[Wien] structure-optimization

[Laurence Marks]

I see no reason why not.

BUT, I strongly suggest that you do not use -in1new & -min at the same
time. The -in1new option creates problems for MSR1a according to tests that
I did some time ago.

Also, -cc 0.0001 is a very high convergence leve, I would use something
more like -cc 0.0005 or -cc 0.001

On Thu, Aug 6, 2015 at 8:22 AM, Seyyed Amir Abbas Emami <
a.a.emami at birjand.ac.ir> wrote:

> ​thank you very much
>
> But actually i was wondering can i use this script in volume optimization
> (optimize.job) to satisfy both force and charge convergence to obtain both
> optimized lattice parameters and atomic position of one with free internal
> parameters:
>
> min -j -I "runsp_lapw -I -fc 1.0 -i 400 -in1new 5 -cc 0.0001 -p"
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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