[Wien] Right Track

[mkhsabra at aec.org.sy]

Dear Prof. Blaha;

thank you very much for your help.

RMT of H is 0.5 
I have got Gmin > Gmax I changed Gmin to 2 and Gmax to about 16.
k point: I put 1500 in the box. But when I started the job I have got 
job started in parallel mode
hostname1 [85]
hostname2 [85]
hostname3 [85]

So should I kill the job or continue since is started 16 days ago.

Thank agin

M. K. Sabra

> > I inceased the NPT and NPT00 according to an advise from the maling list
> that
> > when you have H atom, and also because the warning in the file *.outputst
> due
> > to lstart.
> 
> I can't remember this discussion, but PLEASE, DO NOT change NPT and NPT00
> to
> these large values. The defaults should be large enough (ignore the warnings
> in
> *outputst)
> 
> You said you have C and H in the structure. What is RMT of H ?  It is
> probably small (lt. 0.7 bohr ?) so you should reduce RKMAX to 3-4.
> 
> GMAX should be large (20).
> 
> How many k-points are you using ? Probably this is an isolated molecule or
> a molecular crystal and does NOT require many k-points. Maybe ONE is
> enough!
> 
> Regards
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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