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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. ; LPEAD6 KB (791 words) - 16:35, 13 December 2017
- two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices, since WAVECAR12 KB (1,575 words) - 16:13, 9 July 2018
- of 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 = 05 KB (738 words) - 15:23, 3 July 2018
- 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 the7 KB (1,091 words) - 10:20, 3 July 2018
- 1E-8 # finite field requires very tight convergence #LCALCEPS = .TRUE. #NELM = 100 ## Leave this in ISMEAR = 0 SIGMA = 0.01 GGA = PE INCAR2 KB (293 words) - 11:14, 10 August 2017
- parallelization of k-points in two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices, since WAVECAR from previous9 KB (1,423 words) - 09:25, 17 September 2018
- 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 bands6 KB (1,010 words) - 18:29, 22 March 2018
- optional. INCAR (see INCAR.diag)ISMEAR = 0 SIGMA = 0.01 ALGO = Exact NELM = 1 NBANDS = 24 Run the hybrid functional calculation and call wannier907 KB (944 words) - 15:45, 26 March 2018
- two groups ALGO = Exact # exact diagonalization NELM = 1 # one electronic step suffices, since WAVECAR13 KB (1,630 words) - 12:42, 9 July 2018