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 06:18:35 -464.995102 9.533443 BFGS: 1 06:18:36 -467.516743 1.064170 BFGS: 2 06:18:37 -467.691096 0.503916 BFGS: 3 06:18:38 -467.884730 0.384268 BFGS: 4 06:18:39 -467.975978 0.398951 BFGS: 5 06:18:40 -468.064540 0.400445 BFGS: 6 06:18:41 -468.160413 0.363995 BFGS: 7 06:18:43 -468.203491 0.728510 BFGS: 8 06:18:44 -468.233469 0.316560 BFGS: 9 06:18:46 -468.268444 0.223774 BFGS: 10 06:18:47 -468.285049 0.311700 BFGS: 11 06:18:47 -468.302076 0.211059 BFGS: 12 06:18:49 -468.309524 0.215398 BFGS: 13 06:18:50 -468.319142 0.220170 BFGS: 14 06:18:51 -468.330619 0.272860 BFGS: 15 06:18:52 -468.344364 0.255105 BFGS: 16 06:18:54 -468.357802 0.193142 BFGS: 17 06:18:55 -468.372172 0.172696 BFGS: 18 06:18:57 -468.386727 0.236839 BFGS: 19 06:18:58 -468.401175 0.279506 BFGS: 20 06:18:59 -468.414771 0.255147 BFGS: 21 06:19:00 -468.426868 0.185409 BFGS: 22 06:19:01 -468.437249 0.113705 BFGS: 23 06:19:02 -468.446321 0.115602 BFGS: 24 06:19:04 -468.455002 0.118837 BFGS: 25 06:19:05 -468.464209 0.159073 BFGS: 26 06:19:07 -468.474346 0.185002 BFGS: 27 06:19:08 -468.485223 0.174287 BFGS: 28 06:19:09 -468.496240 0.131006 BFGS: 29 06:19:10 -468.506611 0.121933 BFGS: 30 06:19:12 -468.515590 0.130577 BFGS: 31 06:19:13 -468.521367 0.133737 BFGS: 32 06:19:14 -468.526423 0.133127 BFGS: 33 06:19:15 -468.530736 0.130471 BFGS: 34 06:19:16 -468.535377 0.127530 BFGS: 35 06:19:17 -468.541121 0.125465 BFGS: 36 06:19:18 -468.547237 0.125499 BFGS: 37 06:19:20 -468.551851 0.127354 BFGS: 38 06:19:21 -468.554320 0.128830 BFGS: 39 06:19:21 -468.555680 0.128800 BFGS: 40 06:19:22 -468.556871 0.127478 BFGS: 41 06:19:23 -468.558373 0.124822 BFGS: 42 06:19:24 -468.560609 0.120536 BFGS: 43 06:19:25 -468.564066 0.114256 BFGS: 44 06:19:26 -468.567584 0.109045 BFGS: 45 06:19:27 -468.571281 0.104408 BFGS: 46 06:19:28 -468.574981 0.099953 BFGS: 47 06:19:29 -468.578527 0.095385 BFGS: 48 06:19:30 -468.581866 0.090511 BFGS: 49 06:19:31 -468.585023 0.085229 BFGS: 50 06:19:32 -468.588057 0.079504 BFGS: 51 06:19:33 -468.591023 0.073344 BFGS: 52 06:19:34 -468.593951 0.071199 BFGS: 53 06:19:35 -468.596846 0.075873 BFGS: 54 06:19:36 -468.599692 0.077489 BFGS: 55 06:19:37 -468.602456 0.075977 BFGS: 56 06:19:38 -468.605087 0.071190 BFGS: 57 06:19:39 -468.607526 0.062816 BFGS: 58 06:19:40 -468.609706 0.050198 BFGS: 59 06:19:41 -468.611567 0.031733 BFGS: 60 06:19:43 -468.612892 0.030224 BFGS: 61 06:19:43 -468.614001 0.030614 BFGS: 62 06:19:44 -468.615376 0.026142 BFGS: 63 06:19:45 -468.616164 0.026817 BFGS: 64 06:19:47 -468.616684 0.017600 BFGS: 65 06:19:48 -468.616995 0.008925 BFGS: 66 06:19:49 -468.617150 0.009965 BFGS: 67 06:19:51 -468.617202 0.007209 BFGS: 68 06:19:52 -468.617225 0.003647 BFGS: 69 06:19:53 -468.617238 0.001800 BFGS: 70 06:19:54 -468.617242 0.001275 BFGS: 71 06:19:55 -468.617244 0.001040 BFGS: 72 06:19:56 -468.617245 0.000701 BFGS: 73 06:19:57 -468.617246 0.000648 BFGS: 74 06:19:59 -468.617247 0.000793 BFGS: 75 06:20:00 -468.617248 0.000555 BFGS: 76 06:20:02 -468.617248 0.000234 BFGS: 77 06:20:03 -468.617248 0.000093 BFGS: 78 06:20:04 -468.617248 0.000034 BFGS: 79 06:20:05 -468.617248 0.000016 BFGS: 80 06:20:06 -468.617248 0.000011 BFGS: 81 06:20:07 -468.617248 0.000005 BFGS: 82 06:20:08 -468.617248 0.000002 BFGS: 83 06:20:09 -468.617248 0.000001 BFGS: 84 06:20:10 -468.617248 0.000000 BFGS: 85 06:20:11 -468.617248 0.000000 BFGS: 86 06:20:12 -468.617248 0.000000 BFGS: 87 06:20:13 -468.617248 0.000000 BFGS: 88 06:20:14 -468.617248 0.000000 BFGS: 89 06:20:15 -468.617248 0.000000 BFGS: 90 06:20:16 -468.617248 0.000000 BFGS: 91 06:20:17 -468.617248 0.000000 BFGS: 92 06:20:18 -468.617248 0.000000 BFGS: 93 06:20:19 -468.617248 0.000000 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. Skipping parameter set 0 because of error while adding or validating property: [Errno 12] Cannot allocate memory No parameter sets in this group successfully added a property instance. Skipping this group.