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_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== 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 17:25:43 -464.995102 9.5334 BFGS: 1 17:25:44 -467.516743 1.0642 BFGS: 2 17:25:44 -467.691096 0.5039 BFGS: 3 17:25:44 -467.884730 0.3843 BFGS: 4 17:25:44 -467.975978 0.3990 BFGS: 5 17:25:44 -468.064540 0.4004 BFGS: 6 17:25:44 -468.160413 0.3640 BFGS: 7 17:25:44 -468.203491 0.7285 BFGS: 8 17:25:44 -468.233469 0.3166 BFGS: 9 17:25:44 -468.268444 0.2238 BFGS: 10 17:25:44 -468.285049 0.3117 BFGS: 11 17:25:45 -468.302076 0.2111 BFGS: 12 17:25:45 -468.309524 0.2154 BFGS: 13 17:25:45 -468.319142 0.2202 BFGS: 14 17:25:45 -468.330619 0.2729 BFGS: 15 17:25:45 -468.344364 0.2551 BFGS: 16 17:25:46 -468.357802 0.1931 BFGS: 17 17:25:46 -468.372172 0.1727 BFGS: 18 17:25:46 -468.386727 0.2368 BFGS: 19 17:25:47 -468.401175 0.2795 BFGS: 20 17:25:47 -468.414771 0.2551 BFGS: 21 17:25:47 -468.426868 0.1854 BFGS: 22 17:25:47 -468.437249 0.1137 BFGS: 23 17:25:48 -468.446321 0.1156 BFGS: 24 17:25:48 -468.455002 0.1188 BFGS: 25 17:25:48 -468.464209 0.1591 BFGS: 26 17:25:48 -468.474346 0.1850 BFGS: 27 17:25:48 -468.485223 0.1743 BFGS: 28 17:25:49 -468.496240 0.1310 BFGS: 29 17:25:49 -468.506611 0.1219 BFGS: 30 17:25:49 -468.515590 0.1306 BFGS: 31 17:25:49 -468.521367 0.1337 BFGS: 32 17:25:49 -468.526423 0.1331 BFGS: 33 17:25:50 -468.530736 0.1305 BFGS: 34 17:25:50 -468.535377 0.1275 BFGS: 35 17:25:50 -468.541121 0.1255 BFGS: 36 17:25:50 -468.547237 0.1255 BFGS: 37 17:25:51 -468.551851 0.1274 BFGS: 38 17:25:51 -468.554320 0.1288 BFGS: 39 17:25:52 -468.555680 0.1288 BFGS: 40 17:25:52 -468.556871 0.1275 BFGS: 41 17:25:52 -468.558373 0.1248 BFGS: 42 17:25:53 -468.560609 0.1205 BFGS: 43 17:25:53 -468.564066 0.1143 BFGS: 44 17:25:53 -468.567584 0.1090 BFGS: 45 17:25:54 -468.571281 0.1044 BFGS: 46 17:25:54 -468.574981 0.1000 BFGS: 47 17:25:55 -468.578527 0.0954 BFGS: 48 17:25:55 -468.581866 0.0905 BFGS: 49 17:25:56 -468.585023 0.0852 BFGS: 50 17:25:56 -468.588057 0.0795 BFGS: 51 17:25:56 -468.591023 0.0733 BFGS: 52 17:25:57 -468.593951 0.0712 BFGS: 53 17:25:57 -468.596846 0.0759 BFGS: 54 17:25:57 -468.599692 0.0775 BFGS: 55 17:25:58 -468.602456 0.0760 BFGS: 56 17:25:58 -468.605087 0.0712 BFGS: 57 17:25:58 -468.607526 0.0628 BFGS: 58 17:25:58 -468.609706 0.0502 BFGS: 59 17:25:58 -468.611567 0.0317 BFGS: 60 17:25:58 -468.612892 0.0302 BFGS: 61 17:25:58 -468.614001 0.0306 BFGS: 62 17:25:59 -468.615376 0.0261 BFGS: 63 17:25:59 -468.616164 0.0268 BFGS: 64 17:25:59 -468.616684 0.0176 BFGS: 65 17:25:59 -468.616995 0.0089 BFGS: 66 17:25:59 -468.617150 0.0100 BFGS: 67 17:26:00 -468.617202 0.0072 BFGS: 68 17:26:00 -468.617225 0.0036 BFGS: 69 17:26:01 -468.617238 0.0018 BFGS: 70 17:26:01 -468.617242 0.0013 BFGS: 71 17:26:01 -468.617244 0.0010 BFGS: 72 17:26:02 -468.617245 0.0007 BFGS: 73 17:26:02 -468.617246 0.0006 