LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
7 KB (990 words) - 15:06, 15 April 2022
LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
8 KB (1,173 words) - 09:45, 14 November 2019
LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
9 KB (1,330 words) - 09:45, 14 November 2019
DIAMOND ALGO = FAST ISMEAR = 0; SIGMA = 0.1; ICORELEVEL = 2 CLNT = 1 CLN = 1 CLL = 0 CLZ = 1.0 CH_LSPEC = .TRUE. CH_SIGMA = 0.5 NBANDS = 300 LREAL = A To...
14 KB (2,134 words) - 15:30, 15 April 2022
LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
10 KB (1,499 words) - 15:33, 15 April 2022
LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting ##################################...
10 KB (1,455 words) - 08:46, 19 July 2022
standard version. ISMEAR = 0 IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW =...
14 KB (2,278 words) - 09:43, 14 November 2019
LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0.0516 ############################# MD setting #####################################...
10 KB (1,608 words) - 09:44, 14 November 2019
super-cell size. general: System = cd-C PREC = Accurate ALGO = FAST ISMEAR = 0 SIGMA = 0.1; IBRION = 6 PHON_LMC = .TRUE. PHON_NSTRUCT = 0 PHON_NTLIST = 1 PHON_TLIST...
26 KB (4,023 words) - 15:22, 15 April 2022
with the following INCAR: SYSTEM = NiO AFM PREC = A EDIFF = 1E-6 ISMEAR = 0 SIGMA = 0.2 ISPIN = 2 MAGMOM = 1.0 -1.0 1.0 -1.0 \ 1.0 -1.0 1.0 -1.0 \ 1.0 -1.0...
13 KB (2,389 words) - 07:08, 19 September 2023
this example: K-Points 0 Gamma 1 1 1 0 0 0 #Basic parameters ISMEAR = 0 SIGMA = 0.1 LREAL = Auto ISYM = -1 NELM = 100 EDIFF = 1E-4 LWAVE = .FALSE. LCHARG...
25 KB (3,603 words) - 15:13, 15 April 2022
