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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_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 15:56:51 -414.769888 0.919653 BFGS: 1 15:56:51 -415.014168 0.378825 BFGS: 2 15:56:51 -415.105669 0.205189 BFGS: 3 15:56:51 -415.129086 0.188540 BFGS: 4 15:56:51 -415.158843 0.122306 BFGS: 5 15:56:51 -415.169235 0.075384 BFGS: 6 15:56:51 -415.174949 0.057894 BFGS: 7 15:56:51 -415.176750 0.047177 BFGS: 8 15:56:51 -415.177410 0.048236 BFGS: 9 15:56:51 -415.177622 0.047891 BFGS: 10 15:56:51 -415.177754 0.046992 BFGS: 11 15:56:52 -415.177908 0.045711 BFGS: 12 15:56:52 -415.178135 0.044012 BFGS: 13 15:56:53 -415.178450 0.042108 BFGS: 14 15:56:54 -415.178880 0.040038 BFGS: 15 15:56:54 -415.179441 0.037616 BFGS: 16 15:56:54 -415.180100 0.034565 BFGS: 17 15:56:55 -415.180741 0.030929 BFGS: 18 15:56:55 -415.181306 0.027161 BFGS: 19 15:56:55 -415.181867 0.029688 BFGS: 20 15:56:55 -415.182534 0.029911 BFGS: 21 15:56:56 -415.183273 0.029852 BFGS: 22 15:56:56 -415.183903 0.023778 BFGS: 23 15:56:56 -415.184357 0.029933 BFGS: 24 15:56:57 -415.184729 0.031461 BFGS: 25 15:56:57 -415.185078 0.023304 BFGS: 26 15:56:57 -415.185343 0.013983 BFGS: 27 15:56:58 -415.185504 0.010827 BFGS: 28 15:56:58 -415.185615 0.012011 BFGS: 29 15:56:58 -415.185718 0.010651 BFGS: 30 15:56:59 -415.185794 0.008985 BFGS: 31 15:56:59 -415.185831 0.008996 BFGS: 32 15:57:00 -415.185847 0.009080 BFGS: 33 15:57:00 -415.185862 0.009071 BFGS: 34 15:57:00 -415.185878 0.008868 BFGS: 35 15:57:00 -415.185895 0.008453 BFGS: 36 15:57:00 -415.185910 0.007896 BFGS: 37 15:57:01 -415.185928 0.007247 BFGS: 38 15:57:01 -415.185946 0.006571 BFGS: 39 15:57:01 -415.185964 0.006012 BFGS: 40 15:57:02 -415.185981 0.005557 BFGS: 41 15:57:02 -415.186002 0.004985 BFGS: 42 15:57:02 -415.186031 0.006324 BFGS: 43 15:57:03 -415.186061 0.005586 BFGS: 44 15:57:03 -415.186076 0.003235 BFGS: 45 15:57:03 -415.186081 0.001579 BFGS: 46 15:57:03 -415.186084 0.002043 BFGS: 47 15:57:04 -415.186089 0.002924 BFGS: 48 15:57:04 -415.186096 0.003130 BFGS: 49 15:57:05 -415.186103 0.002027 BFGS: 50 15:57:05 -415.186105 0.000631 BFGS: 51 15:57:06 -415.186105 0.000149 BFGS: 52 15:57:06 -415.186105 0.000140 BFGS: 53 15:57:07 -415.186105 0.000137 BFGS: 54 15:57:07 -415.186105 0.000132 BFGS: 55 15:57:07 -415.186105 0.000124 BFGS: 56 15:57:08 -415.186105 0.000108 BFGS: 57 15:57:08 -415.186105 0.000137 BFGS: 58 15:57:08 -415.186105 0.000165 BFGS: 59 15:57:08 -415.186105 0.000124 BFGS: 60 15:57:08 -415.186105 0.000044 BFGS: 61 15:57:09 -415.186105 0.000005 BFGS: 62 15:57:09 -415.186105 0.000001 BFGS: 63 15:57:09 -415.186105 0.000000 BFGS: 64 15:57:10 -415.186105 0.000000 BFGS: 65 15:57:10 -415.186105 0.000000 BFGS: 66 15:57:11 -415.186105 0.000000 Minimization converged after 66 steps. Maximum force component: 3.4761839726171755e-09 eV/Angstrom Maximum stress component: 4.9262239267020325e-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 = [[1.19639611e-35 1.44035223e-01 2.50000000e-01] [9.11910155e-36 8.55964777e-01 