[Wien] query for geometry optimization

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sun Apr 16 13:18:13 CEST 2017


Dear Wien2k users

I am optimizing a cubic structure by varying V vs. a,b,c from w2web -10,
-5, 0 ,5 , 10% change.
with the following run command in optimize.job:

 min -j 'run_lapw -ec 0.0001  -p -fc 2 -i 200'

I have two basic queries here:

1. Is it appropriate to do a force optimization with min switch?
because If I do -fc with min_lapw, I do not know in which file it updates
the relaxed structure.
or simple I should do optimization without -fc switch?


1. If I aimed to do a -sp calculation for band structure, then is it okay
to use the optimized lattice parameters from -non sp optimized calculation
as mentioned above or I need to do an optimization with -sp?


regards
Bhamu
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