[Wien] geometry optimization with spin-orbit interaction

[Peter Blaha]

WARNING:   Forces on atoms with SO are NOT CORRECT !
This is documented at several places!

What you can do is to remove SO for "light" atoms in case.inso and then optimized only the
positions of these atoms (constrain the "SO"-atoms in case.inM by putting 0 0 0 0 into the
corresponding line).



Am 03.10.2010 18:07, schrieb 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 пишет:
>> 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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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------