ELF single point calc. with relaxation
Posted: Sat Mar 09, 2024 10:50 pm
Hello
is it possible calculate ELF for non optimized structures ?
Geometry from cif files.
is it possible calculate ELF for non optimized structures ?
Geometry from cif files.
Code: Select all
# General Setup
System = SP-VASP # Calculation Title
PREC = Accurate # Options: Normal, Medium, High, Low
ISTART = 0 # Job: 0-new 1-cont 2-samecut
ICHARG = 0 # initial charge density: 1-file 2-atom 10-cons 11-DOS
ISPIN = 2 # ISPIN = 1 Non-Spin polarised DFT, 2-Spin polarised Calculations
LELF = .TRUE. # Write ELFCAR or not
# Electronic Relaxation (SCF)
EDIFF = 1.0E-06 # Stopping criteria for ESC
IALGO = 48 # Electronic algorithm minimization
# Ionic Relaxation
EDIFFG = -1.0E-04 # Stopping criteria for ionic self cons steps
NSW = 0 # Max Number of ISC steps: 0- Single Point
IBRION = -1 # Ionic Relaxation Method: 0-MD 1-qNewton-RaphsonElectronic 2-CG
ISIF = 2 # Stress and Relaxation: 2-Ion 3-cell+ion
SIGMA = 0.05 # Insulators/semiconductors=0.1 metals=0.05
ISMEAR = 0 # Partial Occupancies for each Orbital
# -5 DOS, -2 from file, -1 Fermi Smear, 0 Gaussian Smea
ENMAX = 400
LPLANE=.TRUE.
LSCALU=.False.
GGA=PE
IVDW=11 #DFT-D3 method of Grimme with zero-damping function (available as of VASP.5.3.4)
# Parallelization
NCORE=6
NPAR=2
NSIM = 4