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  • INCAR.DIAG file: System = Si PREC = Normal ; ENCUT = 250.0 ALGO = EXACT ; NELM = 1 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 NBANDS = 128 LOPTICS = .TRUE. ; LPEAD
    6 KB (791 words) - 13:20, 14 November 2019
  • parallelization of k-points in two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices, since WAVECAR from previous step is present
    14 KB (1,737 words) - 08:47, 14 November 2019
  • this to update the quasiparticle energies # in the Green's function (GW0) #NELM = 4 ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-8 At the bottom of the OUTCAR file
    7 KB (1,091 words) - 08:43, 14 November 2019
  • Step 1. The INCAR file INCAR.EXX is used in this step: ALGO = EIGENVAL ; NELM = 1 LWAVE = .FALSE. LHFCALC = .TRUE. AEXX = 1.0 ; ALDAC = 0.0 ; AGGAC = 0
    7 KB (1,120 words) - 13:21, 14 November 2019
  • = 1E-8 # finite field requires very tight convergence #LCALCEPS = .TRUE. #NELM = 100 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE INCAR for the frequency
    2 KB (308 words) - 13:20, 14 November 2019
  • following in the INCAR file: PREC = Normal ; ENCUT = 250.0 ALGO = EXACT ; NELM = 1 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 NBANDS = 32 # The number of bands
    6 KB (1,027 words) - 13:47, 14 November 2019
  • parallelization of k-points in two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices, since WAVECAR from previous step is present
    9 KB (1,423 words) - 08:47, 14 November 2019
  • is optional. INCAR (see INCAR.diag) ISMEAR = 0 SIGMA = 0.01 ALGO = Exact NELM = 1 NBANDS = 24 Run the hybrid functional calculation and call wannier90
    7 KB (938 words) - 14:18, 14 November 2019
  • 1 1 0 0 0 #Basic parameters ISMEAR = 0 SIGMA = 0.1 LREAL = Auto ISYM = -1 NELM = 100 EDIFF = 1E-4 LWAVE = .FALSE. LCHARG = .FALSE. #Parallelization of ab
    26 KB (4,688 words) - 09:07, 14 November 2019
  • parallelization of k-points in two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices, since WAVECAR from previous step is present
    13 KB (1,576 words) - 12:42, 9 July 2018