element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] 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', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 14:30:54 -463.453835 0.6821 BFGS: 1 14:30:54 -463.669420 0.5870 BFGS: 2 14:30:54 -464.308210 0.3480 BFGS: 3 14:30:54 -464.303957 1.3849 BFGS: 4 14:30:54 -464.514569 0.4070 BFGS: 5 14:30:55 -464.665068 0.3713 BFGS: 6 14:30:55 -464.734690 0.3662 BFGS: 7 14:30:55 -464.783334 0.1513 BFGS: 8 14:30:55 -464.810389 0.1464 BFGS: 9 14:30:55 -464.829814 0.1592 BFGS: 10 14:30:55 -464.840405 0.0977 BFGS: 11 14:30:55 -464.845734 0.0932 BFGS: 12 14:30:55 -464.849045 0.0958 BFGS: 13 14:30:55 -464.851815 0.0957 BFGS: 14 14:30:55 -464.853848 0.0928 BFGS: 15 14:30:55 -464.855512 0.0886 BFGS: 16 14:30:55 -464.857098 0.0847 BFGS: 17 14:30:55 -464.858678 0.0820 BFGS: 18 14:30:55 -464.860278 0.0809 BFGS: 19 14:30:56 -464.862175 0.0803 BFGS: 20 14:30:56 -464.864843 0.0786 BFGS: 21 14:30:56 -464.868640 0.0775 BFGS: 22 14:30:56 -464.873265 0.0784 BFGS: 23 14:30:56 -464.877612 0.0717 BFGS: 24 14:30:56 -464.880697 0.0612 BFGS: 25 14:30:56 -464.882554 0.0438 BFGS: 26 14:30:56 -464.883807 0.0365 BFGS: 27 14:30:56 -464.884994 0.0355 BFGS: 28 14:30:56 -464.886420 0.0411 BFGS: 29 14:30:56 -464.888060 0.0476 BFGS: 30 14:30:56 -464.889498 0.0440 BFGS: 31 14:30:56 -464.890392 0.0434 BFGS: 32 14:30:56 -464.890888 0.0440 BFGS: 33 14:30:57 -464.891252 0.0431 BFGS: 34 14:30:57 -464.891571 0.0415 BFGS: 35 14:30:57 -464.891838 0.0400 BFGS: 36 14:30:57 -464.892055 0.0393 BFGS: 37 14:30:57 -464.892237 0.0394 BFGS: 38 14:30:57 -464.892397 0.0399 BFGS: 39 14:30:57 -464.892551 0.0403 BFGS: 40 14:30:57 -464.892727 0.0398 BFGS: 41 14:30:57 -464.892949 0.0380 BFGS: 42 14:30:57 -464.893217 0.0346 BFGS: 43 14:30:57 -464.893527 0.0301 BFGS: 44 14:30:58 -464.893919 0.0247 BFGS: 45 14:30:58 -464.894484 0.0226 BFGS: 46 14:30:58 -464.895284 0.0315 BFGS: 47 14:30:58 -464.896159 0.0311 BFGS: 48 14:30:58 -464.896745 0.0167 BFGS: 49 14:30:58 -464.896963 0.0090 BFGS: 50 14:30:58 -464.897021 0.0048 BFGS: 51 14:30:58 -464.897043 0.0038 BFGS: 52 14:30:58 -464.897057 0.0034 BFGS: 53 14:30:58 -464.897070 0.0032 BFGS: 54 14:30:58 -464.897084 0.0043 BFGS: 55 14:30:58 -464.897096 0.0035 BFGS: 56 14:30:58 -464.897101 0.0013 BFGS: 57 14:30:58 -464.897102 0.0011 BFGS: 58 14:30:58 -464.897103 0.0009 BFGS: 59 14:30:58 -464.897103 0.0006 BFGS: 60 14:30:58 -464.897104 0.0007 BFGS: 61 14:30:58 -464.897104 0.0008 BFGS: 62 14:30:58 -464.897104 0.0006 BFGS: 63 14:30:58 -464.897104 0.0003 BFGS: 64 14:30:58 -464.897105 0.0002 BFGS: 65 14:30:58 -464.897105 0.0001 BFGS: 66 14:30:59 -464.897105 0.0001 BFGS: 67 14:30:59 -464.897105 0.0000 BFGS: 68 14:30:59 -464.897105 0.0000 BFGS: 69 14:30:59 -464.897105 0.0000 BFGS: 70 14:30:59 -464.897105 0.0000 