element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:35:15 -415.132597 0.452904 BFGS: 1 15:35:15 -415.194152 0.308080 BFGS: 2 15:35:16 -415.249295 0.327940 BFGS: 3 15:35:16 -415.257005 0.326231 BFGS: 4 15:35:16 -415.281895 0.309350 BFGS: 5 15:35:17 -415.292995 0.297868 BFGS: 6 15:35:17 -415.312975 0.277937 BFGS: 7 15:35:17 -415.330880 0.264695 BFGS: 8 15:35:18 -415.348199 0.256816 BFGS: 9 15:35:18 -415.364139 0.251728 BFGS: 10 15:35:18 -415.378711 0.246586 BFGS: 11 15:35:18 -415.392785 0.239492 BFGS: 12 15:35:19 -415.406930 0.229954 BFGS: 13 15:35:19 -415.421186 0.218227 BFGS: 14 15:35:19 -415.435333 0.204737 BFGS: 15 15:35:20 -415.449080 0.189884 BFGS: 16 15:35:20 -415.462140 0.173998 BFGS: 17 15:35:20 -415.474259 0.157335 BFGS: 18 15:35:20 -415.485216 0.140089 BFGS: 19 15:35:21 -415.494831 0.122409 BFGS: 20 15:35:21 -415.502964 0.104406 BFGS: 21 15:35:21 -415.509547 0.086169 BFGS: 22 15:35:22 -415.514687 0.067785 BFGS: 23 15:35:22 -415.517856 0.060478 BFGS: 24 15:35:22 -415.521877 0.057799 BFGS: 25 15:35:22 -415.524645 0.060466 BFGS: 26 15:35:23 -415.526764 0.062707 BFGS: 27 15:35:23 -415.528532 0.060479 BFGS: 28 15:35:23 -415.529985 0.052797 BFGS: 29 15:35:23 -415.530883 0.046431 BFGS: 30 15:35:24 -415.531492 0.047800 BFGS: 31 15:35:24 -415.532113 0.047814 BFGS: 32 15:35:24 -415.532796 0.046124 BFGS: 33 15:35:24 -415.533400 0.043392 BFGS: 34 15:35:24 -415.533920 0.040936 BFGS: 35 15:35:25 -415.534521 0.041584 BFGS: 36 15:35:25 -415.535374 0.041848 BFGS: 37 15:35:25 -415.536492 0.037971 BFGS: 38 15:35:25 -415.537743 0.040212 BFGS: 39 15:35:25 -415.539077 0.044533 BFGS: 40 15:35:25 -415.540654 0.038996 BFGS: 41 15:35:26 -415.542601 0.038749 BFGS: 42 15:35:26 -415.544693 0.035973 BFGS: 43 15:35:26 -415.546501 0.041148 BFGS: 44 15:35:26 -415.547894 0.035538 BFGS: 45 15:35:26 -415.548991 0.025055 BFGS: 46 15:35:27 -415.549841 0.023073 BFGS: 47 15:35:27 -415.550439 0.017853 BFGS: 48 15:35:27 -415.550880 0.021085 BFGS: 49 15:35:27 -415.551320 0.023733 BFGS: 50 15:35:27 -415.551838 0.021258 BFGS: 51 15:35:28 -415.552352 0.019066 BFGS: 52 15:35:28 -415.552691 0.013693 BFGS: 53 15:35:28 -415.552824 0.005755 BFGS: 54 15:35:28 -415.552860 0.004102 BFGS: 55 15:35:28 -415.552871 0.003316 BFGS: 56 15:35:29 -415.552879 0.002651 BFGS: 57 15:35:29 -415.552884 0.002092 BFGS: 58 15:35:29 -415.552888 0.001831 BFGS: 59 15:35:29 -415.552889 0.001690 BFGS: 60 15:35:29 -415.552890 0.001704 BFGS: 61 15:35:30 -415.552890 0.001689 BFGS: 62 15:35:30 -415.552890 0.001715 BFGS: 63 15:35:30 -415.552891 0.001742 BFGS: 64 15:35:30 -415.552891 0.001741 BFGS: 65 15:35:31 -415.552892 0.001686 BFGS: 66 15:35:31 -415.552894 0.001517 BFGS: 67 15:35:31 -415.552897 0.001639 BFGS: 68 15:35:31 -415.552901 0.001782 BFGS: 69 15:35:31 -415.552906 0.001474 BFGS: 70 15:35:32 -415.552908 0.000877 BFGS: 71 15:35:32 -415.552909 0.000316 BFGS: 72 15:35:32 -415.552909 0.000131 BFGS: 73 15:35:32 -415.552909 0.000041 BFGS: 74 15:35:32 -415.552909 0.000015 BFGS: 75 15:35:33 -415.552909 0.000007 BFGS: 76 15:35:33 -415.552909 0.000003 BFGS: 77 15:35:33 -415.552909 0.000001 BFGS: 78 15:35:33 -415.552909 0.000000 BFGS: 79 15:35:33 -415.552909 0.000000 BFGS: 80 