There is a puzzling problem in applying esternal field
Posted: Tue Jul 04, 2017 9:23 am
Is there any solution for "LAPACK: Routine ZPOTRF failed 1" when applying esternal electrostatic field in slab. My simulation died after relax one Ionic step. Any suggestion will be highly appreciated. As shown below:
1 F= -.11576990E+05 E0= -.11576981E+05 d E =-.115770E+05
BRION: g(F)= 0.499E+04 g(S)= 0.743E+09
bond charge predicted
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
Here is my INCAR param:
# Start parameter for this run:
SYSTEM = PTO-STO supercell
# Electronic Relaxation 1
PREC = M # precision : medium, high low
ENCUT = 450
NELM = 60 # maximal ELM
EDIFF = 1E-02 # stopping-criterion for ELM
NELMDL = -5 # No. of inconsistent ELM
NELMIN = 4 # minimal ELM
# Ionic relaxation
EDIFFG = -0.03 # stopping-criterion for IOM
NSW = 400 # number of steps for IOM
IBRION = 1 # ionic relax: 0-MD 1-quasi-New 2-CG
# NFREE = 10 # No. of ionic steps kept in the iteration history
ISIF = 3 # stress and delaxation
POTIM = 0.5 # time step in MD and scaling constant in relax
ISYM = 0 # symmetry : 0-no 1,2-yes
# DOS related values:
# ISMEAR = 0 # smearing method : -5-tet -1-fermi 0-gaus 1-MP
# SIGMA = 0.1
# Electric Field parameters:
EFIELD = 0.005
LDIPOL = .TRUE.
IDIPOL = 3
# Electronic relaxation 2 (details)
ALGO = Normal # algorithm
LREAL = .FALSE. # space where projection will be done
# NBANDS = 550
# NWRITE = 3
# IMIX = 1
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
LMAXMIX = 4
# Write Flag
LWAVE = .FALSE.
LCHARG = .FALSE.
1 F= -.11576990E+05 E0= -.11576981E+05 d E =-.115770E+05
BRION: g(F)= 0.499E+04 g(S)= 0.743E+09
bond charge predicted
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
Here is my INCAR param:
# Start parameter for this run:
SYSTEM = PTO-STO supercell
# Electronic Relaxation 1
PREC = M # precision : medium, high low
ENCUT = 450
NELM = 60 # maximal ELM
EDIFF = 1E-02 # stopping-criterion for ELM
NELMDL = -5 # No. of inconsistent ELM
NELMIN = 4 # minimal ELM
# Ionic relaxation
EDIFFG = -0.03 # stopping-criterion for IOM
NSW = 400 # number of steps for IOM
IBRION = 1 # ionic relax: 0-MD 1-quasi-New 2-CG
# NFREE = 10 # No. of ionic steps kept in the iteration history
ISIF = 3 # stress and delaxation
POTIM = 0.5 # time step in MD and scaling constant in relax
ISYM = 0 # symmetry : 0-no 1,2-yes
# DOS related values:
# ISMEAR = 0 # smearing method : -5-tet -1-fermi 0-gaus 1-MP
# SIGMA = 0.1
# Electric Field parameters:
EFIELD = 0.005
LDIPOL = .TRUE.
IDIPOL = 3
# Electronic relaxation 2 (details)
ALGO = Normal # algorithm
LREAL = .FALSE. # space where projection will be done
# NBANDS = 550
# NWRITE = 3
# IMIX = 1
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
LMAXMIX = 4
# Write Flag
LWAVE = .FALSE.
LCHARG = .FALSE.