I think there is an explanation about the use of these flags in the input_PW: starting_magnetization is ignored if you are performing a non-scf calculation, if you are restarting from a previous run, or restarting from an interrupted run. If you fix the magnetization with "tot_magnetization", you should not specify starting_magnetization.
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3119932 I think also you should provide the full input file you are using. BR ?????????????????????????? Dr. Ariadna Blanca Romero Research Associate Imperial College London Thomas Young Centre-Chemestry On 21 May 2014, at 15:03, H*X <85904751 at qq.com> wrote: > Sorry, I made a mistake when I wrote the mail. > > The part system in scf.in is as following: > &system > ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979, > nat=10, ntyp=4, > nspin=2, > ecutwfc=40, ecutrho=320, > occupations='fixed', > starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5, > tot_magnetization=0 > > > should I change the starting_magnetization(1) and starting_magnetization(2) > with different absolute value? And set tot_magnetization nonzero? > > Best regards, > > Xin > > > > ------------------ Original ------------------ > From: "Paolo Giannozzi";<paolo.giannozzi at uniud.it>; > 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 > . > _______________________________________________ > 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/20140521/560983fc/attachment.html
