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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 17:24:31 -467.528894 0.6864 BFGS: 1 17:24:31 -467.729556 0.5543 BFGS: 2 17:24:32 -468.037308 0.3982 BFGS: 3 17:24:32 -468.103615 0.4001 BFGS: 4 17:24:32 -468.266127 0.2402 BFGS: 5 17:24:32 -468.309721 0.2297 BFGS: 6 17:24:33 -468.349698 0.2441 BFGS: 7 17:24:33 -468.377956 0.2327 BFGS: 8 17:24:33 -468.405577 0.2041 BFGS: 9 17:24:34 -468.419673 0.1975 BFGS: 10 17:24:34 -468.428650 0.1933 BFGS: 11 17:24:34 -468.436511 0.1894 BFGS: 12 17:24:35 -468.443594 0.1856 BFGS: 13 17:24:35 -468.450372 0.1818 BFGS: 14 17:24:35 -468.459126 0.1767 BFGS: 15 17:24:36 -468.471973 0.1689 BFGS: 16 17:24:37 -468.485177 0.1607 BFGS: 17 17:24:37 -468.498369 0.1520 BFGS: 18 17:24:37 -468.510559 0.1427 BFGS: 19 17:24:37 -468.521131 0.1327 BFGS: 20 17:24:38 -468.530384 0.1221 BFGS: 21 17:24:38 -468.539305 0.1110 BFGS: 22 17:24:39 -468.548733 0.0996 BFGS: 23 17:24:39 -468.558857 0.0896 BFGS: 24 17:24:39 -468.569343 0.1138 BFGS: 25 17:24:40 -468.579618 0.1245 BFGS: 26 17:24:40 -468.589110 0.1178 BFGS: 27 17:24:40 -468.592838 0.3892 BFGS: 28 17:24:40 -468.597091 0.1395 BFGS: 29 17:24:41 -468.605315 0.1147 BFGS: 30 17:24:41 -468.610824 0.1106 BFGS: 31 17:24:41 -468.617965 0.1106 BFGS: 32 17:24:42 -468.623884 0.1139 BFGS: 33 17:24:42 -468.628907 0.1177 BFGS: 34 17:24:42 -468.633732 0.1215 BFGS: 35 17:24:42 -468.638505 0.1249 BFGS: 36 17:24:42 -468.642594 0.1270 BFGS: 37 17:24:43 -468.645085 0.1262 BFGS: 38 17:24:43 -468.648110 0.1232 BFGS: 39 17:24:43 -468.650087 0.1206 BFGS: 40 17:24:44 -468.651958 0.1183 BFGS: 41 17:24:44 -468.653586 0.1167 BFGS: 42 17:24:44 -468.655293 0.1151 BFGS: 43 17:24:44 -468.657097 0.1132 BFGS: 44 17:24:44 -468.658968 0.1100 BFGS: 45 17:24:45 -468.661069 0.1043 BFGS: 46 17:24:45 -468.663449 0.0976 BFGS: 47 17:24:45 -468.666910 0.0875 BFGS: 48 17:24:46 -468.670430 0.0785 BFGS: 49 17:24:46 -468.674043 0.0702 BFGS: 50 17:24:46 -468.677650 0.0714 BFGS: 51 17:24:47 -468.681165 0.0742 BFGS: 52 17:24:47 -468.684523 0.0743 BFGS: 53 17:24:48 -468.687666 0.0719 BFGS: 54 17:24:48 -468.690539 0.0674 BFGS: 55 17:24:49 -468.693090 0.0609 BFGS: 56 17:24:49 -468.695263 0.0524 BFGS: 57 17:24:50 -468.696999 0.0417 BFGS: 58 17:24:50 -468.698230 0.0285 BFGS: 59 17:24:51 -468.698856 0.0144 BFGS: 60 17:24:51 -468.698972 0.0100 BFGS: 61 17:24:51 -468.699137 0.0043 BFGS: 62 17:24:52 -468.699156 0.0032 BFGS: 63 17:24:52 -468.699172 0.0030 BFGS: 64 17:24:53 -468.699183 0.0025 BFGS: 65 17:24:53 -468.699190 0.0021 BFGS: 66 17:24:54 -468.699193 0.0018 BFGS: 67 17:24:55 -468.699196 0.0014 BFGS: 68 17:24:55 -468.699198 0.0008 BFGS: 69 17:24:55 -468.699200 0.0006 BFGS: 70 17:24:56 -468.699200 0.0005 BFGS: 71 17:24:56 -468.699200 0.0003 BFGS: 72 17:24:57 -468.699200 0.0001 BFGS: 73 17:24:57 -468.699200 0.0001 BFGS: 74 17:24:58 -468.699200 