The part system in scf.in is as following: ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979,
------------------ Original ------------------ From: "Paolo Giannozzi";<[email protected]>; Date: Wed, May 21, 2014 09:38 PM To: "PWSCF Forum"<pw_forum at pwscf.org>; Subject: Re: [Pw_forum] questions about the results of projwfc.x On Wed, 2014-05-21 at 20:09 +0800, H*X wrote: > But I got confused that there is no shift of spin up and spin down, > since we know that Fe atom is a ferromagnetic one. you know, the code doesn't. In magnetic sytems you have either to fix the magnetization, or to break symmetry. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum . -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140521/845bec76/attachment.html