BFGS: 74 17:26:02 -468.617247 0.0008 BFGS: 75 17:26:02 -468.617248 0.0006 BFGS: 76 17:26:03 -468.617248 0.0002 BFGS: 77 17:26:03 -468.617248 0.0001 BFGS: 78 17:26:03 -468.617248 0.0000 BFGS: 79 17:26:04 -468.617248 0.0000 BFGS: 80 17:26:04 -468.617248 0.0000 BFGS: 81 17:26:04 -468.617248 0.0000 BFGS: 82 17:26:04 -468.617248 0.0000 BFGS: 83 17:26:05 -468.617248 0.0000 BFGS: 84 17:26:05 -468.617248 0.0000 BFGS: 85 17:26:05 -468.617248 0.0000 BFGS: 86 17:26:05 -468.617248 0.0000 BFGS: 87 17:26:06 -468.617248 0.0000 BFGS: 88 17:26:06 -468.617248 0.0000 BFGS: 89 17:26:06 -468.617248 0.0000 BFGS: 90 17:26:07 -468.617248 0.0000 BFGS: 91 17:26:07 -468.617248 0.0000 BFGS: 92 17:26:07 -468.617248 0.0000 BFGS: 93 17:26:07 -468.617248 0.0000 Minimization converged after 93 steps. Maximum force component: 7.306378961915998e-09 eV/Angstrom Maximum stress component: 3.095818743191424e-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 = [[5.10173055e-33 1.81496328e-35 1.00118301e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89477698e-01 9.45964464e-01] [3.95773840e-33 8.10522302e-01 9.45964464e-01] [3.10522302e-01 5.00000000e-01 4.45964464e-01] [6.89477698e-01 5.00000000e-01 4.45964464e-01] [5.00000000e-01 6.89477698e-01 5.54035536e-01] [5.00000000e-01 3.10522302e-01 5.54035536e-01] [1.89477698e-01 2.73082211e-33 5.40355363e-02] [8.10522302e-01 0.00000000e+00 5.40355363e-02] [3.65595648e-33 1.24783208e-01 8.52968394e-01] [0.00000000e+00 8.75216792e-01 8.52968394e-01] [3.75216792e-01 5.00000000e-01 3.52968394e-01] [6.24783208e-01 5.00000000e-01 3.52968394e-01] [5.00000000e-01 6.24783208e-01 6.47031606e-01] [5.00000000e-01 3.75216792e-01 6.47031606e-01] [1.24783208e-01 2.15199350e-33 1.47031606e-01] [8.75216792e-01 7.52357104e-33 1.47031606e-01] [0.00000000e+00 3.80565152e-01 5.23800263e-01] [0.00000000e+00 6.19434848e-01 5.23800263e-01] [1.19434848e-01 5.00000000e-01 2.38002626e-02] [8.80565152e-01 5.00000000e-01 2.38002626e-02] [5.00000000e-01 8.80565152e-01 9.76199737e-01] [5.00000000e-01 1.19434848e-01 9.76199737e-01] [3.80565152e-01 2.82929503e-33 4.76199737e-01] [6.19434848e-01 1.29215681e-33 4.76199737e-01] [0.00000000e+00 2.43190061e-01 6.03418866e-01] [2.05752567e-33 7.56809939e-01 6.03418866e-01] [2.56809939e-01 5.00000000e-01 1.03418866e-01] [7.43190061e-01 5.00000000e-01 1.03418866e-01] [5.00000000e-01 7.43190061e-01 8.96581134e-01] [5.00000000e-01 2.56809939e-01 8.96581134e-01] [2.43190061e-01 6.37432004e-33 3.96581134e-01] [7.56809939e-01 2.67077765e-33 3.96581134e-01] [1.02656039e-32 3.80492305e-01 6.79655337e-01] [0.00000000e+00 6.19507695e-01 6.79655337e-01] [1.19507695e-01 5.00000000e-01 1.79655337e-01] [8.80492305e-01 5.00000000e-01 1.79655337e-01] [5.00000000e-01 8.80492305e-01 8.20344663e-01] [5.00000000e-01 1.19507695e-01 8.20344663e-01] [3.80492305e-01 0.00000000e+00 3.20344663e-01] [6.19507695e-01 0.00000000e+00 