[Pw_forum] nonmagnetic solution of bct Fe
hqzhou at nju.edu.cn
Thu Jan 24 10:26:21 CET 2008
Your system should have only one atom and then you can get a slightly
smaller total and absolute magnetization than Fe-bcc.
Dr. Huiqun Zhou
@Nanjing University, China
> -----Original Message-----
> 发件人: Hongbin Zhang <h.zhang at ifw-dresden.de>
> 日期: Wed, 23 Jan 2008 19:19:09 +0100
> 收件人: <pw_forum at pwscf.org>
> 主题: [Pw_forum] nonmagnetic solution of bct Fe
> Dear all users,
> I am trying to do some test calculation of Fe, actually, bct Fe, with
> pwscf 3.2.3. However, with the input file attached, I got a nonmagnetic
> state --- the total magnetic moments is ZERO.
> However, the input file works for bcc Fe and FePt, at least I could get
> Ferromagnetic states for these two.
> Any comments? or suggestions? Thanks a lot.
> PS: I also tried without starting_magnetization(2), which is correct
> according the DOC/INPUT_PW, but nonmagnetic still.
> Best wishes,
> Hongbin Zhang
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