0.0001 BFGS: 75 17:24:58 -468.699200 0.0001 BFGS: 76 17:24:59 -468.699200 0.0001 BFGS: 77 17:24:59 -468.699200 0.0001 BFGS: 78 17:25:00 -468.699200 0.0001 BFGS: 79 17:25:00 -468.699200 0.0000 BFGS: 80 17:25:01 -468.699200 0.0000 BFGS: 81 17:25:01 -468.699200 0.0000 BFGS: 82 17:25:01 -468.699200 0.0000 BFGS: 83 17:25:02 -468.699200 0.0000 BFGS: 84 17:25:02 -468.699200 0.0000 BFGS: 85 17:25:03 -468.699200 0.0000 BFGS: 86 17:25:03 -468.699200 0.0000 BFGS: 87 17:25:03 -468.699200 0.0000 BFGS: 88 17:25:04 -468.699200 0.0000 BFGS: 89 17:25:04 -468.699200 0.0000 BFGS: 90 17:25:05 -468.699200 0.0000 BFGS: 91 17:25:05 -468.699200 0.0000 BFGS: 92 17:25:05 -468.699200 0.0000 Minimization converged after 92 steps. Maximum force component: 8.040524177022067e-09 eV/Angstrom Maximum stress component: 3.5738307161285856e-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 = [[8.53500097e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89606692e-01 9.46013751e-01] [0.00000000e+00 8.10393308e-01 9.46013751e-01] [3.10393308e-01 5.00000000e-01 4.46013751e-01] [6.89606692e-01 5.00000000e-01 4.46013751e-01] [5.00000000e-01 6.89606692e-01 5.53986249e-01] [5.00000000e-01 3.10393308e-01 5.53986249e-01] [1.89606692e-01 1.51882059e-32 5.39862491e-02] [8.10393308e-01 1.87784071e-33 5.39862491e-02] [2.62160128e-33 1.26605423e-01 8.52765444e-01] [3.55377909e-33 8.73394577e-01 8.52765444e-01] [3.73394577e-01 5.00000000e-01 3.52765444e-01] [6.26605423e-01 5.00000000e-01 3.52765444e-01] [5.00000000e-01 6.26605423e-01 6.47234556e-01] [5.00000000e-01 3.73394577e-01 6.47234556e-01] [1.26605423e-01 0.00000000e+00 1.47234556e-01] [8.73394577e-01 0.00000000e+00 1.47234556e-01] [7.11458445e-33 3.80618616e-01 5.23663318e-01] [0.00000000e+00 6.19381384e-01 5.23663318e-01] [1.19381384e-01 5.00000000e-01 2.36633184e-02] [8.80618616e-01 5.00000000e-01 2.36633184e-02] [5.00000000e-01 8.80618616e-01 9.76336682e-01] [5.00000000e-01 1.19381384e-01 9.76336682e-01] [3.80618616e-01 0.00000000e+00 4.76336682e-01] [6.19381384e-01 2.14884454e-33 4.76336682e-01] [0.00000000e+00 2.42815564e-01 6.03212132e-01] [3.80458084e-33 7.57184436e-01 6.03212132e-01] [2.57184436e-01 5.00000000e-01 1.03212132e-01] [7.42815564e-01 5.00000000e-01 1.03212132e-01] [5.00000000e-01 7.42815564e-01 8.96787868e-01] [5.00000000e-01 2.57184436e-01 8.96787868e-01] [2.42815564e-01 0.00000000e+00 3.96787868e-01] [7.57184436e-01 2.11622815e-32 3.96787868e-01] [4.45570813e-33 3.80614112e-01 6.79254131e-01] [8.53919244e-33 6.19385888e-01 6.79254131e-01] [1.19385888e-01 5.00000000e-01 1.79254131e-01] [8.80614112e-01 5.00000000e-01 1.79254131e-01] [5.00000000e-01 8.80614112e-01 8.20745869e-01] [5.00000000e-01 1.19385888e-01 8.20745869e-01] [3.80614112e-01 0.00000000e+00 3.20745869e-01] [6.19385888e-01 7.70322394e-33 3.20745869e-01] [1.83609161e-01 3.14850558e-01 4.71198902e-01] [8.16390839e-01 