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 16:37:04 -467.528894 0.686429 BFGS: 1 16:37:04 -467.729556 0.554270 BFGS: 2 16:37:05 -468.037308 0.398171 BFGS: 3 16:37:06 -468.103615 0.400125 BFGS: 4 16:37:06 -468.266127 0.240162 BFGS: 5 16:37:07 -468.309721 0.229742 BFGS: 6 16:37:08 -468.349698 0.244063 BFGS: 7 16:37:09 -468.377956 0.232653 BFGS: 8 16:37:09 -468.405577 0.204116 BFGS: 9 16:37:10 -468.419673 0.197531 BFGS: 10 16:37:10 -468.428650 0.193281 BFGS: 11 16:37:10 -468.436511 0.189436 BFGS: 12 16:37:11 -468.443594 0.185611 BFGS: 13 16:37:11 -468.450372 0.181775 BFGS: 14 16:37:12 -468.459126 0.176741 BFGS: 15 16:37:12 -468.471973 0.168890 BFGS: 16 16:37:12 -468.485177 0.160689 BFGS: 17 16:37:13 -468.498369 0.152022 BFGS: 18 16:37:13 -468.510559 0.142708 BFGS: 19 16:37:13 -468.521131 0.132699 BFGS: 20 16:37:14 -468.530384 0.122061 BFGS: 21 16:37:14 -468.539305 0.110965 BFGS: 22 16:37:15 -468.548733 0.099633 BFGS: 23 16:37:15 -468.558857 0.089556 BFGS: 24 16:37:15 -468.569343 0.113807 BFGS: 25 16:37:16 -468.579618 0.124479 BFGS: 26 16:37:16 -468.589110 0.117830 BFGS: 27 16:37:16 -468.592838 0.389208 BFGS: 28 16:37:17 -468.597091 0.139500 BFGS: 29 16:37:17 -468.605315 0.114725 BFGS: 30 16:37:17 -468.610824 0.110649 BFGS: 31 16:37:18 -468.617965 0.110552 BFGS: 32 16:37:18 -468.623884 0.113914 BFGS: 33 16:37:19 -468.628907 0.117664 BFGS: 34 16:37:19 -468.633732 0.121500 BFGS: 35 16:37:20 -468.638505 0.124882 BFGS: 36 16:37:20 -468.642594 0.126991 BFGS: 37 16:37:21 -468.645085 0.126188 BFGS: 38 16:37:21 -468.648110 0.123227 BFGS: 39 16:37:21 -468.650087 0.120574 BFGS: 40 16:37:22 -468.651958 0.118260 BFGS: 41 16:37:22 -468.653586 0.116703 BFGS: 42 16:37:22 -468.655293 0.115150 BFGS: 43 16:37:23 -468.657097 0.113157 BFGS: 44 16:37:23 -468.658968 0.109953 BFGS: 45 16:37:24 -468.661069 0.104332 BFGS: 46 16:37:24 -468.663449 0.097560 BFGS: 47 16:37:25 -468.666910 0.087508 BFGS: 48 16:37:25 -468.670430 0.078474 BFGS: 49 16:37:25 -468.674043 0.070231 BFGS: 50 16:37:26 -468.677650 0.071396 BFGS: 51 16:37:26 -468.681165 0.074220 BFGS: 52 16:37:27 -468.684523 0.074282 BFGS: 53 16:37:27 -468.687666 0.071947 BFGS: 54 16:37:27 -468.690539 0.067449 BFGS: 55 16:37:27 -468.693090 0.060921 BFGS: 56 16:37:28 -468.695263 0.052389 BFGS: 57 16:37:28 -468.696999 0.041734 BFGS: 58 16:37:28 -468.698230 0.028532 BFGS: 59 16:37:28 -468.698856 0.014390 BFGS: 60 16:37:29 -468.698972 0.010015 BFGS: 61 16:37:29 -468.699137 0.004316 BFGS: 62 16:37:29 -468.699156 0.003213 BFGS: 63 16:37:30 -468.699172 0.002975 BFGS: 64 16:37:30 -468.699183 0.002529 BFGS: 65 16:37:30 -468.699190 0.002074 BFGS: 66 16:37:30 -468.699193 0.001787 BFGS: 67 16:37:31 -468.699196 0.001378 BFGS: 68 16:37:31 -468.699198 0.000844 BFGS: 69 16:37:31 -468.699200 