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fix Vasp INCAR for NiO example

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This commit is contained in:
Alexander Hampel 2021-08-16 12:58:22 -04:00
parent a1b5421864
commit f66848f303
1 changed files with 13 additions and 6 deletions
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19
doc/tutorials/images_scripts/INCAR
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@ -2,11 +2,18 @@ System = NiO
ISMEAR = -5 ISMEAR = -5
# the energy window to optimize projector channels # converge wave functions
EMIN = -3 EDIFF = 1.E-7
EMAX = 7 PREC = accurate
# optimize performance
NCORE = 4
NBANDS = 24
# the energy window to optimize projector channels (absolute)
EMIN = -3
EMAX = 10
NBANDS = 16
LMAXMIX = 6 LMAXMIX = 6
# switch off all symmetries # switch off all symmetries
@ -14,5 +21,5 @@ ISYM = -1
# project to Ni d and O p states # project to Ni d and O p states
LORBIT = 14 LORBIT = 14
LOCPROJ = 1 : d : Pr 1 LOCPROJ = 1 : d : Pr
LOCPROJ = 2 : p : Pr 1 LOCPROJ = 2 : p : Pr