[Wien] Rhombohederal Structure-Boron

[Peter Blaha]

> Suggestion:
> use the volopt and eosfit utilities to find equilibrium volume and bulk
> modulus.

My suggestion: Use    x optimize,   optimize.job,   AND   eplot_lapw !!
The latter requires  case.analysis and can be generated using
grepline :VOL '*.scf' 1 > case.analysis
grepline :ENE '*.scf' 1 >> case.analysis

eplot calls internally eosfit (and generates case.vol).


> Unfortunately the use eosfit is not well explained in the user guide,

Agreed. I'll update the information on eplot_lapw and eosfit in the UG.
(We are now "bound" to the w2web interface and thus this is not used as
much as before.)


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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