element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 10:54:15 -310.688071 0.299867 BFGS: 1 10:54:16 -310.713467 0.296215 BFGS: 2 10:54:16 -310.782946 0.269307 BFGS: 3 10:54:17 -310.788589 0.264292 BFGS: 4 10:54:17 -310.814839 0.230580 BFGS: 5 10:54:18 -310.825108 0.217569 BFGS: 6 10:54:18 -310.848238 0.191452 BFGS: 7 10:54:19 -310.869313 0.169059 BFGS: 8 10:54:19 -310.888438 0.143584 BFGS: 9 10:54:20 -310.905414 0.144121 BFGS: 10 10:54:21 -310.920466 0.123676 BFGS: 11 10:54:21 -310.934349 0.128395 BFGS: 12 10:54:22 -310.947996 0.110520 BFGS: 13 10:54:23 -310.961849 0.090999 BFGS: 14 10:54:23 -310.973066 0.105141 BFGS: 15 10:54:24 -310.978041 0.085468 BFGS: 16 10:54:25 -310.979980 0.036804 BFGS: 17 10:54:26 -310.980446 0.020416 BFGS: 18 10:54:26 -310.980733 0.016842 BFGS: 19 10:54:27 -310.980938 0.020782 BFGS: 20 10:54:28 -310.981061 0.014309 BFGS: 21 10:54:28 -310.981112 0.013887 BFGS: 22 10:54:29 -310.981127 0.013137 BFGS: 23 10:54:29 -310.981134 0.012486 BFGS: 24 10:54:30 -310.981145 0.011706 BFGS: 25 10:54:31 -310.981165 0.010578 BFGS: 26 10:54:32 -310.981209 0.008908 BFGS: 27 10:54:32 -310.981288 0.012650 BFGS: 28 10:54:33 -310.981404 0.015115 BFGS: 29 10:54:33 -310.981516 0.012881 BFGS: 30 10:54:34 -310.981583 0.007270 BFGS: 31 10:54:34 -310.981612 0.004469 BFGS: 32 10:54:35 -310.981626 0.004351 BFGS: 33 10:54:35 -310.981635 0.003094 BFGS: 34 10:54:36 -310.981639 0.002013 BFGS: 35 10:54:36 -310.981641 0.000856 BFGS: 36 10:54:37 -310.981641 0.000342 BFGS: 37 10:54:37 -310.981641 0.000204 BFGS: 38 10:54:38 -310.981641 0.000107 BFGS: 39 10:54:38 -310.981641 0.000041 BFGS: 40 10:54:39 -310.981641 0.000010 BFGS: 41 10:54:40 -310.981641 0.000005 BFGS: 42 10:54:41 -310.981641 0.000002 BFGS: 43 10:54:41 -310.981641 0.000001 BFGS: 44 10:54:42 -310.981641 0.000000 BFGS: 45 10:54:42 -310.981641 0.000000 BFGS: 46 10:54:43 -310.981641 0.000000 BFGS: 47 10:54:44 -310.981641 0.000000 BFGS: 48 10:54:45 -310.981641 0.000000 Minimization converged after 48 steps. Maximum force component: 5.58618359902674e-09 eV/Angstrom Maximum stress component: 5.0798719437841806e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.39398168e-35 3.17734488e-01] [5.19385286e-35 0.00000000e+00 8.17734488e-01] [5.70106933e-35 0.00000000e+00 6.82265512e-01] [0.00000000e+00 4.17555142e-35 1.82265512e-01] [3.33333333e-01 6.66666667e-01 3.19363760e-01] [6.66666667e-01 3.33333333e-01 8.19363760e-01] [6.66666667e-01 3.33333333e-01 6.80636240e-01] [3.33333333e-01 6.66666667e-01 1.80636240e-01] [5.33937311e-01 6.78746218e-02 2.50000000e-01] [9.32125378e-01 4.66062689e-01 2.50000000e-01] [5.33937311e-01 4.66062689e-01 2.50000000e-01] [4.66062689e-01 9.32125378e-01 7.50000000e-01] [6.78746218e-02 5.33937311e-01 7.50000000e-01] [4.66062689e-01 5.33937311e-01 7.50000000e-01] [7.97797219e-01 5.95594439e-01 2.50000000e-01] [4.04405561e-01 2.02202781e-01 2.50000000e-01] [7.97797219e-01 2.02202781e-01 2.50000000e-01] [2.02202781e-01 4.04405561e-01 7.50000000e-01] [5.95594439e-01 7.97797219e-01 7.50000000e-01] [2.02202781e-01 