6.85149442e-01 4.71198902e-01] [1.85149442e-01 6.83609161e-01 9.71198902e-01] [8.14850558e-01 3.16390839e-01 9.71198902e-01] [3.16390839e-01 8.14850558e-01 2.88010976e-02] [6.83609161e-01 1.85149442e-01 2.88010976e-02] [3.14850558e-01 1.83609161e-01 5.28801098e-01] [6.85149442e-01 8.16390839e-01 5.28801098e-01] [3.16390839e-01 1.85149442e-01 2.88010976e-02] [6.83609161e-01 8.14850558e-01 2.88010976e-02] [3.14850558e-01 8.16390839e-01 5.28801098e-01] [6.85149442e-01 1.83609161e-01 5.28801098e-01] [1.83609161e-01 6.85149442e-01 4.71198902e-01] [8.16390839e-01 3.14850558e-01 4.71198902e-01] [1.85149442e-01 3.16390839e-01 9.71198902e-01] [8.14850558e-01 6.83609161e-01 9.71198902e-01] [2.02718869e-01 1.20463828e-01 6.09463831e-01] [7.97281131e-01 8.79536172e-01 6.09463831e-01] [3.79536172e-01 7.02718869e-01 1.09463831e-01] [6.20463828e-01 2.97281131e-01 1.09463831e-01] [2.97281131e-01 6.20463828e-01 8.90536169e-01] [7.02718869e-01 3.79536172e-01 8.90536169e-01] [1.20463828e-01 2.02718869e-01 3.90536169e-01] [8.79536172e-01 7.97281131e-01 3.90536169e-01] [2.97281131e-01 3.79536172e-01 8.90536169e-01] [7.02718869e-01 6.20463828e-01 8.90536169e-01] [1.20463828e-01 7.97281131e-01 3.90536169e-01] [8.79536172e-01 2.02718869e-01 3.90536169e-01] [2.02718869e-01 8.79536172e-01 6.09463831e-01] [7.97281131e-01 1.20463828e-01 6.09463831e-01] [3.79536172e-01 2.97281131e-01 1.09463831e-01] [6.20463828e-01 7.02718869e-01 1.09463831e-01] [3.18609711e-01 2.41038705e-01 6.79522762e-01] [6.81390289e-01 7.58961295e-01 6.79522762e-01] [2.58961295e-01 8.18609711e-01 1.79522762e-01] [7.41038705e-01 1.81390289e-01 1.79522762e-01] [1.81390289e-01 7.41038705e-01 8.20477238e-01] [8.18609711e-01 2.58961295e-01 8.20477238e-01] [2.41038705e-01 3.18609711e-01 3.20477238e-01] [7.58961295e-01 6.81390289e-01 3.20477238e-01] [1.81390289e-01 2.58961295e-01 8.20477238e-01] [8.18609711e-01 7.41038705e-01 8.20477238e-01] [2.41038705e-01 6.81390289e-01 3.20477238e-01] [7.58961295e-01 3.18609711e-01 3.20477238e-01] [3.18609711e-01 7.58961295e-01 6.79522762e-01] [6.81390289e-01 2.41038705e-01 6.79522762e-01] [2.58961295e-01 1.81390289e-01 1.79522762e-01] [7.41038705e-01 8.18609711e-01 1.79522762e-01] [1.86616050e-01 3.81333637e-01 7.36693286e-01] [8.13383950e-01 6.18666363e-01 7.36693286e-01] [1.18666363e-01 6.86616050e-01 2.36693286e-01] [8.81333637e-01 3.13383950e-01 2.36693286e-01] [3.13383950e-01 8.81333637e-01 7.63306714e-01] [6.86616050e-01 1.18666363e-01 7.63306714e-01] [3.81333637e-01 1.86616050e-01 2.63306714e-01] [6.18666363e-01 8.13383950e-01 2.63306714e-01] [3.13383950e-01 1.18666363e-01 7.63306714e-01] [6.86616050e-01 8.81333637e-01 7.63306714e-01] [3.81333637e-01 8.13383950e-01 2.63306714e-01] [6.18666363e-01 1.86616050e-01 2.63306714e-01] [1.86616050e-01 6.18666363e-01 7.36693286e-01] [8.13383950e-01 3.81333637e-01 