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_Tersoff_1988T3_Si__MO_186459956893_004 ==== 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 09:43:37 -416.788506 0.498524 BFGS: 1 09:43:38 -416.838649 0.298455 BFGS: 2 09:43:39 -416.877598 0.244205 BFGS: 3 09:43:39 -416.884053 0.241577 BFGS: 4 09:43:39 -416.911808 0.228739 BFGS: 5 09:43:40 -416.923056 0.222882 BFGS: 6 09:43:42 -416.936221 0.215158 BFGS: 7 09:43:42 -416.950047 0.206317 BFGS: 8 09:43:43 -416.968996 0.201360 BFGS: 9 09:43:44 -416.987772 0.177652 BFGS: 10 09:43:44 -417.006391 0.156558 BFGS: 11 09:43:45 -417.024224 0.148207 BFGS: 12 09:43:46 -417.041238 0.156015 BFGS: 13 09:43:46 -417.057766 0.154681 BFGS: 14 09:43:47 -417.073934 0.144370 BFGS: 15 09:43:48 -417.089455 0.145195 BFGS: 16 09:43:49 -417.103595 0.140478 BFGS: 17 09:43:49 -417.115086 0.110360 BFGS: 18 09:43:50 -417.121390 0.048936 BFGS: 19 09:43:50 -417.122788 0.040237 BFGS: 20 09:43:51 -417.124166 0.023612 BFGS: 21 09:43:51 -417.124481 0.019103 BFGS: 22 09:43:51 -417.124868 0.013448 BFGS: 23 09:43:51 -417.125109 0.014276 BFGS: 24 09:43:52 -417.125349 0.017318 BFGS: 25 09:43:52 -417.125568 0.015753 BFGS: 26 09:43:52 -417.125772 0.012377 BFGS: 27 09:43:53 -417.125913 0.010364 BFGS: 28 09:43:54 -417.126015 0.008995 BFGS: 29 09:43:54 -417.126102 0.009142 BFGS: 30 09:43:54 -417.126169 0.008494 BFGS: 31 09:43:55 -417.126205 0.008690 BFGS: 32 09:43:55 -417.126225 0.009388 BFGS: 33 09:43:56 -417.126244 0.009908 BFGS: 34 09:43:57 -417.126268 0.010083 BFGS: 35 09:43:58 -417.126290 0.009638 BFGS: 36 09:43:58 -417.126305 0.008830 BFGS: 37 09:43:59 -417.126316 0.008117 BFGS: 38 09:44:00 -417.126327 0.007548 BFGS: 39 09:44:00 -417.126341 0.007149 BFGS: 40 09:44:01 -417.126359 0.007004 BFGS: 41 09:44:01 -417.126384 0.007101 BFGS: 42 09:44:01 -417.126418 0.007290 BFGS: 43 09:44:02 -417.126462 0.007295 BFGS: 44 09:44:02 -417.126518 0.007778 BFGS: 45 09:44:02 -417.126579 0.007414 BFGS: 46 09:44:03 -417.126637 0.006588 BFGS: 47 09:44:03 -417.126681 0.005057 BFGS: 48 09:44:04 -417.126713 0.005880 BFGS: 49 09:44:04 -417.126740 0.006059 BFGS: 50 09:44:04 -417.126768 0.004638 BFGS: 51 09:44:04 -417.126796 0.005377 BFGS: 52 09:44:05 -417.126816 0.003553 BFGS: 53 09:44:05 -417.126826 0.002310 BFGS: 54 09:44:05 -417.126832 0.002535 BFGS: 55 09:44:05 -417.126839 0.002811 BFGS: 56 09:44:05 -417.126847 0.003247 BFGS: 57 09:44:06 -417.126853 0.002336 BFGS: 58 09:44:06 -417.126857 0.001365 BFGS: 59 09:44:06 -417.126859 0.000815 BFGS: 60 09:44:06 -417.126859 0.000290 BFGS: 61 09:44:06 -417.126859 0.000147 BFGS: 62 09:44:06 -417.126859 