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- From: verstraete@pcpm.ucl.ac.be
- To: forum@abinit.org
- Subject: Re: [abinit-forum] input file for bcc iron
- Date: Thu, 27 Jan 2005 11:18:31 +0100 (CET)
You should also comply with the abinit forum guidelines
http://www.abinit.org/community/?text=netiquette
and send us your full input+log or output. In particular, did you set spinat to a non 0 value? This is needed to break the spin symmetry. We also have no details about your pseudopotential, or how far your results actually are from experiment, if your self-consistent convergence was good enough etc...
good luck anyhow: magnetism with pseudopotentials is tricky.
Matthieu
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Matthieu Verstraete mailto:verstraete@pcpm.ucl.ac.be PCPM, Boltzmann, pl. Croix du Sud, 1 tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve Belgium fax: 010/ 47 34 52
- input file for bcc iron, e120231, 01/26/2005
- Re: [abinit-forum] input file for bcc iron, Masayoshi Mikami, 01/27/2005
- Re: [abinit-forum] input file for bcc iron, Xavier Gonze, 01/27/2005
- Re: [abinit-forum] input file for bcc iron, verstraete, 01/27/2005
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