manually. *EDIFFG determines when to terminate the relaxation. Positive values: energy change between steps must be less than the value set by EDIFFG. Negative...
2 KB (311 words) - 13:46, 14 November 2019
= 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 This example is completely...
878 bytes (177 words) - 08:34, 14 November 2019
0000000 SYSTEM = H2O vibration PREC = A # IBRION = 1 ; NSW = 10 ; NFREE = 2 ; EDIFFG = -1E-4 ENMAX = 400 ISMEAR = 0 # Gaussian smearing IBRION = 6 # finite differences...
2 KB (268 words) - 13:46, 14 November 2019
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
IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF =...
3 KB (565 words) - 13:25, 14 November 2019
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 change of internal...
3 KB (499 words) - 08:32, 14 November 2019
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 steps for...
14 KB (2,126 words) - 10:00, 14 November 2019
= 202 LVDWEXPANSION =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF =...
4 KB (630 words) - 13:25, 14 November 2019
IVDW = 20 LVDW_EWALD =.TRUE. NSW = 1 IBRION = 2 ISIF = 4 PREC = Accurate EDIFFG = 1e-5 LWAVE = .FALSE. LCHARG = .FALSE. ISMEAR = -5 SIGMA = 0.01 EDIFF =...
4 KB (662 words) - 13:25, 14 November 2019
= AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE = .TRUE. EMIN...
4 KB (456 words) - 13:16, 14 November 2019
= AUTO ISYM = 2 ISPIN = 1 Ionic minimisation NSW = 0 ISIF = 2 IBRION = 2 EDIFFG = -2E-2 POTIM = 0.1 Electronic minimisation IALGO = 38 LWAVE = .TRUE. EMIN...
4 KB (535 words) - 13:15, 14 November 2019