15:35:33 -415.552909 0.000000 BFGS: 81 15:35:34 -415.552909 0.000000 Minimization converged after 81 steps. Maximum force component: 5.524344622871556e-09 eV/Angstrom Maximum stress component: 1.7167944749904511e-10 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', '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 = [[5.47306439e-35 1.44869593e-01 2.50000000e-01] [2.44070479e-35 8.55130407e-01 7.50000000e-01] [5.00000000e-01 6.44869593e-01 2.50000000e-01] [5.00000000e-01 3.55130407e-01 7.50000000e-01] [3.99399237e-01 1.38122874e-16 1.66790453e-36] [6.00600763e-01 1.38122874e-16 5.00000000e-01] [8.99399237e-01 5.00000000e-01 1.14698486e-36] [1.00600763e-01 5.00000000e-01 5.00000000e-01] [6.00600763e-01 1.38122874e-16 0.00000000e+00] [3.99399237e-01 1.38122874e-16 5.00000000e-01] [1.00600763e-01 5.00000000e-01 0.00000000e+00] [8.99399237e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53336076e-01 5.59584682e-01] [1.97433115e-36 2.46663924e-01 5.95846819e-02] [5.09339840e-37 7.53336076e-01 9.40415318e-01] [0.00000000e+00 2.46663924e-01 4.40415318e-01] [5.00000000e-01 2.53336076e-01 5.59584682e-01] [5.00000000e-01 7.46663924e-01 5.95846819e-02] [5.00000000e-01 2.53336076e-01 9.40415318e-01] [5.00000000e-01 7.46663924e-01 4.40415318e-01] [0.00000000e+00 5.81791886e-01 6.29989635e-01] [7.21996321e-37 4.18208114e-01 1.29989635e-01] [0.00000000e+00 5.81791886e-01 8.70010365e-01] [8.90706558e-37 4.18208114e-01 3.70010365e-01] [5.00000000e-01 8.17918858e-02 6.29989635e-01] [5.00000000e-01 9.18208114e-01 1.29989635e-01] [5.00000000e-01 8.17918858e-02 8.70010365e-01] [5.00000000e-01 9.18208114e-01 3.70010365e-01] [1.16203473e-01 4.36323303e-02 2.50000000e-01] [8.83796527e-01 9.56367670e-01 7.50000000e-01] [8.83796527e-01 4.36323303e-02 2.50000000e-01] [1.16203473e-01 9.56367670e-01 7.50000000e-01] [6.16203473e-01 5.43632330e-01 2.50000000e-01] [3.83796527e-01 4.56367670e-01 7.50000000e-01] [3.83796527e-01 5.43632330e-01 2.50000000e-01] [6.16203473e-01 4.56367670e-01 7.50000000e-01] [4.28615311e-01 3.70751656e-01 2.50000000e-01] [5.71384689e-01 6.29248344e-01 7.50000000e-01] [5.71384689e-01 3.70751656e-01 2.50000000e-01] [4.28615311e-01 6.29248344e-01 7.50000000e-01] [9.28615311e-01 8.70751656e-01 2.50000000e-01] [7.13846892e-02 1.29248344e-01 7.50000000e-01] [7.13846892e-02 8.70751656e-01 2.50000000e-01] [9.28615311e-01 1.29248344e-01 7.50000000e-01] [6.19965306e-01 2.87539706e-01 4.40296195e-01] [3.80034694e-01 7.12460294e-01 9.40296195e-01] [3.80034694e-01 2.87539706e-01 5.97038054e-02] [6.19965306e-01 7.12460294e-01 5.59703805e-01] [1.19965306e-01 7.87539706e-01 4.40296195e-01] [8.80034694e-01 2.12460294e-01 9.40296195e-01] [8.80034694e-01 7.87539706e-01 5.97038054e-02] [1.19965306e-01 2.12460294e-01 5.59703805e-01] [3.80034694e-01 7.12460294e-01 5.59703805e-01] [6.19965306e-01 2.87539706e-01 5.97038054e-02] [6.19965306e-01 7.12460294e-01 9.40296195e-01] [3.80034694e-01 2.87539706e-01 4.40296195e-01] [8.80034694e-01 2.12460294e-01 5.59703805e-01] [1.19965306e-01 7.87539706e-01 5.97038054e-02] [1.19965306e-01 2.12460294e-01 9.40296195e-01] [8.80034694e-01 7.87539706e-01 4.40296195e-01] [6.75097293e-01 1.23118516e-01 