[Wien] Rhombohederal Structure-Boron

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Sat Sep 13 11:35:27 CEST 2003

> 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.)

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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