3.20344663e-01] [1.83526504e-01 3.14792866e-01 4.71203789e-01] [8.16473496e-01 6.85207134e-01 4.71203789e-01] [1.85207134e-01 6.83526504e-01 9.71203789e-01] [8.14792866e-01 3.16473496e-01 9.71203789e-01] [3.16473496e-01 8.14792866e-01 2.87962108e-02] [6.83526504e-01 1.85207134e-01 2.87962108e-02] [3.14792866e-01 1.83526504e-01 5.28796211e-01] [6.85207134e-01 8.16473496e-01 5.28796211e-01] [3.16473496e-01 1.85207134e-01 2.87962108e-02] [6.83526504e-01 8.14792866e-01 2.87962108e-02] [3.14792866e-01 8.16473496e-01 5.28796211e-01] [6.85207134e-01 1.83526504e-01 5.28796211e-01] [1.83526504e-01 6.85207134e-01 4.71203789e-01] [8.16473496e-01 3.14792866e-01 4.71203789e-01] [1.85207134e-01 3.16473496e-01 9.71203789e-01] [8.14792866e-01 6.83526504e-01 9.71203789e-01] [2.02865486e-01 1.20574135e-01 6.09452656e-01] [7.97134514e-01 8.79425865e-01 6.09452656e-01] [3.79425865e-01 7.02865486e-01 1.09452656e-01] [6.20574135e-01 2.97134514e-01 1.09452656e-01] [2.97134514e-01 6.20574135e-01 8.90547344e-01] [7.02865486e-01 3.79425865e-01 8.90547344e-01] [1.20574135e-01 2.02865486e-01 3.90547344e-01] [8.79425865e-01 7.97134514e-01 3.90547344e-01] [2.97134514e-01 3.79425865e-01 8.90547344e-01] [7.02865486e-01 6.20574135e-01 8.90547344e-01] [1.20574135e-01 7.97134514e-01 3.90547344e-01] [8.79425865e-01 2.02865486e-01 3.90547344e-01] [2.02865486e-01 8.79425865e-01 6.09452656e-01] [7.97134514e-01 1.20574135e-01 6.09452656e-01] [3.79425865e-01 2.97134514e-01 1.09452656e-01] [6.20574135e-01 7.02865486e-01 1.09452656e-01] [3.18968536e-01 2.41568180e-01 6.79310415e-01] [6.81031464e-01 7.58431820e-01 6.79310415e-01] [2.58431820e-01 8.18968536e-01 1.79310415e-01] [7.41568180e-01 1.81031464e-01 1.79310415e-01] [1.81031464e-01 7.41568180e-01 8.20689585e-01] [8.18968536e-01 2.58431820e-01 8.20689585e-01] [2.41568180e-01 3.18968536e-01 3.20689585e-01] [7.58431820e-01 6.81031464e-01 3.20689585e-01] [1.81031464e-01 2.58431820e-01 8.20689585e-01] [8.18968536e-01 7.41568180e-01 8.20689585e-01] [2.41568180e-01 6.81031464e-01 3.20689585e-01] [7.58431820e-01 3.18968536e-01 3.20689585e-01] [3.18968536e-01 7.58431820e-01 6.79310415e-01] [6.81031464e-01 2.41568180e-01 6.79310415e-01] [2.58431820e-01 1.81031464e-01 1.79310415e-01] [7.41568180e-01 8.18968536e-01 1.79310415e-01] [1.87145898e-01 3.80854919e-01 7.37006501e-01] [8.12854102e-01 6.19145081e-01 7.37006501e-01] [1.19145081e-01 6.87145898e-01 2.37006501e-01] [8.80854919e-01 3.12854102e-01 2.37006501e-01] [3.12854102e-01 8.80854919e-01 7.62993499e-01] [6.87145898e-01 1.19145081e-01 7.62993499e-01] [3.80854919e-01 1.87145898e-01 2.62993499e-01] [6.19145081e-01 8.12854102e-01 2.62993499e-01] [3.12854102e-01 1.19145081e-01 7.62993499e-01] [6.87145898e-01 8.80854919e-01 7.62993499e-01] [3.80854919e-01 8.12854102e-01 2.62993499e-01] [6.19145081e-01 1.87145898e-01 2.62993499e-01] [1.87145898e-01 6.19145081e-01 7.37006501e-01] [8.12854102e-01 