[Wien] QTL-B in *.scf vs. *.scf2

[Mr C.A. Bridges]

Dear Dr. Blaha,
I think that you are exactly right, it must be from the DOS calculation.
Thank you for your help,
Craig

On Mon, 25 Aug 2003, Peter Blaha wrote:

>> I have recently managed to converge a calculation, but with warnings
>> about the QTL-B value. I am confused about the different values
>> reported in case.scf and case.scf2. The values were taken from the
>> last cycle in case.scf, and the bottom of case.scf2.
>>
>> case.scf2: QTL-B VALUE .EQ.    9.67978   !!!!!!
>> case.scf :  QTL-B VALUE .EQ.    1.82283   !!!!!!
>
>Did you run any lapw2 after scf ? For instance for QTLs (DOS ??)
>Otherwise this is NOT acceptable. Check the "timestamp"  (ls -als) of
>those files. At what time have they been created ?
>
>The large QTL-B could be from unoccupied states from a DOS calculation. In
>this case this is no problem. When they are from the scf calculation I'd
>expect they come from a bad selection of the energy parameters. When you
>have real ghostbands in the scf, the scf cycle would most likely crash at
>some point.
>
>
>                                      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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