7.97797219e-01 7.50000000e-01] [5.42629539e-01 8.52590789e-02 6.35345454e-01] [9.14740921e-01 4.57370461e-01 6.35345454e-01] [5.42629539e-01 4.57370461e-01 6.35345454e-01] [4.57370461e-01 9.14740921e-01 1.35345454e-01] [8.52590789e-02 5.42629539e-01 1.35345454e-01] [4.57370461e-01 5.42629539e-01 1.35345454e-01] [8.52590789e-02 5.42629539e-01 3.64654546e-01] [4.57370461e-01 9.14740921e-01 3.64654546e-01] [4.57370461e-01 5.42629539e-01 3.64654546e-01] [9.14740921e-01 4.57370461e-01 8.64654546e-01] [5.42629539e-01 8.52590789e-02 8.64654546e-01] [5.42629539e-01 4.57370461e-01 8.64654546e-01] [8.76947537e-01 7.53895073e-01 1.39364942e-01] [2.46104927e-01 1.23052463e-01 1.39364942e-01] [8.76947537e-01 1.23052463e-01 1.39364942e-01] [1.23052463e-01 2.46104927e-01 6.39364942e-01] [7.53895073e-01 8.76947537e-01 6.39364942e-01] [1.23052463e-01 8.76947537e-01 6.39364942e-01] [7.53895073e-01 8.76947537e-01 8.60635058e-01] [1.23052463e-01 2.46104927e-01 8.60635058e-01] [1.23052463e-01 8.76947537e-01 8.60635058e-01] [2.46104927e-01 1.23052463e-01 3.60635058e-01] [8.76947537e-01 7.53895073e-01 3.60635058e-01] [8.76947537e-01 1.23052463e-01 3.60635058e-01] [2.79927196e-01 9.50757206e-01 6.49040356e-02] [4.92427939e-02 3.29169990e-01 6.49040356e-02] [6.70830010e-01 7.20072804e-01 6.49040356e-02] [7.20072804e-01 4.92427939e-02 5.64904036e-01] [9.50757206e-01 6.70830010e-01 5.64904036e-01] [3.29169990e-01 2.79927196e-01 5.64904036e-01] [9.50757206e-01 2.79927196e-01 9.35095964e-01] [3.29169990e-01 4.92427939e-02 9.35095964e-01] [7.20072804e-01 6.70830010e-01 9.35095964e-01] [4.92427939e-02 7.20072804e-01 4.35095964e-01] [6.70830010e-01 9.50757206e-01 4.35095964e-01] [2.79927196e-01 3.29169990e-01 4.35095964e-01] [7.20072804e-01 4.92427939e-02 9.35095964e-01] [9.50757206e-01 6.70830010e-01 9.35095964e-01] [3.29169990e-01 2.79927196e-01 9.35095964e-01] [2.79927196e-01 9.50757206e-01 4.35095964e-01] [4.92427939e-02 3.29169990e-01 4.35095964e-01] [6.70830010e-01 7.20072804e-01 4.35095964e-01] [4.92427939e-02 7.20072804e-01 6.49040356e-02] [6.70830010e-01 9.50757206e-01 6.49040356e-02] [2.79927196e-01 3.29169990e-01 6.49040356e-02] [9.50757206e-01 2.79927196e-01 5.64904036e-01] [3.29169990e-01 4.92427939e-02 5.64904036e-01] [7.20072804e-01 6.70830010e-01 5.64904036e-01]] cellpar = Cell([[10.32731180763162, 8.362433520890601e-18, -9.272429309142089e-39], [-5.16365590381581, 8.943714378211972, 1.9021311988479085e-37], [-5.747201514441609e-37, -2.6885467420745123e-36, 16.931874251063167]]) forces = [[ 1.10321420e-30 -7.34931940e-31 5.58618360e-09] [-1.69725261e-30 5.87945552e-31 5.58618360e-09] [-1.69725261e-30 5.87945552e-31 -5.58618360e-09] [ 1.86697787e-30 -1.17589110e-30 -5.58618360e-09] [ 8.48626306e-32 7.34931940e-32 4.20441088e-09] [-2.12156577e-31 -6.67773913e-46 4.20441088e-09] [-2.33372234e-31 1.10239791e-31 -4.20441088e-09] [ 1.69725261e-31 -2.93972776e-31 -4.20441088e-09] [ 8.72420569e-29 1.37031972e-09 -4.51099517e-32] [-1.18673169e-09 -6.85159858e-10 6.95671544e-32] [ 1.18673169e-09 -6.85159858e-10 -1.47830203e-31] [-8.72420569e-29 -1.37031972e-09 2.78268618e-31] [ 1.18673169e-09 6.85159858e-10 -4.17402927e-31] [-1.18673169e-09 6.85159858e-10 1.39134309e-31] [ 6.60946648e-26 7.69463145e-10 1.73917886e-31] [-6.66374631e-10 -3.84731572e-10 -1.04350732e-31] [ 6.66374631e-10 -3.84731572e-10 -6.95671544e-32] [-6.60946648e-26 -7.69463145e-10 -1.59659156e-47] [ 6.66374631e-10 3.84731572e-10 7.38464997e-48] [-6.66374631e-10 3.84731572e-10 8.58126565e-48] [ 4.81499076e-25 1.86709839e-09 4.50600732e-10] [-1.61695463e-09 -9.33549194e-10 4.50600732e-10] [ 1.61695463e-09 -9.33549194e-10 4.50600732e-10] [-3.48021699e-25 -1.86709839e-09 4.50600732e-10] [ 1.61695463e-09 9.33549194e-10 4.50600732e-10] [-1.61695463e-09 9.33549194e-10 4.50600732e-10] [ 1.61695463e-09 9.33549194e-10 -4.50600732e-10] [-3.48021699e-25 -1.86709839e-09 -4.50600732e-10] [-1.61695463e-09 9.33549194e-10 -4.50600732e-10] [-1.61695463e-09 -9.33549194e-10 -4.50600732e-10] [-3.32523361e-25 1.86709839e-09 -4.50600732e-10] [ 1.61695463e-09 -9.33549194e-10 -4.50600732e-10] [ 8.78821450e-26 7.07487269e-10 1.34824379e-09] [-6.12701948e-10 -3.53743634e-10 1.34824379e-09] [ 6.12701948e-10 -3.53743634e-10 1.34824379e-09] [-7.28422449e-26 -7.07487269e-10 1.34824379e-09] [ 6.12701948e-10 3.53743634e-10 1.34824379e-09] [-6.12701948e-10 3.53743634e-10 1.34824379e-09] [ 6.12701948e-10 3.53743634e-10 -1.34824379e-09] [-8.78821450e-26 -7.07487269e-10 -1.34824379e-09] [-6.12701948e-10 3.53743634e-10 -1.34824379e-09] [-6.12701948e-10 -3.53743634e-10 -1.34824379e-09] [ 1.39580933e-25 7.07487269e-10 -1.34824379e-09] [ 6.12701948e-10 -3.53743634e-10 -1.34824379e-09] [-5.84531659e-10 -6.54178823e-10 -5.48130846e-10] [ 8.58801309e-10 -1.79129854e-10 -5.48130846e-10] [-2.74269650e-10 8.33308677e-10 -5.48130846e-10] [ 5.84531659e-10 6.54178823e-10 -5.48130846e-10] [-8.58801309e-10 1.79129854e-10 -5.48130846e-10] [ 2.74269650e-10 -8.33308677e-10 -5.48130846e-10] [-2.74269650e-10 -8.33308677e-10 5.48130846e-10] [-5.84531659e-10 6.54178823e-10 5.48130846e-10] [ 8.58801309e-10 1.79129854e-10 5.48130846e-10] [ 2.74269650e-10 8.33308677e-10 5.48130846e-10] [ 5.84531659e-10 -6.54178823e-10 5.48130846e-10] [-8.58801309e-10 -1.79129854e-10 5.48130846e-10] [ 5.84531659e-10 6.54178823e-10 5.48130846e-10] [-8.58801309e-10 1.79129854e-10 5.48130846e-10] [ 2.74269650e-10 -8.33308677e-10 5.48130846e-10] [-5.84531659e-10 -6.54178823e-10 5.48130846e-10] [ 8.58801309e-10 -1.79129854e-10 5.48130846e-10] [-2.74269650e-10 8.33308677e-10 5.48130846e-10] [ 2.74269650e-10 8.33308677e-10 -5.48130846e-10] [ 5.84531659e-10 -6.54178823e-10 -5.48130846e-10] [-8.58801309e-10 -1.79129854e-10 -5.48130846e-10] [-2.74269650e-10 -8.33308677e-10 -5.48130846e-10] [-5.84531659e-10 6.54178823e-10 -5.48130846e-10] [ 8.58801309e-10 1.79129854e-10 -5.48130846e-10]] stress = [-1.79025294e-12 -1.79025294e-12 -5.07987194e-11 -2.71316527e-35 -4.69934010e-35 3.72910626e-28] energy per atom = -4.573259432649809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0