Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation KPAR = 2 # parallelization of k-points in two groups Copy the aforementioned file...
14 KB (1,763 words) - 10:44, 12 June 2024
calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma 6 6 6 0 0 0 The workflow of GW0+BSE calculations...
6 KB (791 words) - 13:20, 14 November 2019
calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 Automatic 0 Gamma 4 4 4 0 0 0 The calculated spectra can...
6 KB (1,027 words) - 13:47, 14 November 2019
Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation KPAR = 2 # parallelization of k-points in two groups Copy the aforementioned file...
10 KB (1,434 words) - 08:50, 13 June 2024
AEXX = 1.0 ; ALDAC = 0.0 ; AGGAC = 0.0 NKRED = 2 ISMEAR = 0 ; SIGMA = 0.05 KPAR = 8 NBANDS = 4 NKRED=2 is used for the downsample the k-space representation...
7 KB (1,120 words) - 13:21, 14 November 2019
calculation: System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER file...
7 KB (1,046 words) - 14:17, 14 November 2019
Gaussian smearing EDIFF = 1E-8 # high precision for groundstate calculation KPAR = 2 # parallelization of k-points in two groups Copy the aforementioned file...
13 KB (1,631 words) - 15:08, 8 April 2022
reduce the computation time further by adding k point parallelization with the KPAR tag. We use a denser k-point mesh in the KPOINTS file 2x2x2 Gamma-centered...
25 KB (3,601 words) - 15:13, 15 April 2022
