[Wien] geometry optimization with spin-orbit interaction

[Maxim Rakitin]

  Dear Zhiyong Zhang,

You can use '-j' option of min_lapw script (min_lapw -h :-) ). It will 
allow you to specify any runsp_lapw options you want. In your case it 
will be:
*    min_lapw -j "runsp_lapw -p -i 160 -ec 0.0001 -cc 0.0001 -in1ef -so -I"*
I usually use this way and don't have any problem. I hope that will help 
you.

Best regards,
     Maxim Rakitin

03.10.2010 11:17, Zhiyong Zhang ?????:
> Dear All,
>
> I have a few questions about geometry optimization. Is it possible to do geometry optimization with spin-orbit interaction? If so how do I set it up? I tried the following:
>
> min_lapw -p -I -sp -i 160 -ec 0.0001 -cc 0.0001 -in1ef
>
> But it didn't work. I would like to do a geometry optimization with the following scf options:
>
> runsp_lapw -p -i 160 -ec 0.0001 -cc 0.0001 -in1ef -so -I
>
> I can only make the optimization working with the following options though
>
> min_lapw -p -I -sp -i 160
>
> It seems like that I can't (1) specify the s.o. option for geometry optimizations and (2) set the convergence criteria for energy and charge other than the default for geometry optimization.
>
> Thanks a lot for any help!
>
> Zhiyong
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