0.000612 BFGS: 70 16:37:32 -468.699200 0.000508 BFGS: 71 16:37:32 -468.699200 0.000327 BFGS: 72 16:37:33 -468.699200 0.000139 BFGS: 73 16:37:33 -468.699200 0.000125 BFGS: 74 16:37:33 -468.699200 0.000112 BFGS: 75 16:37:34 -468.699200 0.000093 BFGS: 76 16:37:34 -468.699200 0.000082 BFGS: 77 16:37:34 -468.699200 0.000079 BFGS: 78 16:37:34 -468.699200 0.000059 BFGS: 79 16:37:35 -468.699200 0.000031 BFGS: 80 16:37:35 -468.699200 0.000019 BFGS: 81 16:37:35 -468.699200 0.000009 BFGS: 82 16:37:35 -468.699200 0.000004 BFGS: 83 16:37:36 -468.699200 0.000001 BFGS: 84 16:37:36 -468.699200 0.000001 BFGS: 85 16:37:36 -468.699200 0.000000 BFGS: 86 16:37:37 -468.699200 0.000000 BFGS: 87 16:37:37 -468.699200 0.000000 BFGS: 88 16:37:37 -468.699200 0.000000 BFGS: 89 16:37:38 -468.699200 0.000000 BFGS: 90 16:37:38 -468.699200 0.000000 BFGS: 91 16:37:39 -468.699200 0.000000 BFGS: 92 16:37:39 -468.699200 0.000000 Minimization converged after 92 steps. Maximum force component: 8.040559950489587e-09 eV/Angstrom Maximum stress component: 3.5738875876221573e-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 1.61924275e-34 5.39227094e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.20163887e-33 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 1.00343365e-32 5.39862491e-02] [8.10393308e-01 1.24709728e-33 5.39862491e-02] [0.00000000e+00 1.26605423e-01 8.52765444e-01] [0.00000000e+00 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 1.59628451e-32 1.47234556e-01] [8.73394577e-01 0.00000000e+00 1.47234556e-01] [1.71776222e-34 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 6.13955582e-34 4.76336682e-01] [0.00000000e+00 2.42815564e-01 6.03212132e-01] [0.00000000e+00 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 0.00000000e+00 3.96787868e-01] [3.76165310e-33 3.80614112e-01 6.79254131e-01] [0.00000000e+00 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 1.07442227e-32 3.20745869e-01] [6.19385888e-01 0.00000000e+00 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([[10.038146086715368, 5.059891125801168e-37, -3.6815958401592456e-38], [3.804786060850345e-37, 10.038146086715352, -6.7465252463980325e-18], [-1.2596200479859859e-36, -1.622001359546318e-17, 24.488129517673197]]) forces = [[ 3.75180872e-68 9.89837626e-31 -6.65258752e-49] [-1.23729703e-31 -9.89837626e-31 6.65258752e-49] [ 9.43438987e-31 -7.28495895e-10 -4.80887999e-10] [-9.89837626e-31 7.28495895e-10 -4.80887999e-10] [ 7.28495895e-10 3.19511915e-28 -4.80887999e-10] [-7.28495895e-10 3.19511915e-28 -4.80887999e-10] [-4.94918813e-31 -7.28495895e-10 4.80887999e-10] [ 5.56783665e-31 7.28495895e-10 4.80887999e-10] [-7.28495895e-10 -3.19016996e-28 4.80887999e-10] [ 7.28495895e-10 -3.19016996e-28 4.80887999e-10] [-2.73668310e-46 -2.49706786e-09 