PAW dataset and spin polarized calculations
Posted: Sun Sep 23, 2018 8:26 am
I was testing spin polarised tutorials as I need to work with Fe based systems.
while the abinit provided normconserving PSP is working exactly as given in tutorial, paw potential does not give spin polarisation. Am I missing additional settings?
here is the "occ" info from outputs.
PSPNC (26fe.pspnc)
occopt = 3 xclevel = 1
occopt = 3 xclevel = 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occopt 3
occupation numbers for kpt# 1
occupation numbers for kpt# 1
occupation numbers for kpt# 1
occ1 2.000000 1.999891 1.999891 1.229151 1.229151 0.286756
occ2 1.000000 0.999995 0.999995 0.983960 0.983960 0.694675
occopt 3
PAW (Fe.GGA_PBE-JTH.xml)
occopt = 3 xclevel = 2
occopt = 3 xclevel = 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
occopt 3
Augmentation waves occupancies Rhoij:
occupation numbers for kpt# 1
Augmentation waves occupancies Rhoij:
occupation numbers for kpt# 1
occupation numbers for kpt# 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
occopt 3
while the abinit provided normconserving PSP is working exactly as given in tutorial, paw potential does not give spin polarisation. Am I missing additional settings?
here is the "occ" info from outputs.
PSPNC (26fe.pspnc)
occopt = 3 xclevel = 1
occopt = 3 xclevel = 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occopt 3
occupation numbers for kpt# 1
occupation numbers for kpt# 1
occupation numbers for kpt# 1
occ1 2.000000 1.999891 1.999891 1.229151 1.229151 0.286756
occ2 1.000000 0.999995 0.999995 0.983960 0.983960 0.694675
occopt 3
PAW (Fe.GGA_PBE-JTH.xml)
occopt = 3 xclevel = 2
occopt = 3 xclevel = 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
occopt 3
Augmentation waves occupancies Rhoij:
occupation numbers for kpt# 1
Augmentation waves occupancies Rhoij:
occupation numbers for kpt# 1
occupation numbers for kpt# 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
occopt 3