[Wien] hf error -monolayer

[Peter Blaha]

Obviously your calculation is NOT at T=0 for the electronic system. You 
have probably TEMP/TEMPS in case.in2, which is the default choice for 2D 
systems.

Provided your k-mesh is good, your T=0 gap is between band 38 and 39, 
VBM=-.18599 and CBM=-.13542, but check it with the band structure (it 
could be that either the VBM or CBM is not in your scf k-mesh, eg. the 
Gamma point is missing in shifted meshes).


Am 07.08.2023 um 16:10 schrieb Brik Hamida:
> Dear
> I resolved the problem for  in.0  and hf calculation is OK.
>
> but I have only one question  :  The band number 39 is occupied. In 
> case.inhf, I put 42 as nband. But in the  band structure plot  , this 
> band (n°39) is considered as conduction band  . As I know ,  
> DFT-calculation by wien2k are carried at 0 K so conduction bands are 
> empty. Can you explain to me why ?  For gap measure , It is correct to 
> consider the band n°40 and to neglect n°39 ?
>
>           Bandranges (emin - emax) and occupancy:
> :BAN00028:  28   -0.520893   -0.454922  2.00000000
> :BAN00029:  29   -0.487152   -0.331808  2.00000000
> :BAN00030:  30   -0.472918   -0.313619  2.00000000
> :BAN00031:  31   -0.463319   -0.313618  2.00000000
> :BAN00032:  32   -0.420214   -0.310150  2.00000000
> :BAN00033:  33   -0.394617   -0.310149  2.00000000
> :BAN00034:  34   -0.386205   -0.263917  2.00000000
> :BAN00035:  35   -0.345706   -0.263915  2.00000000
> :BAN00036:  36   -0.239153   -0.229298  2.00000000
> :BAN00037:  37   -0.238511   -0.212695  2.00000000
> :BAN00038:  38   -0.215841   -0.185995  1.99999824
> :BAN00039:  39   -0.135426   -0.106796  0.00000176
> :BAN00040:  40   -0.105527   -0.051478  0.00000000
> :BAN00041:  41   -0.045448   -0.019097  0.00000000
> :BAN00042:  42   -0.045236   -0.004541  0.00000000
> :BAN00043:  43   -0.017546    0.080309  0.00000000
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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