LORBIT = 11 LREAL = .False. ISTART = 0 ISYM = -1 NELMIN = 6 LSORBIT = .True. LWAVE = .False. LCHARG = .False. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 0...
2 KB (343 words) - 08:48, 11 April 2023
1000 # sampling points for DOS LORBIT = 11 # calculate l-m decomposed DOS LWAVE = .FALSE. # do not overwrite WAVECAR LCHARG = .FALSE. # do not overwrite...
14 KB (1,739 words) - 11:41, 8 April 2022
LVDW_EWALD =.TRUE. 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...
3 KB (565 words) - 13:25, 14 November 2019
LVDWEXPANSION =.TRUE. 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...
4 KB (630 words) - 13:25, 14 November 2019
LVDW_EWALD =.TRUE. 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...
4 KB (662 words) - 13:25, 14 November 2019
LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS = 52 # GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism...
3 KB (444 words) - 08:48, 11 April 2023
#NBANDSO=4 ; NBANDSV=8 ; LADDER=.TRUE. ; LUSEW=.TRUE. NBANDS = 128 NBANDSGW = 12 LWAVE = .TRUE. PRECFOCK = Normal We select the G0W0 method by specifying ALGO=GW0...
6 KB (791 words) - 13:20, 14 November 2019
IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE = .TRUE. EMIN = -20.0 EMAX = 10.0 NEDOS = 1601 EFG Calculation LEFG = .TRUE...
4 KB (456 words) - 13:16, 14 November 2019
IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE = .TRUE. EMIN = -20.0 EMAX = 10.0 NEDOS = 1601 EFG Calculation LEFG = .TRUE...
4 KB (535 words) - 13:15, 14 November 2019
function is written out LCHARG = .FALSE. # no charge density written out LWAVE = .FALSE. # no wave function coefficients written out TEBEG = $i # starting...
17 KB (2,358 words) - 15:00, 15 April 2022
cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1...
7 KB (990 words) - 15:06, 15 April 2022
cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1...
8 KB (1,173 words) - 09:45, 14 November 2019
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 = 0.0 NKRED =...
7 KB (1,120 words) - 13:21, 14 November 2019
cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1...
9 KB (1,330 words) - 09:45, 14 November 2019
cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1...
10 KB (1,499 words) - 15:33, 15 April 2022
cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1...
10 KB (1,455 words) - 08:46, 19 July 2022
cells) hence no Brillouin zone sampling is necessary. PREC=Low EDIFF=1e-6 LWAVE=.FALSE. LCHARG=.FALSE. NELECT=22 NELMIN=4 LREAL=.FALSE. ALGO=VeryFast ISMEAR=-1...
10 KB (1,608 words) - 09:44, 14 November 2019
is not read correctly NBANDS = 64 ISMEAR = 0 SIGMA = 0.01 EDIFF = 1.E-8 LWAVE = .FALSE. LCHARG= .FALSE. Information concerning the dielectric function...
14 KB (2,054 words) - 13:21, 14 November 2019
1000 # sampling points for DOS LORBIT = 11 # calculate l-m decomposed DOS LWAVE = .FALSE. # do not overwrite WAVECAR LCHARG = .FALSE. # do not overwrite...
13 KB (1,631 words) - 15:08, 8 April 2022
parameters ISMEAR = 0 SIGMA = 0.1 LREAL = Auto ISYM = -1 NELM = 100 EDIFF = 1E-4 LWAVE = .FALSE. LCHARG = .FALSE. #Parallelization of ab initio calculations NCORE...
25 KB (3,603 words) - 15:13, 15 April 2022
