[Wien] query on optimization

[Dr. K. C. Bhamu]

Hello,

This is in continuation to my previous email. As I got unusual trend in
band gap so this is just to verify the procedure: I do not want to make any
mistake!!

For an optimization of  system having SG = 225 with at five volumes, say
-10, -5, 0, 5 10% with: min_lapw -j "run_lapw -cc 0.0001 -ec 0.00001 -fc
0.1 -p" I got nice parabola and optimized lattice parameter.

>From here, we can not take relaxed structure and we only can take optimized
lattice parameters as the program do not produce the exact relaxed
structure on the optimized lattice parameter.


If it is not giving the final relaxed structure at optimized lattice
parameter then  what is the mean of relaxing the structure during
optimization?


Using the optimized lattice parameter, do we need to relax the structure
during scf (say with any suitable -vxc)?  #I would say, yes!!



regards
Bhamu









Dr. K. C. Bhamu
National Postdoctoral Fellow,
Physical and Materials Chemistry Division
Mob. No.  +91-9975238952
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