7.36693286e-01] [1.18666363e-01 3.13383950e-01 2.36693286e-01] [8.81333637e-01 6.86616050e-01 2.36693286e-01]] cellpar = Cell([[10.038146086715352, -3.6851664901072165e-38, 4.5788913249313946e-39], [7.793005888272397e-37, 10.038146086715363, 8.212625038017817e-19], [1.5756680138073425e-37, 2.151180252933767e-18, 24.488129517673194]]) forces = [[ 6.18648516e-31 7.95460313e-50 9.05518501e-31] [ 1.16529646e-68 1.59092063e-49 1.81103700e-30] [ 2.47459407e-31 -7.28539874e-10 -4.80862283e-10] [-1.85594555e-31 7.28539874e-10 -4.80862283e-10] [ 7.28539874e-10 -4.17468313e-29 -4.80862283e-10] [-7.28539874e-10 -4.22417501e-29 -4.80862283e-10] [-3.71189110e-31 -7.28539874e-10 4.80862283e-10] [ 3.71189110e-31 7.28539874e-10 4.80862283e-10] [-7.28539874e-10 4.22417501e-29 4.80862283e-10] [ 7.28539874e-10 4.22417501e-29 4.80862283e-10] [ 3.01591152e-31 -2.49704231e-09 3.48035301e-09] [ 2.31993194e-31 2.49704231e-09 3.48035301e-09] [ 2.49704231e-09 3.05239607e-28 3.48035301e-09] [-2.49704231e-09 3.06229445e-28 3.48035301e-09] [-2.16249210e-46 -2.49704231e-09 -3.48035301e-09] [-6.18648516e-31 2.49704231e-09 -3.48035301e-09] [-2.49704231e-09 -3.05734526e-28 -3.48035301e-09] [ 2.49704231e-09 -3.05734526e-28 -3.48035301e-09] [-9.89837626e-31 3.47889773e-11 5.67939279e-10] [-4.94918813e-31 -3.47889773e-11 5.67939279e-10] [-3.47889773e-11 4.97673721e-29 5.67939279e-10] [ 3.47889773e-11 5.01385612e-29 5.67939279e-10] [-6.80513368e-31 3.47889773e-11 -5.67939279e-10] [ 1.11356733e-30 -3.47889773e-11 -5.67939279e-10] [ 3.47889773e-11 -4.98911018e-29 -5.67939279e-10] [-3.47889773e-11 -5.02622909e-29 -5.67939279e-10] [-2.47459407e-31 2.86974671e-09 -6.66021082e-11] [ 2.47459407e-31 -2.86974671e-09 -6.66021082e-11] [-2.86974671e-09 -6.16004225e-30 -6.66021082e-11] [ 2.86974671e-09 -5.54139374e-30 -6.66021082e-11] [ 2.23218221e-46 2.86974671e-09 6.66021082e-11] [-2.22361129e-46 -2.86974671e-09 6.66021082e-11] [ 2.86974671e-09 5.85071799e-30 6.66021082e-11] [-2.86974671e-09 5.35579918e-30 6.66021082e-11] [-5.86006919e-46 -8.04052418e-09 5.93845060e-09] [ 6.62427836e-46 8.04052418e-09 5.93845060e-09] [ 8.04052418e-09 5.21668168e-28 5.93845060e-09] [-8.04052418e-09 5.22163087e-28 5.93845060e-09] [-8.97040349e-31 -8.04052418e-09 -5.93845060e-09] [ 1.23729703e-31 8.04052418e-09 -5.93845060e-09] [-8.04052418e-09 -5.22658006e-28 -5.93845060e-09] [ 8.04052418e-09 -5.21668168e-28 -5.93845060e-09] [-6.76946838e-10 7.34397106e-10 -5.96287214e-10] [ 6.76946838e-10 -7.34397106e-10 -5.96287214e-10] [-7.34397106e-10 -6.76946838e-10 -5.96287214e-10] [ 7.34397106e-10 6.76946838e-10 -5.96287214e-10] [ 6.76946838e-10 7.34397106e-10 5.96287214e-10] [-6.76946838e-10 -7.34397106e-10 5.96287214e-10] [ 7.34397106e-10 -6.76946838e-10 5.96287214e-10] [-7.34397106e-10 6.76946838e-10 5.96287214e-10] [ 6.76946838e-10 -7.34397106e-10 5.96287214e-10] [-6.76946838e-10 7.34397106e-10 