BFGS: 71 14:30:59 -464.897105 0.0000 BFGS: 72 14:30:59 -464.897105 0.0000 BFGS: 73 14:30:59 -464.897105 0.0000 BFGS: 74 14:30:59 -464.897105 0.0000 BFGS: 75 14:30:59 -464.897105 0.0000 BFGS: 76 14:30:59 -464.897105 0.0000 BFGS: 77 14:30:59 -464.897105 0.0000 BFGS: 78 14:30:59 -464.897105 0.0000 BFGS: 79 14:30:59 -464.897105 0.0000 Minimization converged after 79 steps. Maximum force component: 6.206456151097716e-09 eV/Angstrom Maximum stress component: 1.6198311069704194e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.34563881e-36] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.34366412e-33 1.90632727e-01 9.46824153e-01] [0.00000000e+00 8.09367273e-01 9.46824153e-01] [3.09367273e-01 5.00000000e-01 4.46824153e-01] [6.90632727e-01 5.00000000e-01 4.46824153e-01] [5.00000000e-01 6.90632727e-01 5.53175847e-01] [5.00000000e-01 3.09367273e-01 5.53175847e-01] [1.90632727e-01 0.00000000e+00 5.31758475e-02] [8.09367273e-01 4.65553245e-33 5.31758475e-02] [1.13996154e-33 1.29967370e-01 8.53198623e-01] [0.00000000e+00 8.70032630e-01 8.53198623e-01] [3.70032630e-01 5.00000000e-01 3.53198623e-01] [6.29967370e-01 5.00000000e-01 3.53198623e-01] [5.00000000e-01 6.29967370e-01 6.46801377e-01] [5.00000000e-01 3.70032630e-01 6.46801377e-01] [1.29967370e-01 8.68271083e-33 1.46801377e-01] [8.70032630e-01 3.06560624e-33 1.46801377e-01] [6.07834078e-34 3.80406048e-01 5.22813405e-01] [0.00000000e+00 6.19593952e-01 5.22813405e-01] [1.19593952e-01 5.00000000e-01 2.28134053e-02] [8.80406048e-01 5.00000000e-01 2.28134053e-02] [5.00000000e-01 8.80406048e-01 9.77186595e-01] [5.00000000e-01 1.19593952e-01 9.77186595e-01] [3.80406048e-01 0.00000000e+00 4.77186595e-01] [6.19593952e-01 2.74190868e-33 4.77186595e-01] [0.00000000e+00 2.42226902e-01 6.02941173e-01] [0.00000000e+00 7.57773098e-01 6.02941173e-01] [2.57773098e-01 5.00000000e-01 1.02941173e-01] [7.42226902e-01 5.00000000e-01 1.02941173e-01] [5.00000000e-01 7.42226902e-01 8.97058827e-01] [5.00000000e-01 2.57773098e-01 8.97058827e-01] [2.42226902e-01 0.00000000e+00 3.97058827e-01] [7.57773098e-01 6.39778693e-33 3.97058827e-01] [8.57688897e-33 3.82650511e-01 6.79572969e-01] [4.05686027e-33 6.17349489e-01 6.79572969e-01] [1.17349489e-01 5.00000000e-01 1.79572969e-01] [8.82650511e-01 5.00000000e-01 1.79572969e-01] [5.00000000e-01 8.82650511e-01 8.20427031e-01] [5.00000000e-01 1.17349489e-01 8.20427031e-01] [3.82650511e-01 2.36108803e-33 3.20427031e-01] [6.17349489e-01 0.00000000e+00 3.20427031e-01] [1.83813105e-01 3.14904702e-01 4.71281018e-01] [8.16186895e-01 6.85095298e-01 4.71281018e-01] [1.85095298e-01 6.83813105e-01 9.71281018e-01] [8.14904702e-01 3.16186895e-01 9.71281018e-01] [3.16186895e-01 8.14904702e-01 2.87189819e-02] [6.83813105e-01 1.85095298e-01 2.87189819e-02] [3.14904702e-01 