0.000120 BFGS: 63 09:44:07 -417.126860 0.000120 BFGS: 64 09:44:07 -417.126860 0.000117 BFGS: 65 09:44:07 -417.126860 0.000112 BFGS: 66 09:44:07 -417.126860 0.000107 BFGS: 67 09:44:07 -417.126860 0.000101 BFGS: 68 09:44:08 -417.126860 0.000092 BFGS: 69 09:44:09 -417.126860 0.000082 BFGS: 70 09:44:09 -417.126860 0.000103 BFGS: 71 09:44:10 -417.126860 0.000115 BFGS: 72 09:44:11 -417.126860 0.000122 BFGS: 73 09:44:11 -417.126860 0.000094 BFGS: 74 09:44:11 -417.126860 0.000052 BFGS: 75 09:44:12 -417.126860 0.000036 BFGS: 76 09:44:12 -417.126860 0.000020 BFGS: 77 09:44:12 -417.126860 0.000007 BFGS: 78 09:44:13 -417.126860 0.000003 BFGS: 79 09:44:13 -417.126860 0.000001 BFGS: 80 09:44:14 -417.126860 0.000000 BFGS: 81 09:44:14 -417.126860 0.000000 BFGS: 82 09:44:15 -417.126860 0.000000 BFGS: 83 09:44:15 -417.126860 0.000000 BFGS: 84 09:44:16 -417.126860 0.000000 BFGS: 85 09:44:16 -417.126860 0.000000 BFGS: 86 09:44:16 -417.126860 0.000000 Minimization converged after 86 steps. Maximum force component: 6.281277832066724e-09 eV/Angstrom Maximum stress component: 3.313333319152141e-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 = [[1.35005530e-35 1.44721466e-01 2.50000000e-01] [4.46412847e-35 8.55278534e-01 7.50000000e-01] [5.00000000e-01 6.44721466e-01 2.50000000e-01] [5.00000000e-01 3.55278534e-01 7.50000000e-01] [3.96857582e-01 1.38122874e-16 0.00000000e+00] [6.03142418e-01 1.38122874e-16 5.00000000e-01] [8.96857582e-01 5.00000000e-01 0.00000000e+00] [1.03142418e-01 5.00000000e-01 5.00000000e-01] [6.03142418e-01 1.38122874e-16 0.00000000e+00] [3.96857582e-01 1.38122874e-16 5.00000000e-01] [1.03142418e-01 5.00000000e-01 0.00000000e+00] [8.96857582e-01 5.00000000e-01 5.00000000e-01] [7.78127764e-37 7.51861780e-01 5.59728492e-01] [8.98159336e-38 2.48138220e-01 5.97284916e-02] [1.19011044e-36 7.51861780e-01 9.40271508e-01] [0.00000000e+00 2.48138220e-01 4.40271508e-01] [5.00000000e-01 2.51861780e-01 5.59728492e-01] [5.00000000e-01 7.48138220e-01 5.97284916e-02] [5.00000000e-01 2.51861780e-01 9.40271508e-01] [5.00000000e-01 7.48138220e-01 4.40271508e-01] [1.07752923e-36 5.78841301e-01 6.31981405e-01] [2.12365174e-36 4.21158699e-01 1.31981405e-01] [0.00000000e+00 5.78841301e-01 8.68018595e-01] [0.00000000e+00 4.21158699e-01 3.68018595e-01] [5.00000000e-01 7.88413011e-02 6.31981405e-01] [5.00000000e-01 9.21158699e-01 1.31981405e-01] [5.00000000e-01 7.88413011e-02 8.68018595e-01] [5.00000000e-01 9.21158699e-01 3.68018595e-01] [1.15918645e-01 4.49002919e-02 2.50000000e-01] [8.84081355e-01 9.55099708e-01 7.50000000e-01] [8.84081355e-01 4.49002919e-02 