VASP - jspark85/share GitHub Wiki
backup
- mkdir temp ; cp POSCAR CONTCAR OUTCAR INCAR KPOINTS temp
POSCAR
Si
5.43
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
2
Selective dynamics
cartesian
0 0 0
0.25 0.25 0.25
KPOINTS
KPOINTS
0 ! 0 = automatic generation
Gamma ! Gamma vs Monkhorst
4 4 4 ! grid
0. 0. 0. ! shift
INCAR for getting PARCHG files
LPARD = .TRUE.
IBAND = Number(s)
#EINT
KPUSE = Number(s)
LSEPB = .TRUE.
LSEPK = .TRUE.
ISTART = 1
- 8.8 Band decomposed chargedensity (parameters)
- Dimension
grep "\*\*" PARCHG*
LDA+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 2 0 0
LDAUU = 6 6 0 0
LDAUJ = 0 0 0 0
LMAXMIX = 4
See On site Coulomb interaction LSDAU
HSE calculation
LHFCALC = .TRUE.
PRECFOCK = FAST
ALGO = Normal or Damped
LSUBROT = .TRUE.
TIME = 0.30 (Timestep for IALGO5X)
HFSCREEN= 0.20 (Switch to screened exchange-HSE06)
See Typical_hybrid_functional_Hartree_Fock_calculations
Band structure calculation
- There are three procedures. See Example
- Check magnetic moment (LORBIT = 11) when you perform spin-polarized calculations, especially when you perform non-self- consistent-field calculations.
k-point 10
Dielectric function
- LOPTICS Find "REAL DIELECTRIC FUNCTION"
- Dielectric properties of SiC
- Improving the dielectric function
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
Convergence
ALGO = Damped or All
LSUBROT = .TRUE.
AMIX=0.1 ; BMIX=0.01
BMIX=3.0 ; AMIN=0.01
Wannier90
NBANDS =
LWANNIER90 = .TRUE.
ALGO = None
NELMIN = 0
ISTART = 1
#NPAR
Polarization
ICORELEVEL
ICORELEVEL = 2
CLNT = 4
CLN = 1
CLL = 0
CLZ = 1
- ALGO = Damped vs. Normal
Reduce calculation size
- NKRED, NKREDX, NKREDY, NKREDZ
Vibrational frequency
Automation