Dear Zhou Thank you very much for your kindly reply. I will follow your suggestion to do some test. Thanks again!
Weyl ? 2010/7/25 15:23, pw_forum-request at pwscf.org ??: > Message: 3 > Date: Sun, 25 Jul 2010 13:29:01 +0800 > From: Weyl Fang<weylfang at gmail.com> > Subject: [Pw_forum] starting_magnetization problem > To: pw_forum at pwscf.org > Message-ID:<4C4BCB9D.2040100 at gmail.com> > Content-Type: text/plain; charset=GB2312 > > Dear all, > > Recently i want to do a spin polarization calculation. After I read the > pw.x input file description, i know if i set the tot_magnetization to > unspecified the amount of electronic magnetization is determined during > the self-consistent cycle. So i set the tot_magnetization to > unspecified. But when i execute pw.x, i get a error message some > starting_magnetization MUST be set. But i get the message" If you fix > the magnetization with "tot_magnetization", you should not specify > starting_magnetization." from the pw.x input file description. If i > still should specify the starting_magnetization? And If i want the > amount of electronic magnetization determined during the self-consistent > cycle, how should i specify the starting_magnetization? > > Thanks for your help! > > Weyl > > =========================================================================== > > Weyl FANG > Graduate student in Chemical Engineering > State Key Laboratory of Materials-oriented Chemical Engineering > College of Chemistry and Chemical Engineering > Nanjing University of Technology, 210009, Nanjing, Jiangsu, China > **************************************************************************************************************** > Email: weylfang at gmail.com > Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, > Jiangsu, China > ********************************************************************* > ******************************************* > > > > > ------------------------------ > > Message: 4 > Date: Sun, 25 Jul 2010 15:11:14 +0800 > From: "Huiqun Zhou"<hqzhou at nju.edu.cn> > Subject: Re: [Pw_forum] starting_magnetization problem > To: "PWSCF Forum"<pw_forum at pwscf.org> > Message-ID:<92222650104D438D820AC98BE3172008 at solarflare> > Content-Type: text/plain; format=flowed; charset="ISO-8859-1"; > reply-type=original > > The manual is a little bit misleading. It just says implicitly: don't > let both tot_magnetization and starting_magnetization appear in > your input file simutanously, they are mutual exclusive. For your > purpose, you just need to define starting_magnetization and don't > bother yourself with defining tot_magnetization = -1 in the input, > which is not allowed according to your practice although it should > be OK logically. > > huiqun zhou > @earth sciences, nanjing university, china > > ----- Original Message ----- > From: "Weyl Fang"<weylfang at gmail.com> > To:<pw_forum at pwscf.org> > Sent: Sunday, July 25, 2010 1:29 PM > Subject: [Pw_forum] starting_magnetization problem > > > >> Dear all, >> >> Recently i want to do a spin polarization calculation. After I read the >> pw.x input file description, i know if i set the tot_magnetization to >> unspecified the amount of electronic magnetization is determined during >> the self-consistent cycle. So i set the tot_magnetization to >> unspecified. But when i execute pw.x, i get a error message some >> starting_magnetization MUST be set. But i get the message" If you fix >> the magnetization with "tot_magnetization", you should not specify >> starting_magnetization." from the pw.x input file description. If i >> still should specify the starting_magnetization? And If i want the >> amount of electronic magnetization determined during the self-consistent >> cycle, how should i specify the starting_magnetization? >> >> Thanks for your help! >> >> Weyl >> >> =========================================================================== >> >> Weyl FANG >> Graduate student in Chemical Engineering >> State Key Laboratory of Materials-oriented Chemical Engineering >> College of Chemistry and Chemical Engineering >> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China >> **************************************************************************************************************** >> Email: weylfang at gmail.com >> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, >> Nanjing, Jiangsu, China >> ********************************************************************* >> ******************************************* >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 37, Issue 56 > **************************************** > -- =========================================================================== Weyl FANG Graduate student in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China **************************************************************************************************************** Email: weylfang at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ********************************************************************* *******************************************
