[Wien] structure-optimization

[Oleg Rubel]

Just a small technical addition:
The noise in E vs V plot obtained with mini is largely determined by the “tolf” value in *.inM file. The default value of 2 mRy/Bohr can be too large for the purpose of accurate determination of the lattice constant. Reducing tolf to 0.5 mRy/Bohr with -fc 0.2 switch may be not a bad idea. (Of course, the calculations will take longer.)

Oleg

> On Aug 7, 2015, at 12:19 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 
>> I run the volume optimization with that script but there is two question?
>> 
>> 1- Did the lattice obtain from equation of state, optimized with both degree of freedoms (lattice parameter and atomic position) ?
> 
> After running the script optimize.job containing min_lapw, you can try getting the EOS (equation of state) from eplot_lapw (or click Execution->optimize(V,c/a) in the left menu and E vs. volume plot in w2web) [1].  Additional information about eplot_lapw can be found in the WIEN2k usersguide [2].
> 
>> 2-How can i find the optimized atomic position from the results?
> 
> The atomic positions can be obtained from the optimized case.struct [1].
> 
> [1] http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf
> [2] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html