[Wien] query on optimization

[Fecher, Gerhard]

what does it mean
" the program do not produce the exact relaxed structure on the optimized lattice parameter" ?????

what is wrong ?
how did you decide that it is wrong ?

where do you have your initial parameters from ?

what material do you calculate ?

read the last question first !


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbhamu85 at gmail.com]
Gesendet: Freitag, 9. Februar 2018 06:24
An: A Mailing list for WIEN2k users
Betreff: [Wien] query on optimization

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