[Wien] Right Track

[Jesus Angel Blanco Rodriguez]

Dear Peter,

As a Wien users´member, I need to change my email address to jabr at uniovi.es,
please could indicate me what we need to do?. Thank you in advance.

Best wishes
Jesus Angel Blanco




-----Mensaje original-----
De: wien-admin at zeus.theochem.tuwien.ac.at
[mailto:wien-admin at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: 20 April 2004 10:40
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: RE: [Wien] Right Track

> 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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