1.83813105e-01 5.28718982e-01] [6.85095298e-01 8.16186895e-01 5.28718982e-01] [3.16186895e-01 1.85095298e-01 2.87189819e-02] [6.83813105e-01 8.14904702e-01 2.87189819e-02] [3.14904702e-01 8.16186895e-01 5.28718982e-01] [6.85095298e-01 1.83813105e-01 5.28718982e-01] [1.83813105e-01 6.85095298e-01 4.71281018e-01] [8.16186895e-01 3.14904702e-01 4.71281018e-01] [1.85095298e-01 3.16186895e-01 9.71281018e-01] [8.14904702e-01 6.83813105e-01 9.71281018e-01] [2.01934039e-01 1.21846729e-01 6.09411617e-01] [7.98065961e-01 8.78153271e-01 6.09411617e-01] [3.78153271e-01 7.01934039e-01 1.09411617e-01] [6.21846729e-01 2.98065961e-01 1.09411617e-01] [2.98065961e-01 6.21846729e-01 8.90588383e-01] [7.01934039e-01 3.78153271e-01 8.90588383e-01] [1.21846729e-01 2.01934039e-01 3.90588383e-01] [8.78153271e-01 7.98065961e-01 3.90588383e-01] [2.98065961e-01 3.78153271e-01 8.90588383e-01] [7.01934039e-01 6.21846729e-01 8.90588383e-01] [1.21846729e-01 7.98065961e-01 3.90588383e-01] [8.78153271e-01 2.01934039e-01 3.90588383e-01] [2.01934039e-01 8.78153271e-01 6.09411617e-01] [7.98065961e-01 1.21846729e-01 6.09411617e-01] [3.78153271e-01 2.98065961e-01 1.09411617e-01] [6.21846729e-01 7.01934039e-01 1.09411617e-01] [3.22872183e-01 2.35450297e-01 6.80435088e-01] [6.77127817e-01 7.64549703e-01 6.80435088e-01] [2.64549703e-01 8.22872183e-01 1.80435088e-01] [7.35450297e-01 1.77127817e-01 1.80435088e-01] [1.77127817e-01 7.35450297e-01 8.19564912e-01] [8.22872183e-01 2.64549703e-01 8.19564912e-01] [2.35450297e-01 3.22872183e-01 3.19564912e-01] [7.64549703e-01 6.77127817e-01 3.19564912e-01] [1.77127817e-01 2.64549703e-01 8.19564912e-01] [8.22872183e-01 7.35450297e-01 8.19564912e-01] [2.35450297e-01 6.77127817e-01 3.19564912e-01] [7.64549703e-01 3.22872183e-01 3.19564912e-01] [3.22872183e-01 7.64549703e-01 6.80435088e-01] [6.77127817e-01 2.35450297e-01 6.80435088e-01] [2.64549703e-01 1.77127817e-01 1.80435088e-01] [7.35450297e-01 8.22872183e-01 1.80435088e-01] [1.89510042e-01 3.81486830e-01 7.33276454e-01] [8.10489958e-01 6.18513170e-01 7.33276454e-01] [1.18513170e-01 6.89510042e-01 2.33276454e-01] [8.81486830e-01 3.10489958e-01 2.33276454e-01] [3.10489958e-01 8.81486830e-01 7.66723546e-01] [6.89510042e-01 1.18513170e-01 7.66723546e-01] [3.81486830e-01 1.89510042e-01 2.66723546e-01] [6.18513170e-01 8.10489958e-01 2.66723546e-01] [3.10489958e-01 1.18513170e-01 7.66723546e-01] [6.89510042e-01 8.81486830e-01 7.66723546e-01] [3.81486830e-01 8.10489958e-01 2.66723546e-01] [6.18513170e-01 1.89510042e-01 2.66723546e-01] [1.89510042e-01 6.18513170e-01 7.33276454e-01] [8.10489958e-01 3.81486830e-01 7.33276454e-01] [1.18513170e-01 3.10489958e-01 2.33276454e-01] [8.81486830e-01 6.89510042e-01 2.33276454e-01]] cellpar = Cell([[10.114629768526827, -2.7774366982978175e-38, 