3.71736055e-01] [3.24902707e-01 8.76881484e-01 8.71736055e-01] [3.24902707e-01 1.23118516e-01 1.28263945e-01] [6.75097293e-01 8.76881484e-01 6.28263945e-01] [1.75097293e-01 6.23118516e-01 3.71736055e-01] [8.24902707e-01 3.76881484e-01 8.71736055e-01] [8.24902707e-01 6.23118516e-01 1.28263945e-01] [1.75097293e-01 3.76881484e-01 6.28263945e-01] [3.24902707e-01 8.76881484e-01 6.28263945e-01] [6.75097293e-01 1.23118516e-01 1.28263945e-01] [6.75097293e-01 8.76881484e-01 8.71736055e-01] [3.24902707e-01 1.23118516e-01 3.71736055e-01] [8.24902707e-01 3.76881484e-01 6.28263945e-01] [1.75097293e-01 6.23118516e-01 1.28263945e-01] [1.75097293e-01 3.76881484e-01 8.71736055e-01] [8.24902707e-01 6.23118516e-01 3.71736055e-01] [8.07928464e-01 8.06321712e-02 4.40732837e-01] [1.92071536e-01 9.19367829e-01 9.40732837e-01] [1.92071536e-01 8.06321712e-02 5.92671630e-02] [8.07928464e-01 9.19367829e-01 5.59267163e-01] [3.07928464e-01 5.80632171e-01 4.40732837e-01] [6.92071536e-01 4.19367829e-01 9.40732837e-01] [6.92071536e-01 5.80632171e-01 5.92671630e-02] [3.07928464e-01 4.19367829e-01 5.59267163e-01] [1.92071536e-01 9.19367829e-01 5.59267163e-01] [8.07928464e-01 8.06321712e-02 5.92671630e-02] [8.07928464e-01 9.19367829e-01 9.40732837e-01] [1.92071536e-01 8.06321712e-02 4.40732837e-01] [6.92071536e-01 4.19367829e-01 5.59267163e-01] [3.07928464e-01 5.80632171e-01 5.92671630e-02] [3.07928464e-01 4.19367829e-01 9.40732837e-01] [6.92071536e-01 5.80632171e-01 4.40732837e-01]] cellpar = Cell([[16.553209525404867, -1.7177801356184788e-37, 0.0], [3.1037648062820993e-37, 12.819948667056755, 0.0], [0.0, 0.0, 10.00462194572792]]) forces = [[ 4.08068120e-31 -1.81034761e-09 9.86531891e-31] [-4.08068120e-31 1.81034761e-09 -1.47979784e-30] [ 5.10085150e-31 -1.81034761e-09 -9.86531891e-31] [-4.08068120e-31 1.81034761e-09 1.47979784e-30] [-1.63043136e-09 7.90090337e-32 -2.46632973e-31] [ 1.63043136e-09 -1.69195140e-47 -4.93265945e-31] [-1.63043136e-09 1.58018067e-31 -2.46632973e-31] [ 1.63043136e-09 -1.69195140e-47 0.00000000e+00] [ 1.63043136e-09 -7.90090337e-32 2.46632973e-31] [-1.63043136e-09 1.69195140e-47 4.93265945e-31] [ 1.63043136e-09 -1.87646455e-31 1.84974729e-31] [-1.63043136e-09 1.69195140e-47 0.00000000e+00] [ 2.21808950e-47 9.16171016e-10 -4.67106808e-09] [-2.21808950e-47 -9.16171016e-10 -4.67106808e-09] [ 2.21808950e-47 9.16171016e-10 4.67106808e-09] [-2.21808950e-47 -9.16171016e-10 4.67106808e-09] [ 4.08068120e-31 9.16171016e-10 -4.67106808e-09] [-2.21808950e-47 -9.16171016e-10 -4.67106808e-09] [ 2.21808950e-47 9.16171016e-10 4.67106808e-09] [-2.21808950e-47 -9.16171016e-10 4.67106808e-09] [-2.22239993e-48 -9.17951418e-11 5.52434462e-09] [ 2.22239993e-48 9.17951418e-11 5.52434462e-09] [ 4.08068120e-31 -9.17951418e-11 -5.52434462e-09] [-4.08068120e-31 9.17951418e-11 -5.52434462e-09] [-2.22239993e-48 -9.17951418e-11 5.52434462e-09] [ 2.22239993e-48 9.17951418e-11 5.52434462e-09] [ 4.08068120e-31 -9.17951418e-11 -5.52434462e-09] [-4.08068120e-31 9.17951418e-11 -5.52434462e-09] [ 9.01442516e-10 -1.72970313e-09 -2.46632973e-31] [-9.01442516e-10 1.72970313e-09 0.00000000e+00] [-9.01442516e-10 -1.72970313e-09 -2.46632973e-31] [ 9.01442516e-10 