[Wien] About min when including spin-orbit coupling

[xianghjun]

Dear Prof. Cottenier,
 
  Thank you very much for your help.

Best regards,
Hongjun Xiang


Stefaan Cottenier wrote:

> 
>  
>
>>I want know the status of the implementation of the spin-orbit
>>coupling,
>>since I learn from http://www.wien2k.at/reg_user/limitations/ that
>>"*In spin-orbit calculations forces are not yet implemented*".
>>However, when I using the min program with -so switch
>>to optimize the structure, I don't see any warning or error.
>>So, is the procedure to obtain the relaxed structure correct?
>>    
>>
>
>The 'forces' obtained with -so are not correct, hence also your 
>minimization is not (but indeed, no warning is given). If you are 
>lucky, the effect is small: try it by comparing the forces for one case 
>with and without -so. The best one can do at present is to do the 
>minimization without -so, and only use -so for the relaxed structure. 
>If the influence of spîn-orbit coupling on the forces is relatively 
>small, this procedure is acceptable.
>
>Stefaan
>
>
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