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 16:37:07 -463.453835 0.682064 BFGS: 1 16:37:07 -463.669420 0.587002 BFGS: 2 16:37:08 -464.308210 0.348048 BFGS: 3 16:37:08 -464.303957 1.384912 BFGS: 4 16:37:08 -464.514569 0.406954 BFGS: 5 16:37:08 -464.665068 0.371319 BFGS: 6 16:37:08 -464.734690 0.366165 BFGS: 7 16:37:08 -464.783334 0.151328 BFGS: 8 16:37:08 -464.810389 0.146374 BFGS: 9 16:37:09 -464.829814 0.159219 BFGS: 10 16:37:09 -464.840405 0.097688 BFGS: 11 16:37:09 -464.845734 0.093163 BFGS: 12 16:37:09 -464.849045 0.095846 BFGS: 13 16:37:09 -464.851815 0.095743 BFGS: 14 16:37:10 -464.853848 0.092787 BFGS: 15 16:37:10 -464.855512 0.088644 BFGS: 16 16:37:10 -464.857098 0.084700 BFGS: 17 16:37:10 -464.858678 0.082029 BFGS: 18 16:37:11 -464.860278 0.080909 BFGS: 19 16:37:11 -464.862175 0.080337 BFGS: 20 16:37:11 -464.864843 0.078602 BFGS: 21 16:37:12 -464.868640 0.077549 BFGS: 22 16:37:12 -464.873265 0.078380 BFGS: 23 16:37:13 -464.877612 0.071722 BFGS: 24 16:37:13 -464.880697 0.061209 BFGS: 25 16:37:13 -464.882554 0.043823 BFGS: 26 16:37:14 -464.883807 0.036477 BFGS: 27 16:37:14 -464.884994 0.035484 BFGS: 28 16:37:14 -464.886420 0.041145 BFGS: 29 16:37:14 -464.888060 0.047589 BFGS: 30 16:37:15 -464.889498 0.043959 BFGS: 31 16:37:15 -464.890392 0.043409 BFGS: 32 16:37:15 -464.890888 0.043976 BFGS: 33 16:37:15 -464.891252 0.043126 BFGS: 34 16:37:16 -464.891571 0.041499 BFGS: 35 16:37:16 -464.891838 0.039992 BFGS: 36 16:37:16 -464.892055 0.039268 BFGS: 37 16:37:16 -464.892237 0.039387 BFGS: 38 16:37:17 -464.892397 0.039923 BFGS: 39 16:37:17 -464.892551 0.040251 BFGS: 40 16:37:17 -464.892727 0.039801 BFGS: 41 16:37:17 -464.892949 0.038011 BFGS: 42 16:37:18 -464.893217 0.034641 BFGS: 43 16:37:18 -464.893527 0.030082 BFGS: 44 16:37:18 -464.893919 0.024677 BFGS: 45 16:37:18 -464.894484 0.022606 BFGS: 46 16:37:18 -464.895284 0.031472 BFGS: 47 16:37:19 -464.896159 0.031127 BFGS: 48 16:37:19 -464.896745 0.016725 BFGS: 49 16:37:19 -464.896963 0.009024 BFGS: 50 16:37:20 -464.897021 0.004795 BFGS: 51 16:37:20 -464.897043 0.003790 BFGS: 52 16:37:20 -464.897057 0.003442 BFGS: 53 16:37:20 -464.897070 0.003197 BFGS: 54 16:37:20 -464.897084 0.004338 BFGS: 55 16:37:21 -464.897096 0.003494 BFGS: 56 16:37:21 -464.897101 0.001329 BFGS: 57 16:37:21 -464.897102 0.001108 BFGS: 58 16:37:21 -464.897103 0.000938 BFGS: 59 16:37:21 -464.897103 0.000609 BFGS: 60 16:37:21 -464.897104 0.000686 BFGS: 61 16:37:22 -464.897104 0.000757 BFGS: 62 16:37:22 -464.897104 0.000605 BFGS: 63 16:37:22 -464.897104 0.000312 BFGS: 64 16:37:22 -464.897105 0.000189 BFGS: 65 16:37:22 -464.897105 0.000131 BFGS: 66 16:37:22 -464.897105 0.000077 BFGS: 67 16:37:23 -464.897105 0.000032 BFGS: 68 16:37:23 -464.897105 0.000020 BFGS: 69 16:37:23 -464.897105 0.000009 BFGS: 70 16:37:23 -464.897105 0.000004 BFGS: 71 16:37:23 -464.897105 0.000001 BFGS: 72 16:37:23 -464.897105 0.000001 BFGS: 73 16:37:24 -464.897105 0.000001 BFGS: 74 16:37:24 -464.897105 0.000000 BFGS: 75 16:37:24 -464.897105 0.000000 BFGS: 76 16:37:24 -464.897105 0.000000 BFGS: 77 16:37:25 -464.897105 0.000000 BFGS: 78 16:37:25 -464.897105 0.000000 BFGS: 79 16:37:25 -464.897105 0.000000 Minimization converged after 79 steps. Maximum force component: 6.206466010398593e-09 eV/Angstrom Maximum stress component: 