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_2005_SiC__MO_903987585848_005 ==== 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 17:38:46 -463.878744 0.545469 BFGS: 1 17:38:46 -464.036814 0.452575 BFGS: 2 17:38:47 -464.418239 0.302327 BFGS: 3 17:38:47 -464.504202 0.310884 BFGS: 4 17:38:48 -464.746386 0.270803 BFGS: 5 17:38:49 -464.818447 0.211929 BFGS: 6 17:38:50 -464.882126 0.193820 BFGS: 7 17:38:51 -464.922756 0.158863 BFGS: 8 17:38:52 -464.955560 0.147264 BFGS: 9 17:38:53 -464.972931 0.139867 BFGS: 10 17:38:54 -464.983685 0.135539 BFGS: 11 17:38:55 -464.990014 0.133957 BFGS: 12 17:38:56 -464.994632 0.133277 BFGS: 13 17:38:57 -464.998717 0.132266 BFGS: 14 17:38:58 -465.002837 0.130192 BFGS: 15 17:38:59 -465.006594 0.127192 BFGS: 16 17:39:00 -465.010008 0.123818 BFGS: 17 17:39:00 -465.013677 0.119999 BFGS: 18 17:39:01 -465.018568 0.114635 BFGS: 19 17:39:02 -465.025699 0.105820 BFGS: 20 17:39:02 -465.033893 0.094750 BFGS: 21 17:39:03 -465.042274 0.110396 BFGS: 22 17:39:04 -465.050434 0.120943 BFGS: 23 17:39:04 -465.057801 0.113610 BFGS: 24 17:39:05 -465.063830 0.085625 BFGS: 25 17:39:06 -465.067945 0.047429 BFGS: 26 17:39:06 -465.069680 0.032774 BFGS: 27 17:39:07 -465.071687 0.039362 BFGS: 28 17:39:08 -465.072727 0.040220 BFGS: 29 17:39:08 -465.073795 0.032335 BFGS: 30 17:39:09 -465.074538 0.029929 BFGS: 31 17:39:10 -465.075054 0.033086 BFGS: 32 17:39:10 -465.075371 0.034554 BFGS: 33 17:39:11 -465.075621 0.034536 BFGS: 34 17:39:11 -465.075827 0.033541 BFGS: 35 17:39:12 -465.076001 0.032396 BFGS: 36 17:39:13 -465.076153 0.031800 BFGS: 37 17:39:15 -465.076300 0.031944 BFGS: 38 17:39:16 -465.076454 0.032614 BFGS: 39 17:39:17 -465.076614 0.033261 BFGS: 40 17:39:18 -465.076768 0.033185 BFGS: 41 17:39:19 -465.076903 0.032077 BFGS: 42 17:39:19 -465.077036 0.030140 BFGS: 43 17:39:20 -465.077216 0.027346 BFGS: 44 17:39:20 -465.077514 0.023351 BFGS: 45 17:39:21 -465.078016 0.020205 BFGS: 46 17:39:21 -465.078773 0.025833 BFGS: 47 17:39:22 -465.079690 0.026047 BFGS: 48 17:39:22 -465.080571 0.026948 BFGS: 49 17:39:22 -465.081135 0.020262 BFGS: 50 17:39:23 -465.081400 0.012266 BFGS: 51 17:39:23 -465.081482 0.005583 BFGS: 52 17:39:24 -465.081504 0.003393 BFGS: 53 17:39:24 -465.081513 0.003469 BFGS: 54 17:39:24 -465.081518 0.002404 BFGS: 55 17:39:25 -465.081522 0.002145 BFGS: 56 17:39:25 -465.081526 0.002007 BFGS: 57 17:39:25 -465.081530 0.001940 BFGS: 58 17:39:26 -465.081534 0.001767 BFGS: 59 17:39:26 -465.081537 0.001237 BFGS: 60 17:39:26 -465.081538 0.000840 BFGS: 61 17:39:27 -465.081539 0.000673 BFGS: 62 17:39:27 -465.081539 0.000451 BFGS: 63 17:39:27 -465.081540 0.000470 BFGS: 64 17:39:28 -465.081540 0.000431 BFGS: 65 17:39:28 -465.081540 0.000475 BFGS: 66 17:39:28 -465.081540 0.000413 BFGS: 67 17:39:29 -465.081540 0.000218 BFGS: 68 17:39:29 -465.081540 0.000073 