[Wien] ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !

[Peter Blaha]

I think it happens in the rare magnetic cases where SO coupling breaks 
cubic symmetry and the LM list in case.in2c contains L=2 terms, but the 
case.clmsum file does not.

At the moment my suggestion would be to start the scf cycle with
runsp -so -s lapw1     to avoid the   lapw0 step.

I have to see how I can fix the problem more general.

Am 30.10.2010 10:15, schrieb Stefaan Cottenier:
>
>> When I add spin-orbit interaction to my calculation (UC and UN) I get
>> the following message after lapw0:
>>
>> ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
>>
>> Can somebody, please tell me what this is and what should I do to avoid
>> this message. Without spin-orbit, the calculation runs smoothly.
>
> How did you add spin-orbit coupling? I mean: what did you reply to all
> questions asked by initso_lapw ?
>
> Stefaan
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
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