7.50000000e-01] [5.00000000e-01 6.44035223e-01 2.50000000e-01] [5.00000000e-01 3.55964777e-01 7.50000000e-01] [3.96941496e-01 1.38122874e-16 0.00000000e+00] [6.03058504e-01 1.38122874e-16 5.00000000e-01] [8.96941496e-01 5.00000000e-01 0.00000000e+00] [1.03058504e-01 5.00000000e-01 5.00000000e-01] [6.03058504e-01 1.38122874e-16 1.33729702e-37] [3.96941496e-01 1.38122874e-16 5.00000000e-01] [1.03058504e-01 5.00000000e-01 1.42907511e-37] [8.96941496e-01 5.00000000e-01 5.00000000e-01] [3.24888684e-37 7.54227674e-01 5.59313751e-01] [0.00000000e+00 2.45772326e-01 5.93137508e-02] [0.00000000e+00 7.54227674e-01 9.40686249e-01] [1.64430649e-37 2.45772326e-01 4.40686249e-01] [5.00000000e-01 2.54227674e-01 5.59313751e-01] [5.00000000e-01 7.45772326e-01 5.93137508e-02] [5.00000000e-01 2.54227674e-01 9.40686249e-01] [5.00000000e-01 7.45772326e-01 4.40686249e-01] [0.00000000e+00 5.81438307e-01 6.29628176e-01] [0.00000000e+00 4.18561693e-01 1.29628176e-01] [0.00000000e+00 5.81438307e-01 8.70371824e-01] [1.84589975e-37 4.18561693e-01 3.70371824e-01] [5.00000000e-01 8.14383073e-02 6.29628176e-01] [5.00000000e-01 9.18561693e-01 1.29628176e-01] [5.00000000e-01 8.14383073e-02 8.70371824e-01] [5.00000000e-01 9.18561693e-01 3.70371824e-01] [1.15690856e-01 4.40812359e-02 2.50000000e-01] [8.84309144e-01 9.55918764e-01 7.50000000e-01] [8.84309144e-01 4.40812359e-02 2.50000000e-01] [1.15690856e-01 9.55918764e-01 7.50000000e-01] [6.15690856e-01 5.44081236e-01 2.50000000e-01] [3.84309144e-01 4.55918764e-01 7.50000000e-01] [3.84309144e-01 5.44081236e-01 2.50000000e-01] [6.15690856e-01 4.55918764e-01 7.50000000e-01] [4.29750939e-01 3.72341784e-01 2.50000000e-01] [5.70249061e-01 6.27658216e-01 7.50000000e-01] [5.70249061e-01 3.72341784e-01 2.50000000e-01] [4.29750939e-01 6.27658216e-01 7.50000000e-01] [9.29750939e-01 8.72341784e-01 2.50000000e-01] [7.02490610e-02 1.27658216e-01 7.50000000e-01] [7.02490610e-02 8.72341784e-01 2.50000000e-01] [9.29750939e-01 1.27658216e-01 7.50000000e-01] [6.18735447e-01 2.88220896e-01 4.40445683e-01] [3.81264553e-01 7.11779104e-01 9.40445683e-01] [3.81264553e-01 2.88220896e-01 5.95543166e-02] [6.18735447e-01 7.11779104e-01 5.59554317e-01] [1.18735447e-01 7.88220896e-01 4.40445683e-01] [8.81264553e-01 2.11779104e-01 9.40445683e-01] [8.81264553e-01 7.88220896e-01 5.95543166e-02] [1.18735447e-01 2.11779104e-01 5.59554317e-01] [3.81264553e-01 7.11779104e-01 5.59554317e-01] [6.18735447e-01 2.88220896e-01 5.95543166e-02] [6.18735447e-01 7.11779104e-01 9.40445683e-01] [3.81264553e-01 2.88220896e-01 4.40445683e-01] [8.81264553e-01 2.11779104e-01 5.59554317e-01] [1.18735447e-01 7.88220896e-01 5.95543166e-02] [1.18735447e-01 2.11779104e-01 9.40445683e-01] [8.81264553e-01 7.88220896e-01 4.40445683e-01] [6.76741613e-01 1.25529894e-01 3.71652420e-01] [3.23258387e-01 8.74470106e-01 8.71652420e-01] [3.23258387e-01 1.25529894e-01 1.28347580e-01] [6.76741613e-01 8.74470106e-01 6.28347580e-01] [1.76741613e-01 6.25529894e-01 3.71652420e-01] [8.23258387e-01 3.74470106e-01 8.71652420e-01] [8.23258387e-01 