2.50000000e-01] [1.15918645e-01 9.55099708e-01 7.50000000e-01] [6.15918645e-01 5.44900292e-01 2.50000000e-01] [3.84081355e-01 4.55099708e-01 7.50000000e-01] [3.84081355e-01 5.44900292e-01 2.50000000e-01] [6.15918645e-01 4.55099708e-01 7.50000000e-01] [4.29562979e-01 3.72299033e-01 2.50000000e-01] [5.70437021e-01 6.27700967e-01 7.50000000e-01] [5.70437021e-01 3.72299033e-01 2.50000000e-01] [4.29562979e-01 6.27700967e-01 7.50000000e-01] [9.29562979e-01 8.72299033e-01 2.50000000e-01] [7.04370213e-02 1.27700967e-01 7.50000000e-01] [7.04370213e-02 8.72299033e-01 2.50000000e-01] [9.29562979e-01 1.27700967e-01 7.50000000e-01] [6.19080067e-01 2.87116778e-01 4.40366204e-01] [3.80919933e-01 7.12883222e-01 9.40366204e-01] [3.80919933e-01 2.87116778e-01 5.96337959e-02] [6.19080067e-01 7.12883222e-01 5.59633796e-01] [1.19080067e-01 7.87116778e-01 4.40366204e-01] [8.80919933e-01 2.12883222e-01 9.40366204e-01] [8.80919933e-01 7.87116778e-01 5.96337959e-02] [1.19080067e-01 2.12883222e-01 5.59633796e-01] [3.80919933e-01 7.12883222e-01 5.59633796e-01] [6.19080067e-01 2.87116778e-01 5.96337959e-02] [6.19080067e-01 7.12883222e-01 9.40366204e-01] [3.80919933e-01 2.87116778e-01 4.40366204e-01] [8.80919933e-01 2.12883222e-01 5.59633796e-01] [1.19080067e-01 7.87116778e-01 5.96337959e-02] [1.19080067e-01 2.12883222e-01 9.40366204e-01] [8.80919933e-01 7.87116778e-01 4.40366204e-01] [6.77018726e-01 1.24985029e-01 3.72484283e-01] [3.22981274e-01 8.75014971e-01 8.72484283e-01] [3.22981274e-01 1.24985029e-01 1.27515717e-01] [6.77018726e-01 8.75014971e-01 6.27515717e-01] [1.77018726e-01 6.24985029e-01 3.72484283e-01] [8.22981274e-01 3.75014971e-01 8.72484283e-01] [8.22981274e-01 6.24985029e-01 1.27515717e-01] [1.77018726e-01 3.75014971e-01 6.27515717e-01] [3.22981274e-01 8.75014971e-01 6.27515717e-01] [6.77018726e-01 1.24985029e-01 1.27515717e-01] [6.77018726e-01 8.75014971e-01 8.72484283e-01] [3.22981274e-01 1.24985029e-01 3.72484283e-01] [8.22981274e-01 3.75014971e-01 6.27515717e-01] [1.77018726e-01 6.24985029e-01 1.27515717e-01] [1.77018726e-01 3.75014971e-01 8.72484283e-01] [8.22981274e-01 6.24985029e-01 3.72484283e-01] [8.08078637e-01 8.20390891e-02 4.41717917e-01] [1.91921363e-01 9.17960911e-01 9.41717917e-01] [1.91921363e-01 8.20390891e-02 5.82820835e-02] [8.08078637e-01 9.17960911e-01 5.58282083e-01] [3.08078637e-01 5.82039089e-01 4.41717917e-01] [6.91921363e-01 4.17960911e-01 9.41717917e-01] [6.91921363e-01 5.82039089e-01 5.82820835e-02] [3.08078637e-01 4.17960911e-01 5.58282083e-01] [1.91921363e-01 9.17960911e-01 5.58282083e-01] [8.08078637e-01 