[Wien] about warning in xdstart
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Jul 4 10:36:00 CEST 2006
For generating the starting density of an scf run you can completely
ignore this warnings.
> Dear users
> I want to run wien for hydrogen with lattice parameter (1.4 Angstrom) and
> lattice structure (SC) but when I run xdstart I saw a warning that is
>
> WARNING !!!! For good atomic total energies you should probably change the
> radial mesh (reduce NRAD or increase R0), or increase PARAMETERS NPT and
> NPT00
> 971 RADIAL MESH POINTS REACH UP TO 4.99424846391386
> I increase R0 step by step until .01 but the problem didn't solve and also i
> increase NPT to 971,again it didn't solve my problem .
> And also I search in the mailing box but i didn't find any useful thing
> about my problem
> would you please tell me what i should do?
> thanks a lot
>
> --
> AMIN
>
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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