1.72970313e-09 2.46632973e-31] [ 9.01442516e-10 -1.72970313e-09 -1.23316486e-31] [-9.01442516e-10 1.72970313e-09 1.23316486e-31] [-9.01442516e-10 -1.72970313e-09 -2.46632973e-31] [ 9.01442516e-10 1.72970313e-09 2.46632973e-31] [ 2.65759250e-09 3.84841966e-09 -2.46632973e-31] [-2.65759250e-09 -3.84841966e-09 3.39120337e-31] [-2.65759250e-09 3.84841966e-09 -2.46632973e-31] [ 2.65759250e-09 -3.84841966e-09 1.23316486e-31] [ 2.65759250e-09 3.84841966e-09 -2.46632973e-31] [-2.65759250e-09 -3.84841966e-09 2.46632973e-31] [-2.65759250e-09 3.84841966e-09 -2.46632973e-31] [ 2.65759250e-09 -3.84841966e-09 3.55498308e-31] [-1.96378781e-09 2.58160072e-09 2.76891014e-09] [ 1.96378781e-09 -2.58160072e-09 2.76891014e-09] [ 1.96378781e-09 2.58160072e-09 -2.76891014e-09] [-1.96378781e-09 -2.58160072e-09 -2.76891014e-09] [-1.96378781e-09 2.58160072e-09 2.76891014e-09] [ 1.96378781e-09 -2.58160072e-09 2.76891014e-09] [ 1.96378781e-09 2.58160072e-09 -2.76891014e-09] [-1.96378781e-09 -2.58160072e-09 -2.76891014e-09] [ 1.96378781e-09 -2.58160072e-09 -2.76891014e-09] [-1.96378781e-09 2.58160072e-09 -2.76891014e-09] [-1.96378781e-09 -2.58160072e-09 2.76891014e-09] [ 1.96378781e-09 2.58160072e-09 2.76891014e-09] [ 1.96378781e-09 -2.58160072e-09 -2.76891014e-09] [-1.96378781e-09 2.58160072e-09 -2.76891014e-09] [-1.96378781e-09 -2.58160072e-09 2.76891014e-09] [ 1.96378781e-09 2.58160072e-09 2.76891014e-09] [ 1.71728824e-09 -2.85265547e-09 -2.09822058e-09] [-1.71728824e-09 2.85265547e-09 -2.09822058e-09] [-1.71728824e-09 -2.85265547e-09 2.09822058e-09] [ 1.71728824e-09 2.85265547e-09 2.09822058e-09] [ 1.71728824e-09 -2.85265547e-09 -2.09822058e-09] [-1.71728824e-09 2.85265547e-09 -2.09822058e-09] [-1.71728824e-09 -2.85265547e-09 2.09822058e-09] [ 1.71728824e-09 2.85265547e-09 2.09822058e-09] [-1.71728824e-09 2.85265547e-09 2.09822058e-09] [ 1.71728824e-09 -2.85265547e-09 2.09822058e-09] [ 1.71728824e-09 2.85265547e-09 -2.09822058e-09] [-1.71728824e-09 -2.85265547e-09 -2.09822058e-09] [-1.71728824e-09 2.85265547e-09 2.09822058e-09] [ 1.71728824e-09 -2.85265547e-09 2.09822058e-09] [ 1.71728824e-09 2.85265547e-09 -2.09822058e-09] [-1.71728824e-09 -2.85265547e-09 -2.09822058e-09] [ 5.88975372e-10 2.94318975e-09 -2.87225344e-09] [-5.88975372e-10 -2.94318975e-09 -2.87225344e-09] [-5.88975372e-10 2.94318975e-09 2.87225344e-09] [ 5.88975372e-10 -2.94318975e-09 2.87225344e-09] [ 5.88975372e-10 2.94318975e-09 -2.87225344e-09] [-5.88975372e-10 -2.94318975e-09 -2.87225344e-09] [-5.88975372e-10 2.94318975e-09 2.87225344e-09] [ 5.88975372e-10 -2.94318975e-09 2.87225344e-09] [-5.88975372e-10 -2.94318975e-09 2.87225344e-09] [ 5.88975372e-10 2.94318975e-09 2.87225344e-09] [ 5.88975372e-10 -2.94318975e-09 -2.87225344e-09] [-5.88975372e-10 2.94318975e-09 -2.87225344e-09] [-5.88975372e-10 -2.94318975e-09 2.87225344e-09] [ 5.88975372e-10 2.94318975e-09 2.87225344e-09] [ 5.88975372e-10 -2.94318975e-09 -2.87225344e-09] [-5.88975372e-10 2.94318975e-09 -2.87225344e-09]] stress = [-3.06273609e-11 -1.71679447e-10 2.94524699e-11 0.00000000e+00 0.00000000e+00 -1.75153683e-48] energy per atom = -4.516879443977717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0