ELF single point calc. with relaxation

[radosaw_filas]

Hello
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

[fabien_tran1]

Hi,

Yes. There is no reason to expect it would not be the case. However, keep in mind that if the non-optimized and optimized structures differ significantly, then the ELFs calculated at both structures may possibly show some important differences.