[Wien] problem in 2Doptimize.job or in my method ...

[Fecher, Gerhard]

I guess one first needs to know why the nn problem occurs,
then the solution of the problem is much simpler.
I would NEVER compare calculations with different RMT settings !

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 Lyudmila Dobysheva [lyuka17 at mail.ru]
Gesendet: Donnerstag, 12. Januar 2017 08:31
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] problem in 2Doptimize.job or in my method ...

12.01.2017 01:15, Dr. K. C. Bhamu wrote:
>     _In the new test, I did not encounter the nn problem for "-6 -4 -2 0
>     2 4 6" volume changes and -4, -2, 0 2 4 for c/a._
>     _Should I take this small value only? __I wanted to optimise it for
>     some more parameters but it giving nn error beyod these range._

Yes, first you optimize in the range which works, then you look at the
results and if the minimum that you are searching is inside this range -
you have it, if it is at closer distance (where now you have the nn
problem) you decrease Rmt and calculate again.

Best wishes
   Lyudmila Dobysheva
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