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: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000 ==== 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 16:46:25 -418.480940 0.5902 BFGS: 1 16:46:25 -418.618870 0.4212 BFGS: 2 16:46:25 -418.724998 0.2700 BFGS: 3 16:46:25 -418.735056 0.2677 BFGS: 4 16:46:25 -418.756113 0.2468 BFGS: 5 16:46:25 -418.762648 0.2374 BFGS: 6 16:46:25 -418.775591 0.2210 BFGS: 7 16:46:25 -418.783465 0.2163 BFGS: 8 16:46:25 -418.790319 0.2166 BFGS: 9 16:46:25 -418.796428 0.2166 BFGS: 10 16:46:25 -418.805752 0.2103 BFGS: 11 16:46:25 -418.816511 0.1951 BFGS: 12 16:46:25 -418.827147 0.1750 BFGS: 13 16:46:25 -418.837342 0.1525 BFGS: 14 16:46:25 -418.846480 0.1289 BFGS: 15 16:46:25 -418.854009 0.1055 BFGS: 16 16:46:25 -418.859547 0.0833 BFGS: 17 16:46:25 -418.862508 0.0729 BFGS: 18 16:46:25 -418.865043 0.0702 BFGS: 19 16:46:25 -418.867674 0.0720 BFGS: 20 16:46:25 -418.870233 0.0738 BFGS: 21 16:46:26 -418.873195 0.0717 BFGS: 22 16:46:26 -418.876130 0.0632 BFGS: 23 16:46:26 -418.878777 0.0503 BFGS: 24 16:46:26 -418.881165 0.0450 BFGS: 25 16:46:26 -418.883405 0.0400 BFGS: 26 16:46:26 -418.885134 0.0438 BFGS: 27 16:46:26 -418.886104 0.0419 BFGS: 28 16:46:26 -418.886651 0.0433 BFGS: 29 16:46:26 -418.887207 0.0446 BFGS: 30 16:46:26 -418.888011 0.0467 BFGS: 31 16:46:26 -418.889057 0.0492 BFGS: 32 16:46:26 -418.890190 0.0515 BFGS: 33 16:46:26 -418.891289 0.0528 BFGS: 34 16:46:26 -418.892415 0.0530 BFGS: 35 16:46:26 -418.893623 0.0525 BFGS: 36 16:46:26 -418.894808 0.0516 BFGS: 37 16:46:26 -418.895865 0.0510 BFGS: 38 16:46:26 -418.896924 0.0543 BFGS: 39 16:46:26 -418.898290 0.0513 BFGS: 40 16:46:26 -418.900189 0.0555 BFGS: 41 16:46:26 -418.902221 0.0541 BFGS: 42 16:46:26 -418.904181 0.0434 BFGS: 43 16:46:26 -418.905779 0.0470 BFGS: 44 16:46:26 -418.906977 0.0428 BFGS: 45 16:46:26 -418.908683 0.0566 BFGS: 46 16:46:26 -418.910800 0.0743 BFGS: 47 16:46:26 -418.913320 0.0744 BFGS: 48 16:46:26 -418.915537 0.0602 BFGS: 49 16:46:26 -418.917474 0.0391 BFGS: 50 16:46:26 -418.919022 0.0296 BFGS: 51 16:46:26 -418.919916 0.0258 BFGS: 52 16:46:26 -418.920390 0.0187 BFGS: 53 16:46:26 -418.920751 0.0138 BFGS: 54 16:46:26 -418.920918 0.0124 BFGS: 55 16:46:26 -418.921027 0.0107 BFGS: 56 16:46:26 -418.921086 0.0064 BFGS: 57 16:46:26 -418.921115 0.0042 BFGS: 58 16:46:26 -418.921126 0.0040 BFGS: 59 16:46:26 -418.921130 0.0040 BFGS: 60 16:46:26 -418.921132 0.0040 BFGS: 61 16:46:26 -418.921133 0.0040 BFGS: 62 16:46:26 -418.921135 0.0040 BFGS: 63 16:46:26 -418.921138 0.0039 BFGS: 64 16:46:26 -418.921146 0.0048 BFGS: 65 16:46:26 -418.921164 0.0065 BFGS: 66 16:46:26 -418.921192 0.0070 BFGS: 67 16:46:26 -418.921221 0.0052 BFGS: 68 16:46:26 -418.921235 0.0023 BFGS: 69 16:46:26 -418.921237 0.0005 BFGS: 70 16:46:27 -418.921237 0.0002 BFGS: 71 16:46:27 -418.921237 0.0001 BFGS: 72 16:46:27 -418.921237 0.0000 BFGS: 73 16:46:27 -418.921237 0.0000 BFGS: 74 16:46:27 -418.921237 0.0000 BFGS: 75 16:46:27 -418.921237 0.0000 BFGS: 76 16:46:27 -418.921237 0.0000 BFGS: 77 16:46:27 -418.921237 0.0000 BFGS: 78 16:46:27 -418.921237 0.0000 BFGS: 79 16:46:27 -418.921237 0.0000 BFGS: 80 16:46:27 -418.921237 0.0000 