Electronic convergence failure ZnO-Eu

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abhishek_mishra1
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Electronic convergence failure ZnO-Eu

#1 Post by abhishek_mishra1 » 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

andreas.singraber
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Re: Electronic convergence failure ZnO-Eu

#2 Post by andreas.singraber » Tue May 24, 2022 8:15 am

Hello Dr. Abhishek Mishra,

welcome to the VASP forum! Thank you for posting your findings, we are always interested in systems that are hard to converge. Could you please upload your in- and output files according to the forum posting guidelines, so we can have a closer look? Thank you!

All the best,
Andreas Singraber

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