[Wien] problem with output file of lstart (fwd)
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Fri Nov 7 07:56:33 CET 2003
> Now I put R0=0.00005 for all atoms
This is not bad, but is not the optimal choice either. R0 is Z-dependent.
Never again specify anything for R0 in structgen (The TIC "getting
started" example does NOT say anything!!!). It will be set automatically
to the "best" values.
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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