6.25529894e-01 1.28347580e-01] [1.76741613e-01 3.74470106e-01 6.28347580e-01] [3.23258387e-01 8.74470106e-01 6.28347580e-01] [6.76741613e-01 1.25529894e-01 1.28347580e-01] [6.76741613e-01 8.74470106e-01 8.71652420e-01] [3.23258387e-01 1.25529894e-01 3.71652420e-01] [8.23258387e-01 3.74470106e-01 6.28347580e-01] [1.76741613e-01 6.25529894e-01 1.28347580e-01] [1.76741613e-01 3.74470106e-01 8.71652420e-01] [8.23258387e-01 6.25529894e-01 3.71652420e-01] [8.08772972e-01 8.09051608e-02 4.41672632e-01] [1.91227028e-01 9.19094839e-01 9.41672632e-01] [1.91227028e-01 8.09051608e-02 5.83273676e-02] [8.08772972e-01 9.19094839e-01 5.58327368e-01] [3.08772972e-01 5.80905161e-01 4.41672632e-01] [6.91227028e-01 4.19094839e-01 9.41672632e-01] [6.91227028e-01 5.80905161e-01 5.83273676e-02] [3.08772972e-01 4.19094839e-01 5.58327368e-01] [1.91227028e-01 9.19094839e-01 5.58327368e-01] [8.08772972e-01 8.09051608e-02 5.83273676e-02] [8.08772972e-01 9.19094839e-01 9.41672632e-01] [1.91227028e-01 8.09051608e-02 4.41672632e-01] [6.91227028e-01 4.19094839e-01 5.58327368e-01] [3.08772972e-01 5.80905161e-01 5.83273676e-02] [3.08772972e-01 4.19094839e-01 9.41672632e-01] [6.91227028e-01 5.80905161e-01 4.41672632e-01]] cellpar = Cell([[16.763796302195406, 1.225231430708832e-39, 0.0], [8.167659767165651e-37, 12.883724186048406, 0.0], [0.0, 0.0, 10.03278530021907]]) forces = [[-1.65161687e-47 -2.60527211e-10 0.00000000e+00] [ 1.65161687e-47 2.60527211e-10 4.32822693e-31] [-1.65161687e-47 -2.60527211e-10 0.00000000e+00] [ 1.65161687e-47 2.60527211e-10 -1.85495440e-31] [ 1.20095650e-09 8.77754433e-50 4.94654506e-31] [-1.20095650e-09 -8.77754433e-50 0.00000000e+00] [ 1.20095650e-09 8.77754433e-50 4.94654506e-31] [-1.20095650e-09 -8.77754433e-50 1.54579533e-32] [-1.20095650e-09 -8.77754433e-50 0.00000000e+00] [ 1.20095650e-09 8.77754433e-50 -4.94654506e-31] [-1.20095650e-09 -8.77754433e-50 0.00000000e+00] [ 1.20095650e-09 8.77754433e-50 -4.94654506e-31] [-2.04308406e-46 -3.22277522e-09 -2.75382522e-09] [ 2.04308406e-46 3.22277522e-09 -2.75382522e-09] [-2.04308406e-46 -3.22277522e-09 2.75382522e-09] [ 2.04308406e-46 3.22277522e-09 2.75382522e-09] [-2.04308406e-46 -3.22277522e-09 -2.75382522e-09] [ 2.04308406e-46 3.22277522e-09 -2.75382522e-09] [-2.04308406e-46 -3.22277522e-09 2.75382522e-09] [ 2.04308406e-46 3.22277522e-09 2.75382522e-09] [-2.06629743e-31 1.13374501e-09 7.32775673e-10] [-2.06629743e-31 -1.13374501e-09 7.32775673e-10] [-4.13259485e-31 1.13374501e-09 -7.32775673e-10] [ 8.26518970e-31 -1.13374501e-09 -7.32775673e-10] [ 7.18739656e-47 1.13374501e-09 7.32775673e-10] [-7.18739656e-47 -1.13374501e-09 7.32775673e-10] [ 4.13259485e-31 1.13374501e-09 -7.32775673e-10] [ 4.13259485e-31 -1.13374501e-09 -7.32775673e-10] [ 2.94011890e-09 -2.13919638e-09 0.00000000e+00] [-2.94011890e-09 2.13919638e-09 0.00000000e+00] [-2.94011890e-09 -2.13919638e-09 0.00000000e+00] [ 2.94011890e-09 2.13919638e-09 -9.89309012e-31] [ 2.94011890e-09 -2.13919638e-09 0.00000000e+00] [-2.94011890e-09 2.13919638e-09 4.94654506e-31] [-2.94011890e-09 -2.13919638e-09 0.00000000e+00] [ 2.94011890e-09 2.13919638e-09 4.94654506e-31] [-5.28942612e-10 2.76247863e-09 0.00000000e+00] [ 5.28942612e-10 -2.76247863e-09 -1.48396352e-30] [ 5.28942612e-10 2.76247863e-09 9.89309012e-31] [-5.28942612e-10 -2.76247863e-09 -2.47327253e-31] [-5.28942612e-10 2.76247863e-09 0.00000000e+00] [ 5.28942612e-10 -2.76247863e-09 1.23663626e-30] [ 5.28942612e-10 2.76247863e-09 -9.89309012e-31] [-5.28942612e-10 -2.76247863e-09 -4.94654506e-31] [-2.17278649e-09 -1.33479005e-09 -7.00813969e-10] [ 2.17278649e-09 1.33479005e-09 -7.00813969e-10] [ 2.17278649e-09 -1.33479005e-09 7.00813969e-10] [-2.17278649e-09 1.33479005e-09 7.00813969e-10] [-2.17278649e-09 -1.33479005e-09 -7.00813969e-10] [ 2.17278649e-09 1.33479005e-09 -7.00813969e-10] [ 2.17278649e-09 -1.33479005e-09 7.00813969e-10] [-2.17278649e-09 1.33479005e-09 7.00813969e-10] [ 2.17278649e-09 1.33479005e-09 7.00813969e-10] [-2.17278649e-09 -1.33479005e-09 7.00813969e-10] [-2.17278649e-09 1.33479005e-09 -7.00813969e-10] [ 2.17278649e-09 -1.33479005e-09 -7.00813969e-10] [ 2.17278649e-09 1.33479005e-09 7.00813969e-10] [-2.17278649e-09 -1.33479005e-09 7.00813969e-10] [-2.17278649e-09 1.33479005e-09 -7.00813969e-10] [ 2.17278649e-09 -1.33479005e-09 -7.00813969e-10] [ 1.46227444e-09 1.47975741e-10 -2.67388370e-09] [-1.46227444e-09 -1.47975741e-10 -2.67388370e-09] [-1.46227444e-09 1.47975741e-10 2.67388370e-09] [ 1.46227444e-09 -1.47975741e-10 2.67388370e-09] [ 1.46227444e-09 1.47975741e-10 -2.67388370e-09] [-1.46227444e-09 -1.47975741e-10 -2.67388370e-09] [-1.46227444e-09 1.47975741e-10 2.67388370e-09] [ 1.46227444e-09 -1.47975741e-10 2.67388370e-09] [-1.46227444e-09 -1.47975741e-10 2.67388370e-09] [ 1.46227444e-09 1.47975741e-10 2.67388370e-09] [ 1.46227444e-09 -1.47975741e-10 -2.67388370e-09] [-1.46227444e-09 1.47975741e-10 -2.67388370e-09] [-1.46227444e-09 -1.47975741e-10 2.67388370e-09] [ 1.46227444e-09 1.47975741e-10 2.67388370e-09] [ 1.46227444e-09 -1.47975741e-10 -2.67388370e-09] [-1.46227444e-09 1.47975741e-10 -2.67388370e-09] [ 7.62729740e-10 2.47003806e-11 -3.47618397e-09] [-7.62729740e-10 -2.47003806e-11 -3.47618397e-09] [-7.62729740e-10 2.47003806e-11 3.47618397e-09] [ 7.62729740e-10 -2.47003806e-11 3.47618397e-09] [ 7.62729740e-10 2.47003806e-11 -3.47618397e-09] [-7.62729740e-10 -2.47003806e-11 -3.47618397e-09] [-7.62729740e-10 2.47003806e-11 3.47618397e-09] [ 7.62729740e-10 -2.47003806e-11 3.47618397e-09] [-7.62729740e-10 -2.47003806e-11 3.47618397e-09] [ 7.62729740e-10 2.47003806e-11 3.47618397e-09] [ 7.62729740e-10 -2.47003806e-11 -3.47618397e-09] [-7.62729740e-10 2.47003806e-11 -3.47618397e-09] [-7.62729740e-10 -2.47003806e-11 3.47618397e-09] [ 7.62729740e-10 2.47003806e-11 3.47618397e-09] [ 7.62729740e-10 -2.47003806e-11 -3.47618397e-09] [-7.62729740e-10 2.47003806e-11 -3.47618397e-09]] stress = [-1.01251474e-11 -4.92622393e-11 2.98211306e-12 0.00000000e+00 0.00000000e+00 2.28279366e-34] energy per atom = -4.512892447611949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0