[Wien] total energy

[Peter Blaha]

If the QTL-b warning happens during the scf cycles, but is not present in the final cycles,
there should be no problems. If it is still present at the final cycle, you should do
something with the l=1 energy parameters of atom 14 (and related atoms).

Also the NE-warnings should not matter too much (limits accuracy of iterative diagonalization;
you cannot get DOS of higher empty states), only in cases where NE is almost NUME, it may
yield to wrong occupations for a metal, since a partly occupied "band" could be missing....

Am 04.09.2013 03:49, schrieb njudyp at sina.com:
> Hi everybody:
> when I use Wien2k to calculate the total energy, it has some warnings, e.g. " WARNING: NE limited by NUME in param.inc" or " QTL-B value eq.   7.43 in Band of energy
> -0.31938  ATOM=   14  L=  1". However, it can calculate successfully. My question is with these warnings, the total energy is still maintain accurate, or it can not be
> believable?
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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