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  • = 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
  • 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
  • 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
  • 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 (2,225 words) - 09:43, 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
    13 KB (2,357 words) - 09:44, 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
  • #Parallelization of ab initio calculations NCORE = 2 #MD IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 TEBEG = 2000 NSW = 10000 POTIM = 3.0 #Machine learning paramters
    26 KB (4,688 words) - 09:07, 14 November 2019