Questions about optB88-vdW settings
Posted: Tue Nov 14, 2023 1:17 pm
Hi I tried to use optB88-vdW to optimize my structure. Here is my INCAR;
But I have this error at the end of first ionic step:
Where can I find this parameter? The website in VASP https://www.chemiebn.uni-bonn.de/pctc/m ... ctionalsbj do not have these parameters.
Code: Select all
ISTART = 0 # Read existing wavefunction =1
ICHARG = 2 # Default=2 if ISTART=0. Non-self-consistent: GGA/LDA band structures, =11
LWAVE =.FALSE. # Write WAVECAR or not
KGAMMA = .TRUE.
KSPACING = 0.16
GGA = BO
PARAM1 = 0.1833333333
PARAM2 = 0.22
AGGAC = 0.0
LUSE_VDW = .TRUE.
LASPH = .TRUE.
# Parallelisation
LPLANE = .FALSE. # Real space distribution; supercells
NCORE = 1 # Max is no. nodes; don't set for hybrids##
# NSIM = 1 # Divides k-grid into separate groups
KPAR = 8 # Divides k-grid into separate groups
# NPAR = 4 # Divides k-grid into separate groups
# Electronic relaxation
PREC = High # Precision level, Normal or High
ALGO = VeryFast
LREAL = Auto # Auto for molecule containing for than 20 ionics
ENCUT = 550 # Cut-off energy for plane wave basis set, in eV, default=max ENMAX in POTCAR,for bulk structure relaxation, ENCUT=1.3 * default
NELM = 100 # Max SCF steps
NELMIN = 5 # MIN SCF steps
EDIFF = 1E-06 # SCF energy convergence, this number is quite precise
ISPIN = 1 # Closed shell DFT
IVDW = 12 # DFT-D3 method of Grimme with zero-damping function
# Ionic relaxation
EDIFFG = -0.01 # Ionic convergence; eV/AA^3
ISMEAR = 0 # Gaussian smearing; metals:1
SIGMA = 0.05 # Smearing value in eV; metals:0.2
ISYM = 2 # =0 for MD
# Molecuar dynamics
IBRION = 2 # =0 for molecular dynamics
NSW = 500 # MAX Inonic relaxation steps
ISIF = 2 # NpT ensembleCode: Select all
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Unsupported xc functional, please specify VDW_A1, VDW_A2, and |
| VDW_S8 in the INCAR file. |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------