ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 10; IBRION = 2 ISIF = 2 EDIFFG = -0.0001 10 relaxation steps (NSW=10). Conjugate-gradient algorithm (IBRION=2)...
2 KB (300 words) - 08:33, 14 November 2019
5960812 0.7677068 0.0000000 SYSTEM = H2O vibration PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR = 0 # Gaussian smearing...
2 KB (268 words) - 13:46, 14 November 2019
System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION = 2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01 IBRION=2 conjugate-gradient algorithm. ISIF=3...
3 KB (499 words) - 08:32, 14 November 2019
box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm Gamma-point...
4 KB (669 words) - 14:16, 14 November 2019
SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW = 50 POTIM = 3.0 NCORE = 2 To select a molecular dynamics calculation set...
14 KB (2,276 words) - 09:43, 14 November 2019
electronic convergence PREC = Normal IBRION = 1 # DIIS algorithm POTIM = 0.5 NSW = 20 EDIFFG = -0.01 # max forces: 0.1eV/AA NELMIN = 5 # at least 5 el. scf...
14 KB (2,126 words) - 09:09, 14 October 2024
System = beta Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01 k-points 0 Monkhorst Pack 11 11 11 0 0 0...
878 bytes (177 words) - 08:34, 14 November 2019
DIIS algorithm to converge NFREE = 2 ! 2 independent degrees of freedom NSW = 10 ! 10 ionic steps EDIFFG = -0.02 ! forces smaller 0.02 A/eV Gamma-point...
2 KB (311 words) - 13:46, 14 November 2019
#tetrahedron LORBIT = 11 k-points 0 Monkhorst Pack 21 21 21 0 0 0 Perform a static (NSW=0, IBRION=-1) self consistent calculation for the DOS (the DOS is found in...
2 KB (368 words) - 13:24, 14 November 2019
differences NFREE = 2 ! central differences POTIM = 0.02 ! 0.02 A stepwidth NSW = 1 ! ionic steps > 0 Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0 The selected...
2 KB (385 words) - 11:00, 13 November 2019
ISYM = 0 ! strongly recommended for MD IBRION = 0 ! molecular dynamics NSW = 100 ! 100 steps POTIM = 1.0 ! timestep 1 fs SMASS = -3 ! Nose Hoover...
2 KB (446 words) - 13:46, 14 November 2019
second atom SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm Gamma-point...
3 KB (447 words) - 13:18, 14 November 2019
MD setting ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature...
10 KB (1,601 words) - 09:44, 14 November 2019
0.25000000 0.66666667 0.33333333 0.75000000 IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG...
3 KB (565 words) - 13:25, 14 November 2019
MD setting ##################################### IBRION=0 # MD simulation NSW=1000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation temperature...
7 KB (990 words) - 15:06, 15 April 2022
surface ENMAX = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1 Same INCAR file as for Ni 100 surface relaxation...
3 KB (457 words) - 13:56, 14 November 2019
MD setting ##################################### IBRION=0 # MD simulation NSW=50000 # number of steps POTIM=1 # integration step TEBEG=600 # simulation...
8 KB (1,166 words) - 09:45, 14 November 2019
0.25000000 0.33333333 0.66666667 0.25000000 IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG...
4 KB (662 words) - 13:25, 14 November 2019
25000000 0.33333333 0.66666667 0.25000000 IVDW = 202 LVDWEXPANSION =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG...
4 KB (630 words) - 13:25, 14 November 2019
Ni(111) ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO= Fast EDIFF = 1E-6 dynamic: NSW=100 POTIM = 0.2 IBRION = 1 K-Points 0 Monkhorst-Pack 9 9 1 0 0 0 Two additional...
3 KB (535 words) - 09:55, 14 November 2019