BFGS: 69 17:39:30 -465.081540 0.000030 BFGS: 70 17:39:31 -465.081540 0.000014 BFGS: 71 17:39:31 -465.081540 0.000005 BFGS: 72 17:39:32 -465.081540 0.000003 BFGS: 73 17:39:32 -465.081540 0.000001 BFGS: 74 17:39:33 -465.081540 0.000000 BFGS: 75 17:39:33 -465.081540 0.000000 BFGS: 76 17:39:34 -465.081540 0.000000 BFGS: 77 17:39:34 -465.081540 0.000000 BFGS: 78 17:39:34 -465.081540 0.000000 BFGS: 79 17:39:35 -465.081540 0.000000 BFGS: 80 17:39:35 -465.081540 0.000000 Minimization converged after 80 steps. Maximum force component: 9.072519455317902e-09 eV/Angstrom Maximum stress component: 2.7930658420568892e-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 7.89462006e-34 1.54841748e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.62526277e-33 1.90872483e-01 9.46577603e-01] [2.34201102e-34 8.09127517e-01 9.46577603e-01] [3.09127517e-01 5.00000000e-01 4.46577603e-01] [6.90872483e-01 5.00000000e-01 4.46577603e-01] [5.00000000e-01 6.90872483e-01 5.53422397e-01] [5.00000000e-01 3.09127517e-01 5.53422397e-01] [1.90872483e-01 1.60566198e-33 5.34223971e-02] [8.09127517e-01 0.00000000e+00 5.34223971e-02] [0.00000000e+00 1.29439233e-01 8.52960546e-01] [4.67673307e-33 8.70560767e-01 8.52960546e-01] [3.70560767e-01 5.00000000e-01 3.52960546e-01] [6.29439233e-01 5.00000000e-01 3.52960546e-01] [5.00000000e-01 6.29439233e-01 6.47039454e-01] [5.00000000e-01 3.70560767e-01 6.47039454e-01] [1.29439233e-01 0.00000000e+00 1.47039454e-01] [8.70560767e-01 3.41642894e-33 1.47039454e-01] [0.00000000e+00 3.80595830e-01 5.23025252e-01] [5.10117654e-33 6.19404170e-01 5.23025252e-01] [1.19404170e-01 5.00000000e-01 2.30252517e-02] [8.80595830e-01 5.00000000e-01 2.30252517e-02] [5.00000000e-01 8.80595830e-01 9.76974748e-01] [5.00000000e-01 1.19404170e-01 9.76974748e-01] [3.80595830e-01 3.67519511e-33 4.76974748e-01] [6.19404170e-01 1.19008589e-33 4.76974748e-01] [1.61026931e-33 2.42255904e-01 6.03184970e-01] [1.32677613e-32 7.57744096e-01 6.03184970e-01] [2.57744096e-01 5.00000000e-01 1.03184970e-01] [7.42255904e-01 5.00000000e-01 1.03184970e-01] [5.00000000e-01 7.42255904e-01 8.96815030e-01] [5.00000000e-01 2.57744096e-01 8.96815030e-01] [2.42255904e-01 0.00000000e+00 3.96815030e-01] [7.57744096e-01 0.00000000e+00 3.96815030e-01] [0.00000000e+00 3.82507465e-01 6.80423912e-01] [0.00000000e+00 6.17492535e-01 6.80423912e-01] [1.17492535e-01 5.00000000e-01 1.80423912e-01] [8.82507465e-01 5.00000000e-01 1.80423912e-01] [5.00000000e-01 8.82507465e-01 8.19576088e-01] [5.00000000e-01 1.17492535e-01 8.19576088e-01] [3.82507465e-01 2.08682396e-33 3.19576088e-01] [6.17492535e-01 8.15411557e-33 3.19576088e-01] [1.83391943e-01 3.14503097e-01 4.71105351e-01] [8.16608057e-01 6.85496903e-01 4.71105351e-01] [1.85496903e-01 6.83391943e-01 9.71105351e-01] [8.14503097e-01 3.16608057e-01 9.71105351e-01] [3.16608057e-01 