Electronic convergence failure ZnO-Eu
Posted: Sun May 22, 2022 7:58 am
Dear Admin/Community,
I am struggling to get electronic convergence of Eu atom doped surface of ZnO.I tried everything as was mentioned in many support documents, for example-I used ICHARG=12, my system converged, then I used ICHARG=2, AMIX=0.1 ; BMIX=0.01-this resulted again in non convergence. Then as was suggested, I took ICHARG=2, AMIX=0.1 ; BMIX=0.01-which again resulted in non convergence. This is with PAW PBE , non magnetic calculations.
My INCAR looks like-
System = ZnO-Eu
# Startparameter for this run:
ISTART = 0 # job : 0-new, 1-cont, 2-samecut
NWRITE = 2 # write-flag & timer
PREC = Normal # Normal or accurate (medium, high low for compatibility) (Default:Normal)
ISYM = 0 # Symmetry constraints has not been applied (symmetry = off)
ICHARG = 2 # charge: 0-wave, 1-file, 2-atom, >10-const (Default: 2 if ISTART=0, else 0)
########################
ISMEAR = 1
SIGMA = 0.1
########################
# Electronic Relaxation 1
ENCUT = 520 # eV
NELM = 50; # of ELM(maximum number of electronic SC (selfconsistency)) steps (Defaults)
AMIX = 0.1
BMIX = 3.0
AMIN = 0.01
# EDIFF = 1.e-5 # energy stopping-criterion for ELM
LREAL = Auto # Auto # real-space projection scheme for systems containing more than 20 atoms
########################
#Ionic relaxation
# EDIFFG = -0.01 # stopping-criterion for geometry steps
NSW = 1000 # number of steps for IOM
IBRION = 2 # ionic relaxation: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
ISIF = 2 # stress and relaxation
########################
POTIM = 0.1 #`scaling constant' in all minimization algorithms (time-step for ionic-motion)
########################
#Dispersion Interaction
IVDW = 11 ## adding a semi-empirical dispersion potential to Kohn-Sham DFT energy (11: zero damping DFT-D3 method of Grimme; 10: DFT-D2 method of Grimme)
########################
LWAVE = .FALSE.
NCORE = 8
---
Kindly suggest.
Thanks,
Regards,
Dr. Abhishek Mishra
UCL, London
UPES, Dehradun, India
I am struggling to get electronic convergence of Eu atom doped surface of ZnO.I tried everything as was mentioned in many support documents, for example-I used ICHARG=12, my system converged, then I used ICHARG=2, AMIX=0.1 ; BMIX=0.01-this resulted again in non convergence. Then as was suggested, I took ICHARG=2, AMIX=0.1 ; BMIX=0.01-which again resulted in non convergence. This is with PAW PBE , non magnetic calculations.
My INCAR looks like-
System = ZnO-Eu
# Startparameter for this run:
ISTART = 0 # job : 0-new, 1-cont, 2-samecut
NWRITE = 2 # write-flag & timer
PREC = Normal # Normal or accurate (medium, high low for compatibility) (Default:Normal)
ISYM = 0 # Symmetry constraints has not been applied (symmetry = off)
ICHARG = 2 # charge: 0-wave, 1-file, 2-atom, >10-const (Default: 2 if ISTART=0, else 0)
########################
ISMEAR = 1
SIGMA = 0.1
########################
# Electronic Relaxation 1
ENCUT = 520 # eV
NELM = 50; # of ELM(maximum number of electronic SC (selfconsistency)) steps (Defaults)
AMIX = 0.1
BMIX = 3.0
AMIN = 0.01
# EDIFF = 1.e-5 # energy stopping-criterion for ELM
LREAL = Auto # Auto # real-space projection scheme for systems containing more than 20 atoms
########################
#Ionic relaxation
# EDIFFG = -0.01 # stopping-criterion for geometry steps
NSW = 1000 # number of steps for IOM
IBRION = 2 # ionic relaxation: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
ISIF = 2 # stress and relaxation
########################
POTIM = 0.1 #`scaling constant' in all minimization algorithms (time-step for ionic-motion)
########################
#Dispersion Interaction
IVDW = 11 ## adding a semi-empirical dispersion potential to Kohn-Sham DFT energy (11: zero damping DFT-D3 method of Grimme; 10: DFT-D2 method of Grimme)
########################
LWAVE = .FALSE.
NCORE = 8
---
Kindly suggest.
Thanks,
Regards,
Dr. Abhishek Mishra
UCL, London
UPES, Dehradun, India