help! trying to generate band structure of my system
Posted: Mon Feb 10, 2020 5:18 pm
Hi, I am working on the crystal surfaces of hematite (Fe2O3). One surface I generated, {012}, which has been energetically minimised, and single point calculation has been performed on it. But I constantly fail to generate the band structure for it. Here is my INCAR:
NPAR=12
LWAVE = .FALSE.
PREC= High
ICHARG = 11
ENCUT = 600.0
ISPIN = 2
EDIFF= 1E-05
GGA = PS
NSW = 0
IBRION = -1
ISIF = 2
EDIFFG = -0.01
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1 -1
LDAUU = 4.60 0.00 0.00
LDAUJ = 0.30 0.00 0.00
LDAUPRINT = 2
LASPH = .TRUE.
LMAXMIX = 4
LORBIT=11
LREAL = Auto
IDIPOL = 3
LDIPOL = .TRUE.
SIGMA = 0.01
ISMEAR = -5
EMIN=-10
EMAX=10
NEDOS=1000
MAGMOM=48*5.0 48*-5.0 168*0.0 48*0.0
I got this error message: VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices.
WARNING: stress and forces are not correct
The previous calculations have all been successful, non-detailed DOS can be generated. I could also generate a valid vasprun.xml file for workfunction.
I am confused, please help! Thank you.
NPAR=12
LWAVE = .FALSE.
PREC= High
ICHARG = 11
ENCUT = 600.0
ISPIN = 2
EDIFF= 1E-05
GGA = PS
NSW = 0
IBRION = -1
ISIF = 2
EDIFFG = -0.01
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1 -1
LDAUU = 4.60 0.00 0.00
LDAUJ = 0.30 0.00 0.00
LDAUPRINT = 2
LASPH = .TRUE.
LMAXMIX = 4
LORBIT=11
LREAL = Auto
IDIPOL = 3
LDIPOL = .TRUE.
SIGMA = 0.01
ISMEAR = -5
EMIN=-10
EMAX=10
NEDOS=1000
MAGMOM=48*5.0 48*-5.0 168*0.0 48*0.0
I got this error message: VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices.
WARNING: stress and forces are not correct
The previous calculations have all been successful, non-detailed DOS can be generated. I could also generate a valid vasprun.xml file for workfunction.
I am confused, please help! Thank you.