[Wien] FW: Internal Coordinates minimization for Monoclinic

[Peter Blaha]

Most likely nobody can answer this question, because nobody understands your question.
At least I did not understand what you are really doing.

Did you run    x optimize with option 7 ?
Did you modify optimize.job or just run it unmodified ?
Did you put min_lapw instead or run_lapw ?
Did you find the structure with lowest total energy ?

> Coming back to my question, doing a 4-D optimization of a monoclinic 
> case by choosing Option 7, can we say with authority that
> 
> 1. Internal coordinates minimization of monoclinic case (with 18 atoms 
> per unit cell) keeping the lattice parameters same would be enough to 
> know the total energy.
> 

> In any case, after lapw_mini, the optimized coordinates are saved in the 
> case.struct, so running the SCf again would give the optimized total 
> energy.

Why would you run again an scf ? You already have one ?


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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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