this version requires full pseudpotential generation information
Posted: Tue May 07, 2013 3:42 pm
I am running vasp 5.2.11 and using these pseudopotentials:
PAW_PBE La 06Sep2000
TITEL = PAW_PBE La 06Sep2000
PAW_PBE Mn_pv 02Aug2007
TITEL = PAW_PBE Mn_pv 02Aug2007
PAW_PBE O 08Apr2002
TITEL = PAW_PBE O 08Apr2002
The La and O are fine (can be used for other calculations, no problem) but even a simple total energy calculation using the Mn gives the following error:
this version requires full pseudpotential generation information
This is my INCAR. The problem persists with different Mn pseudopotentials (e.g. PAW Mn 03Mar1998) and if I leave out the LDA+U tags in the INCAR.
ISMEAR=-5
LWAVE = .FALSE.
LCHARG = .FALSE.
PREC= Accurate
ENCUT = 500
EDIFF=1e-6
NELMIN=6
IBRION=2
POTIM=0.25
# Now the LDA+U stuff
ISPIN=2
MAGMOM=0 6 0 0 0
VOSKOWN=1
LDAU=.TRUE.
LDAUTYPE=1
LDAUL=-1 2 -1
LDAUU=0.0 4.5 0.0
LDAUJ=0 0.9 0
LDAUPRINT=1
LMAXMIX=4 #Since we don't have f electrons
Help!
PAW_PBE La 06Sep2000
TITEL = PAW_PBE La 06Sep2000
PAW_PBE Mn_pv 02Aug2007
TITEL = PAW_PBE Mn_pv 02Aug2007
PAW_PBE O 08Apr2002
TITEL = PAW_PBE O 08Apr2002
The La and O are fine (can be used for other calculations, no problem) but even a simple total energy calculation using the Mn gives the following error:
this version requires full pseudpotential generation information
This is my INCAR. The problem persists with different Mn pseudopotentials (e.g. PAW Mn 03Mar1998) and if I leave out the LDA+U tags in the INCAR.
ISMEAR=-5
LWAVE = .FALSE.
LCHARG = .FALSE.
PREC= Accurate
ENCUT = 500
EDIFF=1e-6
NELMIN=6
IBRION=2
POTIM=0.25
# Now the LDA+U stuff
ISPIN=2
MAGMOM=0 6 0 0 0
VOSKOWN=1
LDAU=.TRUE.
LDAUTYPE=1
LDAUL=-1 2 -1
LDAUU=0.0 4.5 0.0
LDAUJ=0 0.9 0
LDAUPRINT=1
LMAXMIX=4 #Since we don't have f electrons
Help!