<DIV>Dear Gabriele Sclauzero, </DIV>
<DIV> Thank you for your help. <BR>Best regards</DIV>
<DIV>Lihui<BR></DIV>
<DIV><BR>--<BR>
<DIV>
<DIV><FONT face="Arial" size="3">======================================</FONT></DIV>
<DIV><FONT face="Arial" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Arial" size="3">PH.D Candidate in Electrochemistry </FONT></DIV>
<DIV><FONT face="Arial" size="3">College of Chemistry and Molecular Science </FONT></DIV>
<DIV><FONT face="Arial" size="3">Wuhan University,<EM>430072</EM>,Hubei Province,China </FONT></DIV>
<DIV><EM><FONT face="Arial" size="3">E-mail:</FONT><A href="mailto:oulihui666@126.com" target="_blank"><FONT face="Arial" size="3">oulihui666@126.com</FONT></A></EM></DIV>
<DIV><FONT face="Arial" size="3">======================================</FONT><BR>>Date: Mon, 24 Aug 2009 08:45:32 +0200<BR>>From: Gabriele Sclauzero <sclauzer@sissa.it><BR>>Subject: Re: [Pw_forum] Reply (was Frequency and zero point energy<BR>> calculations)<BR>>To: PWSCF Forum <pw_forum@pwscf.org><BR>>Message-ID: <4A92370C.6040106@sissa.it><BR>>Content-Type: text/plain; charset=utf-8; format=flowed<BR>><BR>><BR>>Dear Lihui,<BR>><BR>> I have an update to this answer: for phonon calculations based on data produced by <BR>>pw.x using gamma point tricks (i.e. K_POINTS GAMMA), you should use the code phcg.x in the <BR>>Gamma/ directory, not ph.x.<BR>><BR>>regards,<BR>><BR>>GS<BR>><BR>>Gabriele Sclauzero wrote:<BR>>> Dear Lihui,<BR>>> <BR>>> oulihui666 wrote:<BR>>>> Dear Gabriele Sclauzero,<BR>>>> I am intend to calculate the frequency of CO2 molecule, so I should <BR>>>> perform scf calculation at first, when setting k points as gamma, it <BR>>>> will appear a error in the process of calculating frequency, as follows:<BR>>>> ***********************************************************************<BR>>>> from phq_readin. error #1<BR>>>> cannot start from pw.x data file using Gamma-point tricks<BR>>>> ***********************************************************************<BR>>> <BR>>> From what I can understand, this does not mean that you cannot do the calculation for the <BR>>> Gamma point only, but rather that the calculation cannot be done using Gamma <BR>>> point-specific algorithms (which are much faster than the general ones).<BR>>> You should anyway be allowed to do the calculation using<BR>>> K_POINTS AUTOMATIC<BR>>> 1 1 1 0 0 0<BR>>> which builds a k-point grid containing the Gamma point only, but does not use Gamma-point <BR>>> tricks.<BR>>> <BR>>> You can do the relaxations (and all other expensive pw calculations) using<BR>>> K_POINTS GAMMA<BR>>> and then, starting from the optimized atomic positions, do a nscf run using<BR>>> K_POINTS AUTOMATIC<BR>>> 1 1 1 0 0 0<BR>>> before the phonon run.<BR>>> <BR>>> Cheers<BR>>> <BR>>> GS<BR>>> <BR>>> P.S: please avoid private mails and stick to the thread you started in the forum, so that <BR>>> anyone can help and know when your problem has been solved. Thanks!<BR>>> <BR>>> <BR>>> <BR>>>> So I do not set k point as gamma in scf calculation.<BR>>>> <BR>>>> Best regards<BR>>>> Lihui <BR>>>><BR>>>> --<BR>>>> ======================================<BR>>>> Lihui Ou<BR>>>> PH.D Candidate in Electrochemistry <BR>>>> College of Chemistry and Molecular Science <BR>>>> Wuhan University,/430072/,Hubei Province,China <BR>>>> /E-mail:oulihui666@126.com <mailto:oulihui666@126.com>/<BR>>>> ======================================<BR>>>><BR>>>><BR>>>> ------------------------------------------------------------------------<BR>>>> ???????????,www.yeah.net <http://www.yeah.net/?from=footer><BR>>> <BR>><BR>>-- <BR>><BR>><BR>>o ------------------------------------------------ o<BR>>| Gabriele Sclauzero, PhD Student |<BR>>| c/o: SISSA & CNR-INFM Democritos, |<BR>>| via Beirut 2-4, 34014 Trieste (Italy) |<BR>>| email: sclauzer@sissa.it |<BR>>| phone: +39 040 3787 511 |<BR>>| skype: gurlonotturno |<BR>>o ------------------------------------------------ o<BR>><BR>><BR>>------------------------------<BR>><BR>>_______________________________________________<BR>>Pw_forum mailing list<BR>>Pw_forum@pwscf.org<BR>>http://www.democritos.it/mailman/listinfo/pw_forum<BR>><BR>><BR>>End of Pw_forum Digest, Vol 26, Issue 63<BR>>****************************************<BR></DIV></DIV></DIV><br><br><span title="neteasefooter"/><hr/>
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