= 0.1; ENMAX = 240 IBRION = 2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01 IBRION=2 conjugate-gradient algorithm. ISIF=3 change of internal parameter...
3 KB (499 words) - 08:32, 14 November 2019
= 2 ISIF = 2 EDIFFG = -0.0001 10 relaxation steps (NSW=10). Conjugate-gradient algorithm (IBRION=2). Relaxation only of internal parameters (ISIF=2). k-points...
2 KB (300 words) - 08:33, 14 November 2019
375 -0.25 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...
878 bytes (177 words) - 08:34, 14 November 2019
66666667 0.33333333 0.75000000 IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR...
3 KB (565 words) - 13:25, 14 November 2019
33333333 0.66666667 0.25000000 IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR...
4 KB (662 words) - 13:25, 14 November 2019
0.66666667 0.25000000 IVDW = 202 LVDWEXPANSION =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR...
4 KB (630 words) - 13:25, 14 November 2019
significantly faster than the standard version. ISMEAR = 0 IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 SIGMA = 0.1 LREAL = Auto ALGO = VeryFast PREC = Low ISYM...
14 KB (2,276 words) - 09:43, 14 November 2019
= 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO =...
4 KB (456 words) - 13:16, 14 November 2019
= 0 INIWAV = 1 LREAL = AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO =...
4 KB (535 words) - 13:15, 14 November 2019
every 10 steps MDALGO = 2 ä switch to select thermostat SMASS = 3 # Nose mass ISIF = 2 # this tag selects the ensemble in combination with the thermostat Most...
17 KB (2,359 words) - 15:00, 15 April 2022
#Parallelization of ab initio calculations NCORE = 2 #MD IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 TEBEG = 2000 NSW = 10000 POTIM = 3.0 RANDOM_SEED = 88951986...
25 KB (3,601 words) - 15:13, 15 April 2022