1.6198407307715616e-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 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.72241646e-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 0.00000000e+00 5.31758475e-02] [2.67879833e-33 1.29967370e-01 8.53198623e-01] [1.65608639e-33 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 0.00000000e+00 1.46801377e-01] [8.70032630e-01 2.47533423e-33 1.46801377e-01] [1.49031909e-32 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 6.20737660e-33 4.77186595e-01] [6.19593952e-01 3.96053477e-33 4.77186595e-01] [0.00000000e+00 2.42226902e-01 6.02941173e-01] [3.77259809e-33 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 7.61641301e-34 3.97058827e-01] [3.54821418e-33 3.82650511e-01 6.79572969e-01] [0.00000000e+00 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 4.41751955e-33 3.20427031e-01] [6.17349489e-01 1.02059934e-32 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([[10.114629768526829, -4.357859568977956e-37, 1.4280937156871871e-39], [-2.9825595157632796e-37, 10.114629768526827, 2.3629274130557034e-18], [1.5082359987673068e-37, 5.654899835749098e-18, 24.311534099609993]]) forces = [[-1.49606925e-30 4.98689750e-31 1.16501316e-49] [-9.97379499e-31 2.99213850e-30 6.99007897e-49] [-4.98689750e-31 -4.35444837e-10 -1.92527823e-09] [ 4.98689750e-31 4.35444837e-10 -1.92527823e-09] [ 4.35444837e-10 -4.48383672e-28 -1.92527823e-09] [-4.35444837e-10 -4.48508345e-28 -1.92527823e-09] [-9.97379499e-31 -4.35444837e-10 1.92527823e-09] [-9.97379499e-31 4.35444837e-10 1.92527823e-09] [-4.35444837e-10 4.47822646e-28 1.92527823e-09] [ 4.35444837e-10 4.47822646e-28 1.92527823e-09] [-6.47985806e-47 2.20914831e-09 5.54268246e-11] [ 6.54862931e-47 -2.20914831e-09 5.54268246e-11] [-2.20914831e-09 9.90022527e-30 5.54268246e-11] [ 2.20914831e-09 1.08976048e-29 5.54268246e-11] [-6.54862931e-47 2.20914831e-09 -5.54268246e-11] [ 6.47985806e-47 -2.20914831e-09 -5.54268246e-11] [ 2.20914831e-09 -1.28923638e-29 -5.54268246e-11] [-2.20914831e-09 -1.38897433e-29 -5.54268246e-11] [ 2.49344875e-30 -6.20646601e-09 2.42068727e-09] [-1.67996231e-46 6.20646601e-09 2.42068727e-09] [ 6.20646601e-09 5.63055544e-28 2.42068727e-09] [-6.20646601e-09 5.63055544e-28 2.42068727e-09] [ 1.67996231e-46 -6.20646601e-09 -2.42068727e-09] [ 1.99475900e-30 6.20646601e-09 -2.42068727e-09] [-6.20646601e-09 -5.63554233e-28 -2.42068727e-09] [ 6.20646601e-09 -5.62058164e-28 -2.42068727e-09] [-6.77378498e-47 1.89402765e-09 -1.91617746e-09] [-4.98689750e-31 -1.89402765e-09 -1.91617746e-09] [-1.89402765e-09 -4.45705793e-28 -1.91617746e-09] [ 1.89402765e-09 -4.46204482e-28 -1.91617746e-09] [-9.97379499e-31 1.89402765e-09 1.91617746e-09] [ 4.98689750e-31 -1.89402765e-09 1.91617746e-09] [ 1.89402765e-09 4.45705793e-28 1.91617746e-09] [-1.89402765e-09 4.45207103e-28 1.91617746e-09] [ 9.97379499e-31 -6.52840448e-10 -2.37292145e-09] [ 9.97379499e-31 6.52840448e-10 -2.37292145e-09] [ 6.52840448e-10 -5.52942520e-28 -2.37292145e-09] [-6.52840448e-10 -5.53939900e-28 -2.37292145e-09] [ 3.39717860e-47 -6.52840448e-10 2.37292145e-09] [-4.52958350e-48 6.52840448e-10 2.37292145e-09] [-6.52840448e-10 5.51945141e-28 2.37292145e-09] [ 6.52840448e-10 5.51945141e-28 2.37292145e-09] [ 1.50473752e-09 -4.70316425e-10 1.40435131e-09] [-1.50473752e-09 