China E-mail:oulihui666 at 126.com ====================================== >Date: Mon, 24 Aug 2009 08:45:32 +0200 >From: Gabriele Sclauzero <sclauzer at sissa.it> >Subject: Re: [Pw_forum] Reply (was Frequency and zero point energy > calculations) >To: PWSCF Forum <pw_forum at pwscf.org> >Message-ID: <4A92370C.6040106 at sissa.it> >Content-Type: text/plain; charset=utf-8; format=flowed > > >Dear Lihui, > > I have an update to this answer: for phonon calculations based on data > produced by >pw.x using gamma point tricks (i.e. K_POINTS GAMMA), you should use the code >phcg.x in the >Gamma/ directory, not ph.x. > >regards, > >GS > >Gabriele Sclauzero wrote: >> Dear Lihui, >> >> oulihui666 wrote: >>> Dear Gabriele Sclauzero, >>> I am intend to calculate the frequency of CO2 molecule, so I should >>> perform scf calculation at first, when setting k points as gamma, it >>> will appear a error in the process of calculating frequency, as follows: >>> *********************************************************************** >>> from phq_readin. error #1 >>> cannot start from pw.x data file using Gamma-point tricks >>> *********************************************************************** >> >> From what I can understand, this does not mean that you cannot do the >> calculation for the >> Gamma point only, but rather that the calculation cannot be done using Gamma >> point-specific algorithms (which are much faster than the general ones). >> You should anyway be allowed to do the calculation using >> K_POINTS AUTOMATIC >> 1 1 1 0 0 0 >> which builds a k-point grid containing the Gamma point only, but does not >> use Gamma-point >> tricks. >> >> You can do the relaxations (and all other expensive pw calculations) using >> K_POINTS GAMMA >> and then, starting from the optimized atomic positions, do a nscf run using >> K_POINTS AUTOMATIC >> 1 1 1 0 0 0 >> before the phonon run. >> >> Cheers >> >> GS >> >> P.S: please avoid private mails and stick to the thread you started in the >> forum, so that >> anyone can help and know when your problem has been solved. Thanks! >> >> >> >>> So I do not set k point as gamma in scf calculation. >>> >>> Best regards >>> Lihui >>> >>> -- >>> ====================================== >>> Lihui Ou >>> PH.D Candidate in Electrochemistry >>> College of Chemistry and Molecular Science >>> Wuhan University,/430072/,Hubei Province,China >>> /E-mail:oulihui666 at 126.com <mailto:oulihui666 at 126.com>/ >>> ====================================== >>> >>> >>> ------------------------------------------------------------------------ >>> ???????????,www.yeah.net <http://www.yeah.net/?from=footer> >> > >-- > > >o ------------------------------------------------ o >| Gabriele Sclauzero, PhD Student | >| c/o: SISSA & CNR-INFM Democritos, | >| via Beirut 2-4, 34014 Trieste (Italy) | >| email: sclauzer at sissa.it | >| phone: +39 040 3787 511 | >| skype: gurlonotturno | >o ------------------------------------------------ o > > >------------------------------ > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > >End of Pw_forum Digest, Vol 26, Issue 63 >**************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090824/20d75891/attachment-0001.htm