8.14503097e-01 2.88946486e-02] [6.83391943e-01 1.85496903e-01 2.88946486e-02] [3.14503097e-01 1.83391943e-01 5.28894649e-01] [6.85496903e-01 8.16608057e-01 5.28894649e-01] [3.16608057e-01 1.85496903e-01 2.88946486e-02] [6.83391943e-01 8.14503097e-01 2.88946486e-02] [3.14503097e-01 8.16608057e-01 5.28894649e-01] [6.85496903e-01 1.83391943e-01 5.28894649e-01] [1.83391943e-01 6.85496903e-01 4.71105351e-01] [8.16608057e-01 3.14503097e-01 4.71105351e-01] [1.85496903e-01 3.16608057e-01 9.71105351e-01] [8.14503097e-01 6.83391943e-01 9.71105351e-01] [2.01574985e-01 1.21838168e-01 6.09808800e-01] [7.98425015e-01 8.78161832e-01 6.09808800e-01] [3.78161832e-01 7.01574985e-01 1.09808800e-01] [6.21838168e-01 2.98425015e-01 1.09808800e-01] [2.98425015e-01 6.21838168e-01 8.90191200e-01] [7.01574985e-01 3.78161832e-01 8.90191200e-01] [1.21838168e-01 2.01574985e-01 3.90191200e-01] [8.78161832e-01 7.98425015e-01 3.90191200e-01] [2.98425015e-01 3.78161832e-01 8.90191200e-01] [7.01574985e-01 6.21838168e-01 8.90191200e-01] [1.21838168e-01 7.98425015e-01 3.90191200e-01] [8.78161832e-01 2.01574985e-01 3.90191200e-01] [2.01574985e-01 8.78161832e-01 6.09808800e-01] [7.98425015e-01 1.21838168e-01 6.09808800e-01] [3.78161832e-01 2.98425015e-01 1.09808800e-01] [6.21838168e-01 7.01574985e-01 1.09808800e-01] [3.24660497e-01 2.33959481e-01 6.80690592e-01] [6.75339503e-01 7.66040519e-01 6.80690592e-01] [2.66040519e-01 8.24660497e-01 1.80690592e-01] [7.33959481e-01 1.75339503e-01 1.80690592e-01] [1.75339503e-01 7.33959481e-01 8.19309408e-01] [8.24660497e-01 2.66040519e-01 8.19309408e-01] [2.33959481e-01 3.24660497e-01 3.19309408e-01] [7.66040519e-01 6.75339503e-01 3.19309408e-01] [1.75339503e-01 2.66040519e-01 8.19309408e-01] [8.24660497e-01 7.33959481e-01 8.19309408e-01] [2.33959481e-01 6.75339503e-01 3.19309408e-01] [7.66040519e-01 3.24660497e-01 3.19309408e-01] [3.24660497e-01 7.66040519e-01 6.80690592e-01] [6.75339503e-01 2.33959481e-01 6.80690592e-01] [2.66040519e-01 1.75339503e-01 1.80690592e-01] [7.33959481e-01 8.24660497e-01 1.80690592e-01] [1.92415322e-01 3.80559790e-01 7.33046143e-01] [8.07584678e-01 6.19440210e-01 7.33046143e-01] [1.19440210e-01 6.92415322e-01 2.33046143e-01] [8.80559790e-01 3.07584678e-01 2.33046143e-01] [3.07584678e-01 8.80559790e-01 7.66953857e-01] [6.92415322e-01 1.19440210e-01 7.66953857e-01] [3.80559790e-01 1.92415322e-01 2.66953857e-01] [6.19440210e-01 8.07584678e-01 2.66953857e-01] [3.07584678e-01 1.19440210e-01 7.66953857e-01] [6.92415322e-01 8.80559790e-01 7.66953857e-01] [3.80559790e-01 8.07584678e-01 2.66953857e-01] [6.19440210e-01 1.92415322e-01 2.66953857e-01] [1.92415322e-01 6.19440210e-01 7.33046143e-01] [8.07584678e-01 3.80559790e-01 7.33046143e-01] [1.19440210e-01 3.07584678e-01 2.33046143e-01] [8.80559790e-01 6.92415322e-01 