[Wien] hf error -monolayer

Brik Hamida hmd.brik at gmail.com
Mon Aug 7 16:10:17 CEST 2023


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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