[Wien] more on LAPW2 weight and Fermi

[Peter Blaha]

Yes, this is probably the problem. EF is "manually" increased to process 
in some other programs also states which are above EF (but have a small 
occupancy in such broadening methods). This increase is done internally 
for Gauss and TETRA (0.5), but for TEMP the printed EF has it variable 
depending on E-temp.

I must admit that I would never have tried optics with TEMP or GAUSS, 
since, as Laurence mentioned, this will set EF not at the VBM but "in 
the middle of the gap". But since optics should start with a zero energy 
at the VBM, this is not ok.

For a metal, however, this might be a valid option.

At the moment it should be save to modify EF in case.weight and set it 
to the VBM.

I'll probably later on modify lapw2 to fix it consistently, but have to 
check if this modification is compatible with outher programs which use 
case.weight.




On 12/11/19 6:47 PM, Igor I Mazin wrote:
> I have been able to locate the source of the error. The weight files
> generated by lapw2 are supposed to have the actual value of EF in the
> first line. With the TETRA or GAUSS choices, they do. With the TEMP
> choice, they are displaced by exactly 30*T. Correspondingly, JOINT uses
> a wrong Fermi energy.
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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