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 09:50:02 -467.528894 0.686429 BFGS: 1 09:50:04 -467.729556 0.554270 BFGS: 2 09:50:04 -468.037308 0.398171 BFGS: 3 09:50:04 -468.103615 0.400125 BFGS: 4 09:50:04 -468.266127 0.240162 BFGS: 5 09:50:04 -468.309721 0.229742 BFGS: 6 09:50:05 -468.349698 0.244063 BFGS: 7 09:50:05 -468.377956 0.232653 BFGS: 8 09:50:05 -468.405577 0.204116 BFGS: 9 09:50:05 -468.419673 0.197531 BFGS: 10 09:50:05 -468.428650 0.193281 BFGS: 11 09:50:05 -468.436511 0.189436 BFGS: 12 09:50:06 -468.443594 0.185611 BFGS: 13 09:50:06 -468.450372 0.181775 BFGS: 14 09:50:06 -468.459126 0.176741 BFGS: 15 09:50:06 -468.471973 0.168890 BFGS: 16 09:50:07 -468.485177 0.160689 BFGS: 17 09:50:08 -468.498369 0.152022 BFGS: 18 09:50:09 -468.510559 0.142708 BFGS: 19 09:50:09 -468.521131 0.132699 BFGS: 20 09:50:10 -468.530384 0.122061 BFGS: 21 09:50:11 -468.539305 0.110965 BFGS: 22 09:50:11 -468.548733 0.099633 BFGS: 23 09:50:12 -468.558857 0.089556 BFGS: 24 09:50:13 -468.569343 0.113807 BFGS: 25 09:50:14 -468.579618 0.124479 BFGS: 26 09:50:15 -468.589110 0.117830 BFGS: 27 09:50:16 -468.592838 0.389208 BFGS: 28 09:50:17 -468.597091 0.139500 BFGS: 29 09:50:17 -468.605315 0.114725 BFGS: 30 09:50:18 -468.610824 0.110649 BFGS: 31 09:50:19 -468.617965 0.110552 BFGS: 32 09:50:20 -468.623884 0.113914 BFGS: 33 09:50:20 -468.628907 0.117664 BFGS: 34 09:50:21 -468.633732 0.121500 BFGS: 35 09:50:21 -468.638505 0.124882 BFGS: 36 09:50:22 -468.642594 0.126991 BFGS: 37 09:50:22 -468.645085 0.126188 BFGS: 38 09:50:23 -468.648110 0.123227 BFGS: 39 09:50:23 -468.650087 0.120574 BFGS: 40 09:50:24 -468.651958 0.118260 BFGS: 41 09:50:24 -468.653586 0.116703 BFGS: 42 09:50:24 -468.655293 0.115150 BFGS: 43 09:50:25 -468.657097 0.113157 BFGS: 44 09:50:25 -468.658968 0.109953 BFGS: 45 09:50:26 -468.661069 0.104332 BFGS: 46 09:50:26 -468.663449 0.097560 BFGS: 47 09:50:27 -468.666910 0.087508 BFGS: 48 09:50:27 -468.670430 0.078474 BFGS: 49 09:50:28 -468.674043 0.070231 BFGS: 50 09:50:29 -468.677650 0.071396 BFGS: 51 09:50:29 -468.681165 0.074220 BFGS: 52 09:50:29 -468.684523 0.074282 BFGS: 53 09:50:30 -468.687666 0.071947 BFGS: 54 09:50:31 -468.690539 0.067449 BFGS: 55 09:50:31 -468.693090 0.060921 BFGS: 56 09:50:32 -468.695263 0.052389 BFGS: 57 09:50:33 -468.696999 0.041734 BFGS: 58 09:50:33 -468.698230 0.028532 BFGS: 59 09:50:34 -468.698856 0.014390 BFGS: 60 09:50:34 -468.698972 0.010015 BFGS: 61 09:50:35 -468.699137 0.004316 BFGS: 62 09:50:36 -468.699156 0.003213 BFGS: 63 09:50:36 -468.699172 0.002975 BFGS: 64 09:50:36 -468.699183 0.002529 BFGS: 65 09:50:37 -468.699190 0.002074 BFGS: 66 09:50:37 -468.699193 0.001787 BFGS: 67 09:50:38 -468.699196 0.001378 BFGS: 68 09:50:38 -468.699198 0.000844 BFGS: 69 09:50:38 -468.699200 0.000612 BFGS: 70 09:50:39 -468.699200 0.000508 BFGS: 71 09:50:40 -468.699200 0.000327 BFGS: 72 09:50:41 -468.699200 0.000139 BFGS: 73 09:50:41 -468.699200 0.000125 BFGS: 74 09:50:41 -468.699200 0.000112 BFGS: 75 09:50:42 -468.699200 0.000093 BFGS: 76 09:50:42 -468.699200 0.000082 BFGS: 77 09:50:42 -468.699200 0.000079 BFGS: 78 09:50:42 -468.699200 0.000059 BFGS: 79 09:50:43 -468.699200 0.000031 BFGS: 80 09:50:43 -468.699200 0.000019 BFGS: 81 09:50:43 -468.699200 0.000009 BFGS: 82 09:50:44 -468.699200 0.000004 BFGS: 83 09:50:45 -468.699200 0.000001 BFGS: 84 09:50:45 -468.699200 0.000001 BFGS: 85 09:50:45 -468.699200 0.000000 BFGS: 86 09:50:46 -468.699200 0.000000 BFGS: 87 09:50:46 -468.699200 0.000000 BFGS: 88 09:50:47 -468.699200 0.000000 BFGS: 89 09:50:47 -468.699200 0.000000 BFGS: 90 09:50:48 -468.699200 0.000000 BFGS: 91 09:50:48 -468.699200 0.000000 BFGS: 92 09:50:48 -468.699200 0.000000 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