Minimization converged after 80 steps. Maximum force component: 6.9411802978546636e-09 eV/Angstrom Maximum stress component: 1.7784027596881446e-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', '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 = [[5.55126059e-36 1.45162394e-01 2.50000000e-01] [1.66085592e-37 8.54837606e-01 7.50000000e-01] [5.00000000e-01 6.45162394e-01 2.50000000e-01] [5.00000000e-01 3.54837606e-01 7.50000000e-01] [3.97002706e-01 1.38122874e-16 8.97552339e-36] [6.02997294e-01 1.38122874e-16 5.00000000e-01] [8.97002706e-01 5.00000000e-01 9.39014370e-36] [1.02997294e-01 5.00000000e-01 5.00000000e-01] [6.02997294e-01 1.38122874e-16 2.79988062e-36] [3.97002706e-01 1.38122874e-16 5.00000000e-01] [1.02997294e-01 5.00000000e-01 3.00908187e-36] [8.97002706e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.53012565e-01 5.60743506e-01] [0.00000000e+00 2.46987435e-01 6.07435060e-02] [0.00000000e+00 7.53012565e-01 9.39256494e-01] [2.18177720e-37 2.46987435e-01 4.39256494e-01] [5.00000000e-01 2.53012565e-01 5.60743506e-01] [5.00000000e-01 7.46987435e-01 6.07435060e-02] [5.00000000e-01 2.53012565e-01 9.39256494e-01] [5.00000000e-01 7.46987435e-01 4.39256494e-01] [2.23586049e-37 5.81336976e-01 6.29871773e-01] [8.31940192e-37 4.18663024e-01 1.29871773e-01] [0.00000000e+00 5.81336976e-01 8.70128227e-01] [0.00000000e+00 4.18663024e-01 3.70128227e-01] [5.00000000e-01 8.13369763e-02 6.29871773e-01] [5.00000000e-01 9.18663024e-01 1.29871773e-01] [5.00000000e-01 8.13369763e-02 8.70128227e-01] [5.00000000e-01 9.18663024e-01 3.70128227e-01] [1.15525832e-01 4.34536011e-02 2.50000000e-01] [8.84474168e-01 9.56546399e-01 7.50000000e-01] [8.84474168e-01 4.34536011e-02 2.50000000e-01] [1.15525832e-01 9.56546399e-01 7.50000000e-01] [6.15525832e-01 5.43453601e-01 2.50000000e-01] [3.84474168e-01 4.56546399e-01 7.50000000e-01] [3.84474168e-01 5.43453601e-01 2.50000000e-01] [6.15525832e-01 4.56546399e-01 7.50000000e-01] [4.28718915e-01 3.71194962e-01 2.50000000e-01] [5.71281085e-01 6.28805038e-01 7.50000000e-01] [5.71281085e-01 3.71194962e-01 2.50000000e-01] [4.28718915e-01 6.28805038e-01 7.50000000e-01] [9.28718915e-01 8.71194962e-01 2.50000000e-01] [7.12810852e-02 1.28805038e-01 7.50000000e-01] [7.12810852e-02 8.71194962e-01 2.50000000e-01] [9.28718915e-01 1.28805038e-01 7.50000000e-01] [6.19950977e-01 2.88097847e-01 4.40457958e-01] [3.80049023e-01 7.11902153e-01 9.40457958e-01] [3.80049023e-01 2.88097847e-01 5.95420420e-02] [6.19950977e-01 7.11902153e-01 5.59542042e-01] [1.19950977e-01 7.88097847e-01 4.40457958e-01] [8.80049023e-01 2.11902153e-01 9.40457958e-01] [8.80049023e-01 7.88097847e-01 5.95420420e-02] [1.19950977e-01 2.11902153e-01 5.59542042e-01] [3.80049023e-01 7.11902153e-01 5.59542042e-01] [6.19950977e-01 2.88097847e-01 5.95420420e-02] [6.19950977e-01 7.11902153e-01 9.40457958e-01] [3.80049023e-01 2.88097847e-01 4.40457958e-01] [8.80049023e-01 2.11902153e-01 5.59542042e-01] [1.19950977e-01 7.88097847e-01 5.95420420e-02] [1.19950977e-01 2.11902153e-01 9.40457958e-01] [8.80049023e-01 7.88097847e-01 4.40457958e-01] [6.75672850e-01 1.24938643e-01 3.70702626e-01] [3.24327150e-01 