geometry optimization with spin-orbit interaction (from wien mailing list )

Zhiyong Zhang Sat, 2 Oct 2010 22:17:24 -0700 (PDT)

 

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 

Maxim Rakitin Sun, 03 Oct 2010 22:07:38 +0600

 

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 

Peter Blaha Sun, 03 Oct 2010 20:47:46 +0200

 

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).

Reference: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03285.html