8.20390891e-02 5.82820835e-02] [8.08078637e-01 9.17960911e-01 9.41717917e-01] [1.91921363e-01 8.20390891e-02 4.41717917e-01] [6.91921363e-01 4.17960911e-01 5.58282083e-01] [3.08078637e-01 5.82039089e-01 5.82820835e-02] [3.08078637e-01 4.17960911e-01 9.41717917e-01] [6.91921363e-01 5.82039089e-01 4.41717917e-01]] cellpar = Cell([[16.71858207171503, -9.216872397136818e-37, 0.0], [3.2917479687938843e-37, 12.766419717833314, 0.0], [0.0, 0.0, 9.94430422881015]]) forces = [[ 1.11453627e-46 4.32251738e-09 4.90292052e-31] [-1.11453627e-46 -4.32251738e-09 1.22573013e-31] [ 1.11453627e-46 4.32251738e-09 2.45146026e-31] [-1.11453627e-46 -4.32251738e-09 3.06432533e-31] [-2.38659285e-10 3.14716544e-31 0.00000000e+00] [ 2.38659285e-10 -3.14716544e-31 -4.90292052e-31] [-2.38659285e-10 1.31571695e-47 0.00000000e+00] [ 2.38659285e-10 -1.31571695e-47 -4.90292052e-31] [ 2.38659285e-10 1.57358272e-31 -6.12865065e-32] [-2.38659285e-10 3.14716544e-31 0.00000000e+00] [ 2.38659285e-10 -1.31571695e-47 0.00000000e+00] [-2.38659285e-10 3.14716544e-31 -2.45146026e-31] [-2.06072434e-31 -1.61300705e-09 3.47420820e-09] [ 2.06072434e-31 1.61300705e-09 3.47420820e-09] [-4.15904599e-47 -1.61300705e-09 -3.47420820e-09] [ 4.15904599e-47 1.61300705e-09 -3.47420820e-09] [-4.15904599e-47 -1.61300705e-09 3.47420820e-09] [ 4.15904599e-47 1.61300705e-09 3.47420820e-09] [-4.15904599e-47 -1.61300705e-09 -3.47420820e-09] [ 2.06072434e-31 1.61300705e-09 -3.47420820e-09] [-2.06072434e-31 3.20678181e-09 2.74152173e-10] [-5.15181085e-32 -3.20678181e-09 2.74152173e-10] [-1.03036217e-31 3.20678181e-09 -2.74152173e-10] [ 5.15181085e-32 -3.20678181e-09 -2.74152173e-10] [-2.06072434e-31 3.20678181e-09 2.74152173e-10] [-8.26850264e-47 -3.20678181e-09 2.74152173e-10] [-2.06072434e-31 3.20678181e-09 -2.74152173e-10] [-8.26850264e-47 -3.20678181e-09 -2.74152173e-10] [ 1.19879689e-09 6.35493929e-10 0.00000000e+00] [-1.19879689e-09 -6.35493929e-10 2.45146026e-31] [-1.19879689e-09 6.35493929e-10 0.00000000e+00] [ 1.19879689e-09 -6.35493929e-10 -7.35438078e-31] [ 1.19879689e-09 6.35493929e-10 0.00000000e+00] [-1.19879689e-09 -6.35493929e-10 -5.51578559e-31] [-1.19879689e-09 6.35493929e-10 0.00000000e+00] [ 1.19879689e-09 -6.35493929e-10 -4.90292052e-31] [ 6.28127783e-09 3.33932073e-10 -2.45146026e-31] [-6.28127783e-09 -3.33932073e-10 4.90292052e-31] [-6.28127783e-09 3.33932073e-10 -3.67719039e-31] [ 6.28127783e-09 -3.33932073e-10 0.00000000e+00] [ 6.28127783e-09 3.33932073e-10 -1.45555453e-31] [-6.28127783e-09 -3.33932073e-10 4.90292052e-31] [-6.28127783e-09 3.33932073e-10 -4.90292052e-31] [ 6.28127783e-09 -3.33932073e-10 0.00000000e+00] [ 1.34516560e-09 -2.44330026e-09 -6.93680385e-11] [-1.34516560e-09 2.44330026e-09 -6.93680385e-11] [-1.34516560e-09 -2.44330026e-09 6.93680385e-11] [ 1.34516560e-09 2.44330026e-09 6.93680385e-11] [ 1.34516560e-09 -2.44330026e-09 -6.93680385e-11] [-1.34516560e-09 2.44330026e-09 -6.93680385e-11] [-1.34516560e-09 -2.44330026e-09 6.93680385e-11] [ 1.34516560e-09 2.44330026e-09 6.93680385e-11] [-1.34516560e-09 2.44330026e-09 6.93680385e-11] [ 1.34516560e-09 -2.44330026e-09 6.93680385e-11] [ 1.34516560e-09 2.44330026e-09 -6.93680385e-11] [-1.34516560e-09 -2.44330026e-09 -6.93680385e-11] [-1.34516560e-09 2.44330026e-09 6.93680385e-11] [ 1.34516560e-09 -2.44330026e-09 6.93680385e-11] [ 1.34516560e-09 2.44330026e-09 -6.93680385e-11] [-1.34516560e-09 -2.44330026e-09 -6.93680385e-11] [ 2.51642417e-09 7.54750129e-10 3.05895137e-09] [-2.51642417e-09 -7.54750129e-10 3.05895137e-09] [-2.51642417e-09 7.54750129e-10 -3.05895137e-09] [ 2.51642417e-09 -7.54750129e-10 -3.05895137e-09] [ 2.51642417e-09 7.54750129e-10 3.05895137e-09] [-2.51642417e-09 -7.54750129e-10 3.05895137e-09] [-2.51642417e-09 7.54750129e-10 -3.05895137e-09] [ 2.51642417e-09 -7.54750129e-10 -3.05895137e-09] [-2.51642417e-09 -7.54750129e-10 -3.05895137e-09] [ 2.51642417e-09 7.54750129e-10 -3.05895137e-09] [ 2.51642417e-09 -7.54750129e-10 3.05895137e-09] [-2.51642417e-09 7.54750129e-10 3.05895137e-09] [-2.51642417e-09 -7.54750129e-10 -3.05895137e-09] [ 2.51642417e-09 7.54750129e-10 -3.05895137e-09] [ 2.51642417e-09 -7.54750129e-10 3.05895137e-09] [-2.51642417e-09 7.54750129e-10 3.05895137e-09] [-3.56262522e-09 1.44490524e-09 -2.39129574e-09] [ 3.56262522e-09 -1.44490524e-09 -2.39129574e-09] [ 3.56262522e-09 1.44490524e-09 2.39129574e-09] [-3.56262522e-09 -1.44490524e-09 2.39129574e-09] [-3.56262522e-09 1.44490524e-09 -2.39129574e-09] [ 3.56262522e-09 -1.44490524e-09 -2.39129574e-09] [ 3.56262522e-09 1.44490524e-09 2.39129574e-09] [-3.56262522e-09 -1.44490524e-09 2.39129574e-09] [ 3.56262522e-09 -1.44490524e-09 2.39129574e-09] [-3.56262522e-09 1.44490524e-09 2.39129574e-09] [-3.56262522e-09 -1.44490524e-09 -2.39129574e-09] [ 3.56262522e-09 1.44490524e-09 -2.39129574e-09] [ 3.56262522e-09 -1.44490524e-09 2.39129574e-09] [-3.56262522e-09 1.44490524e-09 2.39129574e-09] [-3.56262522e-09 -1.44490524e-09 -2.39129574e-09] [ 3.56262522e-09 1.44490524e-09 -2.39129574e-09]] stress = [ 3.23188078e-11 3.31333332e-11 -2.24755977e-11 0.00000000e+00 0.00000000e+00 -3.35169818e-49] energy per atom = -4.533987604224228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0