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Re: [abinit-forum] input file for bcc iron


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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



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