[Wien] AFM calculation

marziye foroughpour dornaforoughpour at gmail.com
Tue Sep 7 23:26:06 CEST 2010


---------- Forwarded message ----------
From: marziye foroughpour <dornaforoughpour at gmail.com>
Date: Mon, Sep 6, 2010 at 9:46 PM
Subject: Antiferromagnetic calculation
To: Wien at zeus.theochem.tuwien.ac.at


Dear Wien2k user's

 I'm using the Wien2k_5 version compiled with gfortran. I'd like to
know about the Anfinput,  for example I made a non-spinpolarized by
setting equal numbers of up and down electron  but I was stoped with
this error" afm needs input" and  the Case.struct supergroup  file was
empety with zero size, and I faced with the following massage

14, 'CaseAFM.outputafminput',  'unknown','formatted', 0
15, 'CaseAFM.inclmcopy_st',    'unknown','formatted', 0
16,'CaseAFM.clmup',            'old',    'formatted', 0
17,'CaseAFM.clmdn',            'old',    'formatted', 0
20,'CaseAFM.struct',           'old',    'formatted', 0
21,'Case.struct_supergroup','unknown','formatted', 0

What can I do?
please help me
Regards
Dorna Forough


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