2.33046143e-01]] cellpar = Cell([[10.094219333765208, 1.389064064193388e-36, 4.079671738871908e-38], [3.900939711359607e-36, 10.094219333765192, -1.8920630214718953e-19], [1.8493407447411448e-38, -4.531948588631948e-19, 24.22090573208021]]) forces = [[-3.11052148e-31 1.34065390e-49 -7.16509711e-30] [-4.97683438e-31 1.34065390e-49 -7.16509711e-30] [-4.97683438e-31 -1.78424468e-09 2.06163789e-09] [ 4.97683438e-31 1.78424468e-09 2.06163789e-09] [ 1.78424468e-09 -4.01303538e-29 2.06163789e-09] [-1.78424468e-09 -3.93138419e-29 2.06163789e-09] [-6.91100545e-46 -1.78424468e-09 -2.06163789e-09] [ 6.87952297e-46 1.78424468e-09 -2.06163789e-09] [-1.78424468e-09 3.88239348e-29 -2.06163789e-09] [ 1.78424468e-09 3.95704599e-29 -2.06163789e-09] [-1.24420859e-31 4.37171675e-09 -2.49120577e-09] [-1.24420859e-31 -4.37171675e-09 -2.49120577e-09] [-4.37171675e-09 4.66126932e-29 -2.49120577e-09] [ 4.37171675e-09 4.66126932e-29 -2.49120577e-09] [ 1.69136446e-45 4.37171675e-09 2.49120577e-09] [-2.48841719e-31 -4.37171675e-09 2.49120577e-09] [ 4.37171675e-09 -4.67993245e-29 2.49120577e-09] [-4.37171675e-09 -4.65193776e-29 2.49120577e-09] [ 2.48841719e-31 -9.07251946e-09 2.25465264e-09] [ 3.50782239e-45 9.07251946e-09 2.25465264e-09] [ 9.07251946e-09 -4.16888886e-29 2.25465264e-09] [-9.07251946e-09 -4.26842555e-29 2.25465264e-09] [ 4.97683438e-31 -9.07251946e-09 -2.25465264e-09] [ 4.97683438e-31 9.07251946e-09 -2.25465264e-09] [-9.07251946e-09 4.14400469e-29 -2.25465264e-09] [ 9.07251946e-09 4.24354138e-29 -2.25465264e-09] [-2.61598255e-46 -6.72845890e-10 -2.06285165e-09] [-9.95366875e-31 6.72845890e-10 -2.06285165e-09] [ 6.72845890e-10 3.83489619e-29 -2.06285165e-09] [-6.72845890e-10 3.85978037e-29 -2.06285165e-09] [-2.58448153e-46 -6.72845890e-10 2.06285165e-09] [ 9.95366875e-31 6.72845890e-10 2.06285165e-09] [-6.72845890e-10 -3.71669638e-29 2.06285165e-09] [ 6.72845890e-10 -3.85978037e-29 2.06285165e-09] [ 4.97683438e-31 -5.28433163e-09 -3.09134704e-09] [-2.48841719e-31 5.28433163e-09 -3.09134704e-09] [ 5.28433163e-09 5.80907160e-29 -3.09134704e-09] [-5.28433163e-09 5.78418743e-29 -3.09134704e-09] [-2.03978462e-45 -5.28433163e-09 3.09134704e-09] [ 2.04450529e-45 5.28433163e-09 3.09134704e-09] [-5.28433163e-09 -5.78418743e-29 3.09134704e-09] [ 5.28433163e-09 -5.78418743e-29 3.09134704e-09] [ 1.18549752e-09 -1.14793761e-09 1.26746131e-09] [-1.18549752e-09 1.14793761e-09 1.26746131e-09] [ 1.14793761e-09 1.18549752e-09 1.26746131e-09] [-1.14793761e-09 -1.18549752e-09 1.26746131e-09] [-1.18549752e-09 -1.14793761e-09 -1.26746131e-09] [ 1.18549752e-09 1.14793761e-09 -1.26746131e-09] [-1.14793761e-09 1.18549752e-09 -1.26746131e-09] [ 1.14793761e-09 -1.18549752e-09 -1.26746131e-09] [-1.18549752e-09 1.14793761e-09 -1.26746131e-09] [ 1.18549752e-09 -1.14793761e-09 -1.26746131e-09] [-1.14793761e-09 -1.18549752e-09 -1.26746131e-09] [ 1.14793761e-09 1.18549752e-09 -1.26746131e-09] [ 1.18549752e-09 1.14793761e-09 1.26746131e-09] [-1.18549752e-09 -1.14793761e-09 1.26746131e-09] [ 1.14793761e-09 -1.18549752e-09 1.26746131e-09] [-1.14793761e-09 1.18549752e-09 1.26746131e-09] [-3.32987955e-09 4.98887914e-09 -1.06257790e-09] [ 3.32987955e-09 -4.98887914e-09 -1.06257790e-09] [-4.98887914e-09 -3.32987955e-09 -1.06257790e-09] [ 4.98887914e-09 3.32987955e-09 -1.06257790e-09] [ 3.32987955e-09 4.98887914e-09 1.06257790e-09] [-3.32987955e-09 -4.98887914e-09 1.06257790e-09] [ 4.98887914e-09 -3.32987955e-09 1.06257790e-09] [-4.98887914e-09 3.32987955e-09 1.06257790e-09] [ 3.32987955e-09 -4.98887914e-09 1.06257790e-09] [-3.32987955e-09 4.98887914e-09 1.06257790e-09] [ 4.98887914e-09 3.32987955e-09 1.06257790e-09] [-4.98887914e-09 -3.32987955e-09 1.06257790e-09] [-3.32987955e-09 -4.98887914e-09 -1.06257790e-09] [ 3.32987955e-09 4.98887914e-09 -1.06257790e-09] [-4.98887914e-09 3.32987955e-09 -1.06257790e-09] [ 4.98887914e-09 -3.32987955e-09 -1.06257790e-09] [ 4.44566898e-09 -1.07531772e-10 1.84117939e-09] [-4.44566898e-09 1.07531772e-10 1.84117939e-09] [ 1.07531772e-10 4.44566898e-09 1.84117939e-09] [-1.07531772e-10 -4.44566898e-09 1.84117939e-09] [-4.44566898e-09 -1.07531772e-10 -1.84117939e-09] [ 4.44566898e-09 1.07531772e-10 -1.84117939e-09] [-1.07531772e-10 4.44566898e-09 -1.84117939e-09] [ 1.07531772e-10 -4.44566898e-09 -1.84117939e-09] [-4.44566898e-09 1.07531772e-10 -1.84117939e-09] [ 4.44566898e-09 -1.07531772e-10 -1.84117939e-09] [-1.07531772e-10 -4.44566898e-09 -1.84117939e-09] [ 1.07531772e-10 4.44566898e-09 -1.84117939e-09] [ 4.44566898e-09 1.07531772e-10 1.84117939e-09] [-4.44566898e-09 -1.07531772e-10 1.84117939e-09] [ 1.07531772e-10 -4.44566898e-09 1.84117939e-09] [-1.07531772e-10 4.44566898e-09 1.84117939e-09] [ 4.67010176e-10 -1.21342593e-09 3.90183533e-09] [-4.67010176e-10 1.21342593e-09 3.90183533e-09] [ 1.21342593e-09 4.67010176e-10 3.90183533e-09] [-1.21342593e-09 -4.67010176e-10 3.90183533e-09] [-4.67010176e-10 -1.21342593e-09 -3.90183533e-09] [ 4.67010176e-10 1.21342593e-09 -3.90183533e-09] [-1.21342593e-09 4.67010176e-10 -3.90183533e-09] [ 1.21342593e-09 -4.67010176e-10 -3.90183533e-09] [-4.67010176e-10 1.21342593e-09 -3.90183533e-09] [ 4.67010176e-10 -1.21342593e-09 -3.90183533e-09] [-1.21342593e-09 -4.67010176e-10 -3.90183533e-09] [ 1.21342593e-09 4.67010176e-10 -3.90183533e-09] [ 4.67010176e-10 1.21342593e-09 3.90183533e-09] [-4.67010176e-10 -1.21342593e-09 3.90183533e-09] [ 1.21342593e-09 -4.67010176e-10 3.90183533e-09] [-1.21342593e-09 4.67010176e-10 3.90183533e-09]] stress = [ 2.71608223e-12 2.71608223e-12 2.79306584e-11 -1.84384572e-28 1.20710538e-49 1.72877512e-64] energy per atom = -4.387561702112209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0