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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

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

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

See IALGO and ALGO

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