groundstate calculation. INCAR (see INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8...
14 KB (1,739 words) - 11:41, 8 April 2022
0.05 KPAR = 8 NBANDS = 4 NKRED=2 is used for the downsample the k-space representation of the Fock-potential to save time. Using NBANDS=4 only occupied...
7 KB (1,120 words) - 13:21, 14 November 2019
ENCUT = 250.0 ALGO = EXACT ; NELM = 1 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 NBANDS = 128 LOPTICS = .TRUE. ; LPEAD = .TRUE. OMEGAMAX = 40 We use exact diagonalization...
6 KB (791 words) - 13:20, 14 November 2019
of the NBANDS-tag. To obtain the corresponding WAVEDER file we additionally specify LOPTICS=.TRUE.. INCAR (see INCAR.DIAG) ALGO = Exact NBANDS = 64 LOPTICS...
7 KB (1,091 words) - 08:43, 14 November 2019
by means of the NBANDS-tag. To obtain the corresponding WAVEDER file we additionally specify LOPTICS=.TRUE. INCAR ALGO = Exact NBANDS = 64 LOPTICS = .TRUE...
7 KB (1,000 words) - 08:45, 14 November 2019
the static calculation: ## Static dielectric properties by means of DFPT #NBANDS = 4 #EDIFF = 1E-6 #LEPSILON = .TRUE. ## try to add this to the DFPT calculation...
2 KB (308 words) - 13:20, 14 November 2019
groundstate calculation. INCAR (see INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8...
10 KB (1,491 words) - 14:38, 20 February 2024
00 0.00 0.00 0.25 0.25 0.25 INCAR (see INCAR.dft) ISMEAR = 0 SIGMA = 0.01 NBANDS = 8 KPOINTS (see KPOINTS.6) 6x6x6 0 G 6 6 6 0 0 0 Use preconverged CHGCAR...
7 KB (938 words) - 14:18, 14 November 2019
ENCUT = 250.0 ALGO = EXACT ; NELM = 1 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 NBANDS = 32 # The number of bands in the consecutive BSE calculation should be...
6 KB (1,027 words) - 13:47, 14 November 2019
ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS = 52 # GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM =...
3 KB (444 words) - 08:48, 11 April 2023
LREAL is NOT set. LREAL = A # helps for speed for large systems, not needed NBANDS = 30 # to safe memory, ??? = NELECT/2 KPOINTS automatic mesh 0 Auto 20 POSCAR...
4 KB (456 words) - 13:16, 14 November 2019
LREAL is NOT set. LREAL = A # helps for speed for large systems, not needed NBANDS = 25 # to safe memory, ??? = NELECT/2 KPOINTS automatic mesh 0 Auto 20 POSCAR...
4 KB (535 words) - 13:15, 14 November 2019
= 2 CLNT = 1 CLN = 1 CLL = 0 CLZ = 1.0 CH_LSPEC = .TRUE. CH_SIGMA = 0.5 NBANDS = 300 LREAL = A To promote a core electron into the conduction bands and...
14 KB (2,134 words) - 15:30, 15 April 2022
Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 2 EDIFF = 1.E-8 NBANDS = 16 LOPTICS = .TRUE. # needed for WAVEDER file LPEAD = .TRUE. OMEGAMAX...
7 KB (1,046 words) - 14:17, 14 November 2019
previous run, with the following INCAR INCAR (see INCAR.LOPTICS) ALGO = Exact NBANDS = 64 LOPTICS = .TRUE. ; CSHIFT = 0.100 NEDOS = 2000 ## and you might try...
14 KB (2,054 words) - 13:21, 14 November 2019
(refer to the wannier90 manual): default wannier90.win num_wann = 8 ! set to NBANDS by VASP use_bloch_phases = .T. begin unit_cell_cart 2.7150000 2.7150000...
16 KB (2,157 words) - 14:17, 14 November 2019
groundstate calculation. INCAR (see INCAR.DFT) SYSTEM = SrVO3 # system name NBANDS = 36 # small number of bands ISMEAR = 0 # Gaussian smearing EDIFF = 1E-8...
13 KB (1,631 words) - 15:08, 8 April 2022
