[Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE

[Peter Blaha]

Using your struct file I tested the gaps. The results are exactly as 
expected:

psi11:/psi11/pblaha/test> grepline :gap '*scf' 1
in  6 files:
lda.scf::GAP (global)   :  0.243291 Ry =     3.310 eV (accurate value if 
proper k-mesh)
pbe.scf::GAP (global)   :  0.257682 Ry =     3.506 eV (accurate value if 
proper k-mesh)
mbj_lda.scf::GAP (global)   :  0.368924 Ry =     5.019 eV (accurate 
value if proper k-mesh)
mbj_lda_so.scf::GAP (this spin):  0.336905 Ry =     4.584 eV (accurate 
value if proper k-mesh)
mbj_pbe.scf::GAP (global)   :  0.368926 Ry =     5.020 eV (accurate 
value if proper k-mesh)
mbj_pbe_so.scf::GAP (this spin):  0.336901 Ry =     4.584 eV (accurate 
value if proper k-mesh)

The lda gap is smallest, PBE a bit larger, and both mbj after lda or mbj 
after pbe give the same large gap.
Including SO yields of course also identical gaps, which are  by about 
0.5 eV reduced.

PS These calculations are just ewith   -prec 1
PPS: make a diff of your in1 files of mbj_lda_so and mbj_pbe_so. Is Emax 
the same ?




Am 17.05.2024 um 14:14 schrieb Yakup Boran:
> Dear Dr. Blaha,
> 
> First of all, thank you for your time.
> 
> DIS of all calculations are below.
> 
> I checked the calculations again and everything seems correct to me (of 
> course, there might be something I am missing).
> 
> I also share the struct file below for more detailed information. I 
> would appreciate it if you could take a look at it when you have a chance.
> 

-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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