[Wien] MAE

[pieper]

Dear Irina,

I did not see this when I first answered your question, but now I do have
the impression that you try to follow the experimentlists way to point the
magnetization in some direction: you apply a field (of 9 T, from your SC
Nb-magnet) along that direction. Note, however, that this will NOT work
with Wien2k. There you fix the orientation of the moments during the
initialisation procedure (in case.inso)! 

Best regards,

Martin

On Tue, 26 Apr 2011 16:36:11 +0200, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> The "orb" step produces a file case.vorbup/dn, but this file is used
> only when you specify -orb/-orbc   for runsp.
> 
> 
> 
> Am 20.04.2011 20:02, schrieb Ирина Шихман:
>> Dear Dr.Blaha and WIEN2K users,
>>
>> May be, I have to specify my actions step by step.
>>
>> 1) After init.calc. I made case.inorb file with external field
>>
>> 3 2 0
>> BROYD 0.3
>> 2 1 2
>> 3 1 2
>> 9.
>> 0. 0. 1.
>>
>>
>> 2) Then I ran single program called "orb"
>>
>> 3) After that, I ran SCF calculations
>>
>> I think, that result of this calculations is in the SCF files. So I
>> analysed SCF-files and I saw that total Energy almost the same as one
>> in my previous calculations without external field.
>>
>> I'll be very pleased if anyone would tell me, what was wrong in my
>> actions.
>>
>> Best regards,
>> Irina
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-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universitätsplatz 5
A-8010 Graz
Austria
Tel. +43-1-58801-13132
+43-316-380-8564