[Wien] Right Track

[Peter Blaha]

> I have killed the job. I started from the beginning :
> RMT for C 1.1 for H 0.55 nn-dist=2.059

When nn-dist is 2.059 you should use spheres of 1.3 and 0.65 (if you intend
to optimize the structure (forces)) or even 1.35 and 0.70 if you do not
want to optimize the structure.

Changing spheres from 0.55 to 0.70 makes the run more than 10 times faster.

> the outputst file has the warning !!!!
> in file in1_st, I changed Rmt*K-max from 7.0 to 3.0
> in in2_st , I changed Gamx from 14.0 20.0
> No. K point (Kgen) 500

Probably still too much!!! Since you do not tell us what exactly you want
to calculate we can only "guess". Start with ONE as I told you before.

> in file outputd Gmin=10.9 Gmax=20 and 17469 plane wave generated.
>
> Is this Ok. would I start ?

                                      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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