3.80854919e-01 7.37006501e-01] [1.19145081e-01 3.12854102e-01 2.37006501e-01] [8.80854919e-01 6.87145898e-01 2.37006501e-01]] cellpar = Cell([[10.023457480616406, 9.439909501079494e-37, -1.5303629163025888e-41], [-2.2963010651375216e-37, 10.023457480616422, 2.813847294515021e-19], [-4.734395608351988e-40, 6.586578079176666e-19, 24.51381405625757]]) forces = [[ 1.23548652e-31 4.94194609e-31 3.38414817e-29] [ 1.12282689e-68 -4.94194609e-31 4.83449739e-30] [ 2.47097304e-31 -7.18908171e-09 -1.10879922e-10] [ 7.41291913e-31 7.18908171e-09 -1.10879922e-10] [ 7.18908171e-09 -2.97921517e-30 -1.10879922e-10] [-7.18908171e-09 -2.97921517e-30 -1.10879922e-10] [-2.47097304e-31 -7.18908171e-09 1.10879922e-10] [-2.47097304e-31 7.18908171e-09 1.10879922e-10] [-7.18908171e-09 2.97921517e-30 1.10879922e-10] [ 7.18908171e-09 3.47340978e-30 1.10879922e-10] [ 2.47097304e-31 3.50501592e-09 8.00008083e-10] [-2.47097304e-31 -3.50501592e-09 8.00008083e-10] [-3.50501592e-09 2.27307777e-29 8.00008083e-10] [ 3.50501592e-09 2.12481939e-29 8.00008083e-10] [-8.02819099e-47 3.50501592e-09 -8.00008083e-10] [ 9.88389218e-31 -3.50501592e-09 -8.00008083e-10] [ 3.50501592e-09 -2.07539992e-29 -8.00008083e-10] [-3.50501592e-09 -2.17423885e-29 -8.00008083e-10] [-1.67513787e-46 7.30637896e-09 6.72959463e-09] [-9.88389218e-31 -7.30637896e-09 6.72959463e-09] [-7.30637896e-09 1.80816418e-28 6.72959463e-09] [ 7.30637896e-09 1.82299002e-28 6.72959463e-09] [-4.94194609e-31 7.30637896e-09 -6.72959463e-09] [-2.71807035e-30 -7.30637896e-09 -6.72959463e-09] [ 7.30637896e-09 -1.81310613e-28 -6.72959463e-09] [-7.30637896e-09 -1.80816418e-28 -6.72959463e-09] [ 2.47097304e-31 -1.87371337e-09 -4.86791121e-09] [ 3.70645957e-31 1.87371337e-09 -4.86791121e-09] [ 1.87371337e-09 -1.31783529e-28 -4.86791121e-09] [-1.87371337e-09 -1.30795139e-28 -4.86791121e-09] [ 4.94194609e-31 -1.87371337e-09 4.86791121e-09] [-4.30194228e-47 1.87371337e-09 4.86791121e-09] [-1.87371337e-09 1.30795139e-28 4.86791121e-09] [ 1.87371337e-09 1.31289334e-28 4.86791121e-09] [ 9.88389218e-31 -3.70361523e-09 3.86039218e-10] [-9.88389218e-31 3.70361523e-09 3.86039218e-10] [ 3.70361523e-09 9.87823232e-30 3.86039218e-10] [-3.70361523e-09 1.03724269e-29 3.86039218e-10] [-2.47097304e-31 -3.70361523e-09 -3.86039218e-10] [ 4.94194609e-31 3.70361523e-09 -3.86039218e-10] [-3.70361523e-09 -1.03724269e-29 -3.86039218e-10] [ 3.70361523e-09 -9.38403771e-30 -3.86039218e-10] [ 2.91504586e-09 -4.28171708e-09 1.24961038e-09] [-2.91504586e-09 4.28171708e-09 1.24961038e-09] [ 4.28171708e-09 2.91504586e-09 1.24961038e-09] [-4.28171708e-09 -2.91504586e-09 1.24961038e-09] [-2.91504586e-09 -4.28171708e-09 -1.24961038e-09] [ 2.91504586e-09 4.28171708e-09 -1.24961038e-09] [-4.28171708e-09 2.91504586e-09 -1.24961038e-09] [ 4.28171708e-09 -2.91504586e-09 -1.24961038e-09] [-2.91504586e-09 4.28171708e-09 -1.24961038e-09] [ 