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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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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