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" <[email protected]> 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 >
