[Wien] Problem with force minimization

[Maxim Rakitin]

Dear Saeed,

What system do you investigate? Did you perform scf-calculation without 
minimization? Was it successful?

Which errors did you get during minimization? In case you need to 
minimize forces along the z-axis only, you can "freeze" atom positions 
in case.inM file. There is a nice manual on structure optimization here: 
http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf. You can 
find all answers on your question in the document.

Best regards,
- Maxim Rakitin


26.10.2010 13:36, Saeed Bahramy пишет:
> Dear all,
>
> I'm trying to do force minimization using WIEN2K. I've tried different 
> schemes including PORT, NEW1 and NEWT, with different step sizes for 
> ionic movements, but none of them has worked so far. Regardless of 
> them method I use, the forces reach to certain values after few steps 
> and then remain unchnaged (better to say that they tends to oscillate 
> around some certain values). My system is rather simple and due to 
> symmetry consideration, the force values need to be minimized only 
> along the z axis.
>
> For minimization, I use the command: min_lapw -j "run_lapw -I -fc 1. 
> -ec 0.00001 -i 40"
>
> Could somebody tell me what I need to add or change in my command line 
> or in the input files, in order to optimize the atomic positions.
>
> Your help is greatly appreciated,
> Sincerely,
> S. Bahramy
>
>
>
>
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