Adding LSORBIT Causes Errors in WAVECAR
Posted: Mon Mar 30, 2020 10:08 am
I'm doing DFT calculations on 2D perovskite materials. I can run them without issue without using LSORBIT, but when I add it to my INCAR, I get a slew of errors in my slurm file related to the WAVECAR. INCAR and errors are listed below. Any help would be appreciated.
!Parallel Options
LPLANE = .TRUE. (Real space distribution)
!NPAR = 1 (Max is no. nodes)
ISYM=2
ALGO = Normal
!Electronic Relaxation
PREC = Low (Precision level for FFT grid)
LREAL = .TRUE. (Projection operators: automatic)
!ENMAX = 600.00 eV (Plane-wave cutoff)
NELM = 100 (Max number of SCF steps)
NELMIN = 5 (Min number of SCF steps)
EDIFF = 3E-09 (SCF convergence criteria)
!GGA = PE (PBE)
!Spin-orbit Coupling (This section new for SOC calculations)
LSORBIT = .TRUE. (Spin-orbit coupling)
LMAXMIX = 4
GGA_COMPAT = .FALSE.
!Output files
LORBIT = 11 (Prints PDOS)
!EMIN = 20 (EMIN for DOS)
!EMAX = 30 (EMAX for DOS)
Error Messages:
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of bands has changed, file: 280 present: 720
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 4 present: 5
trying to continue reading WAVECAR, but it might fail
WAVECAR: different cutoff or change in lattice found
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
ERROR: while reading WAVECAR, plane wave coefficients changed 44842
48119
!Parallel Options
LPLANE = .TRUE. (Real space distribution)
!NPAR = 1 (Max is no. nodes)
ISYM=2
ALGO = Normal
!Electronic Relaxation
PREC = Low (Precision level for FFT grid)
LREAL = .TRUE. (Projection operators: automatic)
!ENMAX = 600.00 eV (Plane-wave cutoff)
NELM = 100 (Max number of SCF steps)
NELMIN = 5 (Min number of SCF steps)
EDIFF = 3E-09 (SCF convergence criteria)
!GGA = PE (PBE)
!Spin-orbit Coupling (This section new for SOC calculations)
LSORBIT = .TRUE. (Spin-orbit coupling)
LMAXMIX = 4
GGA_COMPAT = .FALSE.
!Output files
LORBIT = 11 (Prints PDOS)
!EMIN = 20 (EMIN for DOS)
!EMAX = 30 (EMAX for DOS)
Error Messages:
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of bands has changed, file: 280 present: 720
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 4 present: 5
trying to continue reading WAVECAR, but it might fail
WAVECAR: different cutoff or change in lattice found
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
ERROR: while reading WAVECAR, plane wave coefficients changed 44842
48119