5.7419712442828036e-39], [-6.81455001838489e-37, 10.114629768526829, 4.407698029010318e-18], [6.0349070380434065e-37, 1.0548034237163862e-17, 24.311534099609993]]) forces = [[ 7.79202734e-32 2.49344875e-31 3.59595352e-30] [ 8.92631668e-68 1.56017472e-48 3.59595352e-30] [ 1.24672437e-30 -4.35457030e-10 -1.92526336e-09] [ 9.97379499e-31 4.35457030e-10 -1.92526336e-09] [ 4.35457030e-10 -8.33318377e-28 -1.92526336e-09] [-4.35457030e-10 -8.34315757e-28 -1.92526336e-09] [ 7.71293821e-47 -4.35457030e-10 1.92526336e-09] [ 1.84531125e-47 4.35457030e-10 1.92526336e-09] [-4.35457030e-10 8.32819688e-28 1.92526336e-09] [ 4.35457030e-10 8.34814447e-28 1.92526336e-09] [-7.48034625e-31 2.20914841e-09 5.54233339e-11] [ 4.98689750e-31 -2.20914841e-09 5.54233339e-11] [-2.20914841e-09 2.40464967e-29 5.54233339e-11] [ 2.20914841e-09 2.40464967e-29 5.54233339e-11] [-2.49344875e-31 2.20914841e-09 -5.54233339e-11] [-1.24672437e-30 -2.20914841e-09 -5.54233339e-11] [ 2.20914841e-09 -2.40464967e-29 -5.54233339e-11] [-2.20914841e-09 -2.45451864e-29 -5.54233339e-11] [ 1.24672437e-31 -6.20645615e-09 2.42062595e-09] [ 6.23362187e-32 6.20645615e-09 2.42062595e-09] [ 6.20645615e-09 1.04973719e-27 2.42062595e-09] [-6.20645615e-09 1.05023588e-27 2.42062595e-09] [ 3.58061084e-46 -6.20645615e-09 -2.42062595e-09] [-4.78236573e-46 6.20645615e-09 -2.42062595e-09] [-6.20645615e-09 -1.05029821e-27 -2.42062595e-09] [ 6.20645615e-09 -1.05014542e-27 -2.42062595e-09] [-9.97379499e-31 1.89401374e-09 -1.91616780e-09] [-9.97379499e-31 -1.89401374e-09 -1.91616780e-09] [-1.89401374e-09 -8.31600613e-28 -1.91616780e-09] [ 1.89401374e-09 -8.31740870e-28 -1.91616780e-09] [-8.00403051e-47 1.89401374e-09 1.91616780e-09] [ 4.98689750e-31 -1.89401374e-09 1.91616780e-09] [ 1.89401374e-09 8.32114887e-28 1.91616780e-09] [-1.89401374e-09 8.32364232e-28 1.91616780e-09] [-2.49344875e-31 -6.52843082e-10 -2.37288047e-09] [-2.49344875e-31 6.52843082e-10 -2.37288047e-09] [ 6.52843082e-10 -1.02952057e-27 -2.37288047e-09] [-6.52843082e-10 -1.02952057e-27 -2.37288047e-09] [-9.97379499e-31 -6.52843082e-10 2.37288047e-09] [ 9.97379499e-31 6.52843082e-10 2.37288047e-09] [-6.52843082e-10 1.02958290e-27 2.37288047e-09] [ 6.52843082e-10 1.02939590e-27 2.37288047e-09] [ 1.50473206e-09 -4.70321756e-10 1.40439918e-09] [-1.50473206e-09 4.70321756e-10 1.40439918e-09] [ 4.70321756e-10 1.50473206e-09 1.40439918e-09] [-4.70321756e-10 -1.50473206e-09 1.40439918e-09] [-1.50473206e-09 -4.70321756e-10 -1.40439918e-09] [ 1.50473206e-09 4.70321756e-10 -1.40439918e-09] [-4.70321756e-10 1.50473206e-09 -1.40439918e-09] [ 4.70321756e-10 -1.50473206e-09 -1.40439918e-09] [-1.50473206e-09 4.70321756e-10 -1.40439918e-09] [ 1.50473206e-09 -4.70321756e-10 -1.40439918e-09] [-4.70321756e-10 -1.50473206e-09 -1.40439918e-09] [ 4.70321756e-10 