2019-12-04 01:29:09 +01:00
|
|
|
SYSTEM = SrVO3
|
2019-12-05 01:19:22 +01:00
|
|
|
NCORE = 4
|
|
|
|
LMAXMIX=6
|
|
|
|
EDIFF = 1.E-10
|
2019-12-04 01:29:09 +01:00
|
|
|
|
2019-12-05 01:19:22 +01:00
|
|
|
# DOS energy window
|
|
|
|
NEDOS = 2001
|
2019-12-04 01:29:09 +01:00
|
|
|
|
|
|
|
! switch off symmetries
|
|
|
|
ISYM=-1
|
|
|
|
|
2019-12-05 01:19:22 +01:00
|
|
|
# Smearing procedure
|
2019-12-04 01:29:09 +01:00
|
|
|
ISMEAR = -5
|
|
|
|
|
2019-12-05 01:19:22 +01:00
|
|
|
# the energy window to optimize projector channels
|
2019-12-04 01:29:09 +01:00
|
|
|
EMIN = 3.9
|
|
|
|
EMAX = 7.1
|
|
|
|
|
2019-12-05 01:19:22 +01:00
|
|
|
# use the PAW channel optimization
|
|
|
|
LORBIT=14
|
|
|
|
|
|
|
|
# project to V d
|
|
|
|
LOCPROJ = 2 : d : Pr
|