5.96287214e-10] [ 7.34397106e-10 6.76946838e-10 5.96287214e-10] [-7.34397106e-10 -6.76946838e-10 5.96287214e-10] [-6.76946838e-10 -7.34397106e-10 -5.96287214e-10] [ 6.76946838e-10 7.34397106e-10 -5.96287214e-10] [-7.34397106e-10 6.76946838e-10 -5.96287214e-10] [ 7.34397106e-10 -6.76946838e-10 -5.96287214e-10] [ 1.03708706e-09 -4.45087597e-09 -1.17115483e-09] [-1.03708706e-09 4.45087597e-09 -1.17115483e-09] [ 4.45087597e-09 1.03708706e-09 -1.17115483e-09] [-4.45087597e-09 -1.03708706e-09 -1.17115483e-09] [-1.03708706e-09 -4.45087597e-09 1.17115483e-09] [ 1.03708706e-09 4.45087597e-09 1.17115483e-09] [-4.45087597e-09 1.03708706e-09 1.17115483e-09] [ 4.45087597e-09 -1.03708706e-09 1.17115483e-09] [-1.03708706e-09 4.45087597e-09 1.17115483e-09] [ 1.03708706e-09 -4.45087597e-09 1.17115483e-09] [-4.45087597e-09 -1.03708706e-09 1.17115483e-09] [ 4.45087597e-09 1.03708706e-09 1.17115483e-09] [ 1.03708706e-09 4.45087597e-09 -1.17115483e-09] [-1.03708706e-09 -4.45087597e-09 -1.17115483e-09] [ 4.45087597e-09 -1.03708706e-09 -1.17115483e-09] [-4.45087597e-09 1.03708706e-09 -1.17115483e-09] [-1.19758438e-09 -1.21920226e-09 1.09306723e-09] [ 1.19758438e-09 1.21920226e-09 1.09306723e-09] [ 1.21920226e-09 -1.19758438e-09 1.09306723e-09] [-1.21920226e-09 1.19758438e-09 1.09306723e-09] [ 1.19758438e-09 -1.21920226e-09 -1.09306723e-09] [-1.19758438e-09 1.21920226e-09 -1.09306723e-09] [-1.21920226e-09 -1.19758438e-09 -1.09306723e-09] [ 1.21920226e-09 1.19758438e-09 -1.09306723e-09] [ 1.19758438e-09 1.21920226e-09 -1.09306723e-09] [-1.19758438e-09 -1.21920226e-09 -1.09306723e-09] [-1.21920226e-09 1.19758438e-09 -1.09306723e-09] [ 1.21920226e-09 -1.19758438e-09 -1.09306723e-09] [-1.19758438e-09 1.21920226e-09 1.09306723e-09] [ 1.19758438e-09 -1.21920226e-09 1.09306723e-09] [ 1.21920226e-09 1.19758438e-09 1.09306723e-09] [-1.21920226e-09 -1.19758438e-09 1.09306723e-09] [-5.51751785e-09 2.34715646e-10 -3.05480743e-09] [ 5.51751785e-09 -2.34715646e-10 -3.05480743e-09] [-2.34715646e-10 -5.51751785e-09 -3.05480743e-09] [ 2.34715646e-10 5.51751785e-09 -3.05480743e-09] [ 5.51751785e-09 2.34715646e-10 3.05480743e-09] [-5.51751785e-09 -2.34715646e-10 3.05480743e-09] [ 2.34715646e-10 -5.51751785e-09 3.05480743e-09] [-2.34715646e-10 5.51751785e-09 3.05480743e-09] [ 5.51751785e-09 -2.34715646e-10 3.05480743e-09] [-5.51751785e-09 2.34715646e-10 3.05480743e-09] [ 2.34715646e-10 5.51751785e-09 3.05480743e-09] [-2.34715646e-10 -5.51751785e-09 3.05480743e-09] [-5.51751785e-09 -2.34715646e-10 -3.05480743e-09] [ 5.51751785e-09 2.34715646e-10 -3.05480743e-09] [-2.34715646e-10 5.51751785e-09 -3.05480743e-09] [ 2.34715646e-10 -5.51751785e-09 -3.05480743e-09]] stress = [3.57383072e-11 3.57383072e-11 2.47223424e-11 1.57328778e-26 6.01717414e-34 3.25937933e-49] energy per atom = -4.421690568220136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0