False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False. LCHARG = .False. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 0 0 2 0 0 -2 6*0...
2 KB (343 words) - 08:48, 11 April 2023
calculate l-m decomposed DOS LWAVE = .FALSE. # do not overwrite WAVECAR LCHARG = .FALSE. # do not overwrite CHGCAR and requires the apropriate WAVECAR...
14 KB (1,739 words) - 11:41, 8 April 2022
NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Monkhorst...
3 KB (565 words) - 13:25, 14 November 2019
NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite:...
4 KB (630 words) - 13:25, 14 November 2019
NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF = 1e-6 ALGO = Fast NPAR = 2 Graphite:...
4 KB (662 words) - 13:25, 14 November 2019
= 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS = 52 # GGA_COMPAT = .FALSE. DOS ISMEAR...
3 KB (444 words) - 08:48, 11 April 2023
output NBLOCK = 10 # after ten steps pair correlation function is written out LCHARG = .FALSE. # no charge density written out LWAVE = .FALSE. # no wave function...
17 KB (2,358 words) - 15:00, 15 April 2022
Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0...
7 KB (990 words) - 15:06, 15 April 2022
Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0...
8 KB (1,173 words) - 09:45, 14 November 2019
Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0...
9 KB (1,330 words) - 09:45, 14 November 2019
Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0...
10 KB (1,499 words) - 15:33, 15 April 2022
Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0...
10 KB (1,455 words) - 08:46, 19 July 2022
Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1 SIGMA=0...
10 KB (1,608 words) - 09:44, 14 November 2019
correctly NBANDS = 64 ISMEAR = 0 SIGMA = 0.01 EDIFF = 1.E-8 LWAVE = .FALSE. LCHARG= .FALSE. Information concerning the dielectric function in the independent-particle...
14 KB (2,054 words) - 13:21, 14 November 2019
calculate l-m decomposed DOS LWAVE = .FALSE. # do not overwrite WAVECAR LCHARG = .FALSE. # do not overwrite CHGCAR and requires the apropriate WAVECAR...
13 KB (1,631 words) - 15:08, 8 April 2022
SIGMA = 0.1 LREAL = Auto ISYM = -1 NELM = 100 EDIFF = 1E-4 LWAVE = .FALSE. LCHARG = .FALSE. #Parallelization of ab initio calculations NCORE = 2 #MD IBRION...
25 KB (3,603 words) - 15:13, 15 April 2022