8.75061357e-01 8.70702626e-01] [3.24327150e-01 1.24938643e-01 1.29297374e-01] [6.75672850e-01 8.75061357e-01 6.29297374e-01] [1.75672850e-01 6.24938643e-01 3.70702626e-01] [8.24327150e-01 3.75061357e-01 8.70702626e-01] [8.24327150e-01 6.24938643e-01 1.29297374e-01] [1.75672850e-01 3.75061357e-01 6.29297374e-01] [3.24327150e-01 8.75061357e-01 6.29297374e-01] [6.75672850e-01 1.24938643e-01 1.29297374e-01] [6.75672850e-01 8.75061357e-01 8.70702626e-01] [3.24327150e-01 1.24938643e-01 3.70702626e-01] [8.24327150e-01 3.75061357e-01 6.29297374e-01] [1.75672850e-01 6.24938643e-01 1.29297374e-01] [1.75672850e-01 3.75061357e-01 8.70702626e-01] [8.24327150e-01 6.24938643e-01 3.70702626e-01] [8.08416885e-01 8.00199934e-02 4.40461366e-01] [1.91583115e-01 9.19980007e-01 9.40461366e-01] [1.91583115e-01 8.00199934e-02 5.95386338e-02] [8.08416885e-01 9.19980007e-01 5.59538634e-01] [3.08416885e-01 5.80019993e-01 4.40461366e-01] [6.91583115e-01 4.19980007e-01 9.40461366e-01] [6.91583115e-01 5.80019993e-01 5.95386338e-02] [3.08416885e-01 4.19980007e-01 5.59538634e-01] [1.91583115e-01 9.19980007e-01 5.59538634e-01] [8.08416885e-01 8.00199934e-02 5.95386338e-02] [8.08416885e-01 9.19980007e-01 9.40461366e-01] [1.91583115e-01 8.00199934e-02 4.40461366e-01] [6.91583115e-01 4.19980007e-01 5.59538634e-01] [3.08416885e-01 5.80019993e-01 5.95386338e-02] [3.08416885e-01 4.19980007e-01 9.40461366e-01] [6.91583115e-01 5.80019993e-01 4.40461366e-01]] cellpar = Cell([[16.551226661460998, -1.7321668703422307e-37, 0.0], [1.2177161354139683e-36, 12.886496681296476, 0.0], [0.0, 0.0, 10.03789478869257]]) forces = [[-6.55910404e-46 -6.94118030e-09 -2.47453212e-31] [ 6.55910404e-46 6.94118030e-09 0.00000000e+00] [-6.55910404e-46 -6.94118030e-09 0.00000000e+00] [ 6.55910404e-46 6.94118030e-09 0.00000000e+00] [-4.95070777e-09 5.18115797e-47 0.00000000e+00] [ 4.95070777e-09 -5.18115797e-47 -2.47453212e-31] [-4.95070777e-09 5.18115797e-47 0.00000000e+00] [ 4.95070777e-09 -5.18115797e-47 0.00000000e+00] [ 4.95070777e-09 3.17676670e-31 0.00000000e+00] [-4.95070777e-09 5.18115797e-47 2.47453212e-31] [ 4.95070777e-09 3.17676670e-31 0.00000000e+00] [-4.95070777e-09 5.18115797e-47 0.00000000e+00] [-4.51562935e-46 -4.77867057e-09 -2.07585236e-09] [ 4.51562935e-46 4.77867057e-09 -2.07585236e-09] [-4.51562935e-46 -4.77867057e-09 2.07585236e-09] [ 4.51562935e-46 4.77867057e-09 2.07585236e-09] [-4.51562935e-46 -4.77867057e-09 -2.07585236e-09] [ 4.51562935e-46 4.77867057e-09 -2.07585236e-09] [-4.51562935e-46 -4.77867057e-09 2.07585236e-09] [ 4.51562935e-46 4.77867057e-09 2.07585236e-09] [ 3.13668325e-46 3.31939909e-09 1.54659915e-09] [-3.13668325e-46 -3.31939909e-09 1.54659915e-09] [ 3.13668325e-46 3.31939909e-09 -1.54659915e-09] [-3.13668325e-46 -3.31939909e-09 -1.54659915e-09] [ 3.13668325e-46 3.31939909e-09 1.54659915e-09] [-3.13668325e-46 -3.31939909e-09 1.54659915e-09] [ 3.13668325e-46 3.31939909e-09 -1.54659915e-09] [-3.13668325e-46 -3.31939909e-09 -1.54659915e-09] [-5.69677692e-09 -1.14634033e-09 0.00000000e+00] [ 5.69677692e-09 1.14634033e-09 -9.89812846e-31] [ 5.69677692e-09 -1.14634033e-09 9.89812846e-31] [-5.69677692e-09 1.14634033e-09 -4.94906423e-31] [-5.69677692e-09 -1.14634033e-09 0.00000000e+00] [ 5.69677692e-09 1.14634033e-09 -9.89812846e-31] [ 5.69677692e-09 -1.14634033e-09 9.89812846e-31] [-5.69677692e-09 1.14634033e-09 -9.89812846e-31] [-4.38453935e-09 2.33261756e-09 -6.18633029e-32] [ 4.38453935e-09 -2.33261756e-09 -3.09316514e-32] [ 4.38453935e-09 2.33261756e-09 -1.85589909e-31] [-4.38453935e-09 -2.33261756e-09 6.18633029e-32] [-4.38453935e-09 2.33261756e-09 6.18633029e-32] [ 4.38453935e-09 -2.33261756e-09 -9.27949543e-32] [ 4.38453935e-09 2.33261756e-09 6.18633029e-32] [-4.38453935e-09 -2.33261756e-09 -7.73291286e-32] [-1.81045397e-10 1.22856602e-09 1.06195473e-09] [ 1.81045397e-10 -1.22856602e-09 1.06195473e-09] [ 1.81045397e-10 1.22856602e-09 -1.06195473e-09] [-1.81045397e-10 -1.22856602e-09 -1.06195473e-09] [-1.81045397e-10 1.22856602e-09 1.06195473e-09] [ 1.81045397e-10 -1.22856602e-09 1.06195473e-09] [ 1.81045397e-10 1.22856602e-09 -1.06195473e-09] [-1.81045397e-10 -1.22856602e-09 -1.06195473e-09] [ 1.81045397e-10 -1.22856602e-09 -1.06195473e-09] [-1.81045397e-10 1.22856602e-09 -1.06195473e-09] [-1.81045397e-10 -1.22856602e-09 1.06195473e-09] [ 1.81045397e-10 1.22856602e-09 1.06195473e-09] [ 1.81045397e-10 -1.22856602e-09 -1.06195473e-09] [-1.81045397e-10 1.22856602e-09 -1.06195473e-09] [-1.81045397e-10 -1.22856602e-09 1.06195473e-09] [ 1.81045397e-10 1.22856602e-09 1.06195473e-09] [-1.15236137e-09 -1.49361970e-09 1.90943599e-09] [ 1.15236137e-09 1.49361970e-09 1.90943599e-09] [ 1.15236137e-09 -1.49361970e-09 -1.90943599e-09] [-1.15236137e-09 1.49361970e-09 -1.90943599e-09] [-1.15236137e-09 -1.49361970e-09 1.90943599e-09] [ 1.15236137e-09 1.49361970e-09 1.90943599e-09] [ 1.15236137e-09 -1.49361970e-09 -1.90943599e-09] [-1.15236137e-09 1.49361970e-09 -1.90943599e-09] [ 1.15236137e-09 1.49361970e-09 -1.90943599e-09] [-1.15236137e-09 -1.49361970e-09 -1.90943599e-09] [-1.15236137e-09 1.49361970e-09 1.90943599e-09] [ 1.15236137e-09 -1.49361970e-09 1.90943599e-09] [ 1.15236137e-09 1.49361970e-09 -1.90943599e-09] [-1.15236137e-09 -1.49361970e-09 -1.90943599e-09] [-1.15236137e-09 1.49361970e-09 1.90943599e-09] [ 1.15236137e-09 -1.49361970e-09 1.90943599e-09] [-8.93575120e-10 -4.63117150e-10 3.18113466e-09] [ 8.93575120e-10 4.63117150e-10 3.18113466e-09] [ 8.93575120e-10 -4.63117150e-10 -3.18113466e-09] [-8.93575120e-10 4.63117150e-10 -3.18113466e-09] [-8.93575120e-10 -4.63117150e-10 3.18113466e-09] [ 8.93575120e-10 4.63117150e-10 3.18113466e-09] [ 8.93575120e-10 -4.63117150e-10 -3.18113466e-09] [-8.93575120e-10 4.63117150e-10 -3.18113466e-09] [ 8.93575120e-10 4.63117150e-10 -3.18113466e-09] [-8.93575120e-10 -4.63117150e-10 -3.18113466e-09] [-8.93575120e-10 4.63117150e-10 3.18113466e-09] [ 8.93575120e-10 -4.63117150e-10 3.18113466e-09] [ 8.93575120e-10 4.63117150e-10 -3.18113466e-09] [-8.93575120e-10 -4.63117150e-10 -3.18113466e-09] [-8.93575120e-10 4.63117150e-10 3.18113466e-09] [ 8.93575120e-10 -4.63117150e-10 3.18113466e-09]] stress = [-1.77840276e-11 -6.94156790e-13 -1.45212954e-12 0.00000000e+00 0.00000000e+00 1.64074793e-48] energy per atom = -4.553491708979547 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0