2.91504586e-09 -4.28171708e-09 -1.24961038e-09] [-4.28171708e-09 -2.91504586e-09 -1.24961038e-09] [ 4.28171708e-09 2.91504586e-09 -1.24961038e-09] [ 2.91504586e-09 4.28171708e-09 1.24961038e-09] [-2.91504586e-09 -4.28171708e-09 1.24961038e-09] [ 4.28171708e-09 -2.91504586e-09 1.24961038e-09] [-4.28171708e-09 2.91504586e-09 1.24961038e-09] [-2.25430800e-09 1.27708988e-09 2.21544643e-09] [ 2.25430800e-09 -1.27708988e-09 2.21544643e-09] [-1.27708988e-09 -2.25430800e-09 2.21544643e-09] [ 1.27708988e-09 2.25430800e-09 2.21544643e-09] [ 2.25430800e-09 1.27708988e-09 -2.21544643e-09] [-2.25430800e-09 -1.27708988e-09 -2.21544643e-09] [ 1.27708988e-09 -2.25430800e-09 -2.21544643e-09] [-1.27708988e-09 2.25430800e-09 -2.21544643e-09] [ 2.25430800e-09 -1.27708988e-09 -2.21544643e-09] [-2.25430800e-09 1.27708988e-09 -2.21544643e-09] [ 1.27708988e-09 2.25430800e-09 -2.21544643e-09] [-1.27708988e-09 -2.25430800e-09 -2.21544643e-09] [-2.25430800e-09 -1.27708988e-09 2.21544643e-09] [ 2.25430800e-09 1.27708988e-09 2.21544643e-09] [-1.27708988e-09 2.25430800e-09 2.21544643e-09] [ 1.27708988e-09 -2.25430800e-09 2.21544643e-09] [ 9.67144281e-10 -3.48525930e-10 -1.54477959e-09] [-9.67144281e-10 3.48525930e-10 -1.54477959e-09] [ 3.48525930e-10 9.67144281e-10 -1.54477959e-09] [-3.48525930e-10 -9.67144281e-10 -1.54477959e-09] [-9.67144281e-10 -3.48525930e-10 1.54477959e-09] [ 9.67144281e-10 3.48525930e-10 1.54477959e-09] [-3.48525930e-10 9.67144281e-10 1.54477959e-09] [ 3.48525930e-10 -9.67144281e-10 1.54477959e-09] [-9.67144281e-10 3.48525930e-10 1.54477959e-09] [ 9.67144281e-10 -3.48525930e-10 1.54477959e-09] [-3.48525930e-10 -9.67144281e-10 1.54477959e-09] [ 3.48525930e-10 9.67144281e-10 1.54477959e-09] [ 9.67144281e-10 3.48525930e-10 -1.54477959e-09] [-9.67144281e-10 -3.48525930e-10 -1.54477959e-09] [ 3.48525930e-10 -9.67144281e-10 -1.54477959e-09] [-3.48525930e-10 9.67144281e-10 -1.54477959e-09] [-6.34551679e-11 2.45077423e-09 6.60047633e-10] [ 6.34551679e-11 -2.45077423e-09 6.60047633e-10] [-2.45077423e-09 -6.34551679e-11 6.60047633e-10] [ 2.45077423e-09 6.34551679e-11 6.60047633e-10] [ 6.34551679e-11 2.45077423e-09 -6.60047633e-10] [-6.34551679e-11 -2.45077423e-09 -6.60047633e-10] [ 2.45077423e-09 -6.34551679e-11 -6.60047633e-10] [-2.45077423e-09 6.34551679e-11 -6.60047633e-10] [ 6.34551679e-11 -2.45077423e-09 -6.60047633e-10] [-6.34551679e-11 2.45077423e-09 -6.60047633e-10] [ 2.45077423e-09 6.34551679e-11 -6.60047633e-10] [-2.45077423e-09 -6.34551679e-11 -6.60047633e-10] [-6.34551679e-11 -2.45077423e-09 6.60047633e-10] [ 6.34551679e-11 2.45077423e-09 6.60047633e-10] [-2.45077423e-09 6.34551679e-11 6.60047633e-10] [ 2.45077423e-09 -6.34551679e-11 6.60047633e-10]] stress = [-1.50835570e-11 -1.50835570e-11 -3.09581874e-11 6.54175109e-30 -2.00655936e-34 -4.63151654e-65] energy per atom = -4.420917433353799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0