4.70316425e-10 1.40435131e-09] [ 4.70316425e-10 1.50473752e-09 1.40435131e-09] [-4.70316425e-10 -1.50473752e-09 1.40435131e-09] [-1.50473752e-09 -4.70316425e-10 -1.40435131e-09] [ 1.50473752e-09 4.70316425e-10 -1.40435131e-09] [-4.70316425e-10 1.50473752e-09 -1.40435131e-09] [ 4.70316425e-10 -1.50473752e-09 -1.40435131e-09] [-1.50473752e-09 4.70316425e-10 -1.40435131e-09] [ 1.50473752e-09 -4.70316425e-10 -1.40435131e-09] [-4.70316425e-10 -1.50473752e-09 -1.40435131e-09] [ 4.70316425e-10 1.50473752e-09 -1.40435131e-09] [ 1.50473752e-09 4.70316425e-10 1.40435131e-09] [-1.50473752e-09 -4.70316425e-10 1.40435131e-09] [ 4.70316425e-10 -1.50473752e-09 1.40435131e-09] [-4.70316425e-10 1.50473752e-09 1.40435131e-09] [-1.25352833e-09 5.27442976e-10 3.18413143e-10] [ 1.25352833e-09 -5.27442976e-10 3.18413143e-10] [-5.27442976e-10 -1.25352833e-09 3.18413143e-10] [ 5.27442976e-10 1.25352833e-09 3.18413143e-10] [ 1.25352833e-09 5.27442976e-10 -3.18413143e-10] [-1.25352833e-09 -5.27442976e-10 -3.18413143e-10] [ 5.27442976e-10 -1.25352833e-09 -3.18413143e-10] [-5.27442976e-10 1.25352833e-09 -3.18413143e-10] [ 1.25352833e-09 -5.27442976e-10 -3.18413143e-10] [-1.25352833e-09 5.27442976e-10 -3.18413143e-10] [ 5.27442976e-10 1.25352833e-09 -3.18413143e-10] [-5.27442976e-10 -1.25352833e-09 -3.18413143e-10] [-1.25352833e-09 -5.27442976e-10 3.18413143e-10] [ 1.25352833e-09 5.27442976e-10 3.18413143e-10] [-5.27442976e-10 1.25352833e-09 3.18413143e-10] [ 5.27442976e-10 -1.25352833e-09 3.18413143e-10] [ 2.35278498e-09 -7.80239338e-12 3.59804468e-10] [-2.35278498e-09 7.80239338e-12 3.59804468e-10] [ 7.80239338e-12 2.35278498e-09 3.59804468e-10] [-7.80239338e-12 -2.35278498e-09 3.59804468e-10] [-2.35278498e-09 -7.80239338e-12 -3.59804468e-10] [ 2.35278498e-09 7.80239338e-12 -3.59804468e-10] [-7.80239338e-12 2.35278498e-09 -3.59804468e-10] [ 7.80239338e-12 -2.35278498e-09 -3.59804468e-10] [-2.35278498e-09 7.80239338e-12 -3.59804468e-10] [ 2.35278498e-09 -7.80239338e-12 -3.59804468e-10] [-7.80239338e-12 -2.35278498e-09 -3.59804468e-10] [ 7.80239338e-12 2.35278498e-09 -3.59804468e-10] [ 2.35278498e-09 7.80239338e-12 3.59804468e-10] [-2.35278498e-09 -7.80239338e-12 3.59804468e-10] [ 7.80239338e-12 -2.35278498e-09 3.59804468e-10] [-7.80239338e-12 2.35278498e-09 3.59804468e-10] [ 1.48511539e-09 -1.47822643e-09 2.94396635e-09] [-1.48511539e-09 1.47822643e-09 2.94396635e-09] [ 1.47822643e-09 1.48511539e-09 2.94396635e-09] [-1.47822643e-09 -1.48511539e-09 2.94396635e-09] [-1.48511539e-09 -1.47822643e-09 -2.94396635e-09] [ 1.48511539e-09 1.47822643e-09 -2.94396635e-09] [-1.47822643e-09 1.48511539e-09 -2.94396635e-09] [ 1.47822643e-09 -1.48511539e-09 -2.94396635e-09] [-1.48511539e-09 1.47822643e-09 -2.94396635e-09] [ 1.48511539e-09 -1.47822643e-09 -2.94396635e-09] [-1.47822643e-09 -1.48511539e-09 -2.94396635e-09] [ 1.47822643e-09 1.48511539e-09 -2.94396635e-09] [ 1.48511539e-09 1.47822643e-09 2.94396635e-09] [-1.48511539e-09 -1.47822643e-09 2.94396635e-09] [ 1.47822643e-09 -1.48511539e-09 2.94396635e-09] [-1.47822643e-09 1.48511539e-09 2.94396635e-09]] stress = [1.49571814e-12 1.49571814e-12 1.61984073e-11 2.52421382e-27 5.71290093e-49 9.49299242e-65] energy per atom = -4.385821740990536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0