1.50473206e-09 -1.40439918e-09] [ 1.50473206e-09 4.70321756e-10 1.40439918e-09] [-1.50473206e-09 -4.70321756e-10 1.40439918e-09] [ 4.70321756e-10 -1.50473206e-09 1.40439918e-09] [-4.70321756e-10 1.50473206e-09 1.40439918e-09] [-1.25352263e-09 5.27442232e-10 3.18425037e-10] [ 1.25352263e-09 -5.27442232e-10 3.18425037e-10] [-5.27442232e-10 -1.25352263e-09 3.18425037e-10] [ 5.27442232e-10 1.25352263e-09 3.18425037e-10] [ 1.25352263e-09 5.27442232e-10 -3.18425037e-10] [-1.25352263e-09 -5.27442232e-10 -3.18425037e-10] [ 5.27442232e-10 -1.25352263e-09 -3.18425037e-10] [-5.27442232e-10 1.25352263e-09 -3.18425037e-10] [ 1.25352263e-09 -5.27442232e-10 -3.18425037e-10] [-1.25352263e-09 5.27442232e-10 -3.18425037e-10] [ 5.27442232e-10 1.25352263e-09 -3.18425037e-10] [-5.27442232e-10 -1.25352263e-09 -3.18425037e-10] [-1.25352263e-09 -5.27442232e-10 3.18425037e-10] [ 1.25352263e-09 5.27442232e-10 3.18425037e-10] [-5.27442232e-10 1.25352263e-09 3.18425037e-10] [ 5.27442232e-10 -1.25352263e-09 3.18425037e-10] [ 2.35277344e-09 -7.78939725e-12 3.59789429e-10] [-2.35277344e-09 7.78939725e-12 3.59789429e-10] [ 7.78939725e-12 2.35277344e-09 3.59789429e-10] [-7.78939725e-12 -2.35277344e-09 3.59789429e-10] [-2.35277344e-09 -7.78939725e-12 -3.59789429e-10] [ 2.35277344e-09 7.78939725e-12 -3.59789429e-10] [-7.78939725e-12 2.35277344e-09 -3.59789429e-10] [ 7.78939725e-12 -2.35277344e-09 -3.59789429e-10] [-2.35277344e-09 7.78939725e-12 -3.59789429e-10] [ 2.35277344e-09 -7.78939725e-12 -3.59789429e-10] [-7.78939725e-12 -2.35277344e-09 -3.59789429e-10] [ 7.78939725e-12 2.35277344e-09 -3.59789429e-10] [ 2.35277344e-09 7.78939725e-12 3.59789429e-10] [-2.35277344e-09 -7.78939725e-12 3.59789429e-10] [ 7.78939725e-12 -2.35277344e-09 3.59789429e-10] [-7.78939725e-12 2.35277344e-09 3.59789429e-10] [ 1.48508310e-09 -1.47817315e-09 2.94390897e-09] [-1.48508310e-09 1.47817315e-09 2.94390897e-09] [ 1.47817315e-09 1.48508310e-09 2.94390897e-09] [-1.47817315e-09 -1.48508310e-09 2.94390897e-09] [-1.48508310e-09 -1.47817315e-09 -2.94390897e-09] [ 1.48508310e-09 1.47817315e-09 -2.94390897e-09] [-1.47817315e-09 1.48508310e-09 -2.94390897e-09] [ 1.47817315e-09 -1.48508310e-09 -2.94390897e-09] [-1.48508310e-09 1.47817315e-09 -2.94390897e-09] [ 1.48508310e-09 -1.47817315e-09 -2.94390897e-09] [-1.47817315e-09 -1.48508310e-09 -2.94390897e-09] [ 1.47817315e-09 1.48508310e-09 -2.94390897e-09] [ 1.48508310e-09 1.47817315e-09 2.94390897e-09] [-1.48508310e-09 -1.47817315e-09 2.94390897e-09] [ 1.47817315e-09 -1.48508310e-09 2.94390897e-09] [-1.47817315e-09 1.48508310e-09 2.94390897e-09]] stress = [1.49559815e-12 1.49559815e-12 1.61983111e-11 7.73864565e-27 1.60401374e-33 7.49865257e-49] energy per atom = -4.385821740990533 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0