Queries about input and output files, running specific calculations, etc.
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wladerer
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#1
Post
by wladerer » Sat Oct 19, 2024 4:42 am
I have attempted to run a noncollinear calculation and there is no evidence that this correction was applied. Are there any logical flags I should be using? Or will this implicitly be applied to the eigenvalues without any notice?
Currently using VASP 6.4.1
Incar being used:
ALGO = Fast
AMIN = 0.01
EDIFF = 1e-06
EDIFFG = -0.01
ENCUT = 600 eV
GGA = PE
IBRION = 2
ISMEAR = 0
LASPH = True
LDAU = False
LMAXMIX = 4
LREAL = Auto
LWAVE = False
NELM = 100
PREC = Accurate
SIGMA = 0.05
KPAR = 16
NCORE = 64
LSORBIT = True
LORBIT = 11
NEDOS = 3001
MAGMOM = 300*0
BEXT = 0 0 1
Thank you.
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fabien_tran1
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#2
Post
by fabien_tran1 » Sat Oct 19, 2024 6:02 am
Hi,
If possible, could you please also provide the POSCAR file?
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wladerer
- Newbie
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#3
Post
by wladerer » Sat Oct 19, 2024 2:38 pm
Yes, this is a surface model of Bi2Se3
Bi6 Te9
1.00000000000000
4.4121999261322786 0.0000000000000000 0.0000000000000003
2.2060999630661380 3.8210772226063763 0.0000000000000003
0.0000000000000000 0.0000000000000000 61.2410951967233999
Bi Te
6 9
Selective dynamics
Direct
0.6666666666666714 0.6666666666666643 0.3001850917952144 T T T
0.6666666666666714 0.6666666666666643 0.6998149082047855 T T T
-0.0000000000000000 0.0000000000000000 0.4669286412688302 T T T
0.0000000000000000 -0.0000000000000000 0.3664462532074023 T T T
0.3333333333333286 0.3333333333333357 0.6335537467925978 T T T
0.3333333333333286 0.3333333333333357 0.5330713587311769 T T T
0.3333333333333286 0.3333333333333357 0.7277524297337633 T T T
0.0000000000000000 0.0000000000000000 0.6666011707295525 T T T
-0.0000000000000000 -0.0000000000000000 0.2722475702662436 T T T
0.6666666666666714 0.6666666666666643 0.3947051067531582 T T T
0.3333333333333286 0.3333333333333357 0.3333988292704474 T T T
0.3333333333333286 0.3333333333333357 0.4387654302895577 T T T
-0.0000000000000000 -0.0000000000000000 0.5612345697104423 T T T
0.6666666666666714 0.6666666666666643 0.5000000000000000 T T T
0.6666666666666714 0.6666666666666643 0.6052948932468418 T T T
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fabien_tran1
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#4
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by fabien_tran1 » Mon Oct 21, 2024 7:43 am
Indeed, it seems that no information related to BEXT are printed in the OUTCAR file. However, applying BEXT leads to a change in the results for the total energy, eigenvalues, etc., which indicates that BEXT is applied.