3.48033191e-09] [-8.43742133e-47 2.49706786e-09 3.48033191e-09] [ 2.49706786e-09 -2.30524062e-27 3.48033191e-09] [-2.49706786e-09 -2.30524062e-27 3.48033191e-09] [ 8.43742133e-47 -2.49706786e-09 -3.48033191e-09] [ 2.73668310e-46 2.49706786e-09 -3.48033191e-09] [-2.49706786e-09 2.30524062e-27 -3.48033191e-09] [ 2.49706786e-09 2.30524062e-27 -3.48033191e-09] [ 3.71189110e-31 3.48133189e-11 5.67963288e-10] [-3.71189110e-31 -3.48133189e-11 5.67963288e-10] [-3.48133189e-11 -3.75950006e-28 5.67963288e-10] [ 3.48133189e-11 -3.76197465e-28 5.67963288e-10] [ 9.89837626e-31 3.48133189e-11 -5.67963288e-10] [ 2.78953485e-47 -3.48133189e-11 -5.67963288e-10] [ 3.48133189e-11 3.76939843e-28 -5.67963288e-10] [-3.48133189e-11 3.76197465e-28 -5.67963288e-10] [ 1.85594555e-31 2.86976730e-09 -6.65693480e-11] [-1.23729703e-31 -2.86976730e-09 -6.65693480e-11] [-2.86976730e-09 4.35981071e-29 -6.65693480e-11] [ 2.86976730e-09 4.40930259e-29 -6.65693480e-11] [ 1.23729703e-31 2.86976730e-09 6.65693480e-11] [ 1.23729703e-31 -2.86976730e-09 6.65693480e-11] [ 2.86976730e-09 -4.45879447e-29 6.65693480e-11] [-2.86976730e-09 -4.40930259e-29 6.65693480e-11] [-4.94918813e-31 -8.04055995e-09 5.93840623e-09] [ 2.47459407e-31 8.04055995e-09 5.93840623e-09] [ 8.04055995e-09 -3.93288144e-27 5.93840623e-09] [-8.04055995e-09 -3.93337636e-27 5.93840623e-09] [ 7.42378220e-31 -8.04055995e-09 -5.93840623e-09] [ 6.10223203e-46 8.04055995e-09 -5.93840623e-09] [-8.04055995e-09 3.93337636e-27 -5.93840623e-09] [ 8.04055995e-09 3.93238652e-27 -5.93840623e-09] [-6.76952052e-10 7.34388181e-10 -5.96298817e-10] [ 6.76952052e-10 -7.34388181e-10 -5.96298817e-10] [-7.34388181e-10 -6.76952052e-10 -5.96298817e-10] [ 7.34388181e-10 6.76952052e-10 -5.96298817e-10] [ 6.76952052e-10 7.34388181e-10 5.96298817e-10] [-6.76952052e-10 -7.34388181e-10 5.96298817e-10] [ 7.34388181e-10 -6.76952052e-10 5.96298817e-10] [-7.34388181e-10 6.76952052e-10 5.96298817e-10] [ 6.76952052e-10 -7.34388181e-10 5.96298817e-10] [-6.76952052e-10 7.34388181e-10 5.96298817e-10] [ 7.34388181e-10 6.76952052e-10 5.96298817e-10] [-7.34388181e-10 -6.76952052e-10 5.96298817e-10] [-6.76952052e-10 -7.34388181e-10 -5.96298817e-10] [ 6.76952052e-10 7.34388181e-10 -5.96298817e-10] [-7.34388181e-10 6.76952052e-10 -5.96298817e-10] [ 7.34388181e-10 -6.76952052e-10 -5.96298817e-10] [ 1.03708997e-09 -4.45087252e-09 -1.17116575e-09] [-1.03708997e-09 4.45087252e-09 -1.17116575e-09] [ 4.45087252e-09 1.03708997e-09 -1.17116575e-09] [-4.45087252e-09 -1.03708997e-09 -1.17116575e-09] [-1.03708997e-09 -4.45087252e-09 1.17116575e-09] [ 1.03708997e-09 4.45087252e-09 1.17116575e-09] [-4.45087252e-09 1.03708997e-09 1.17116575e-09] [ 4.45087252e-09 -1.03708997e-09 1.17116575e-09] [-1.03708997e-09 4.45087252e-09 1.17116575e-09] [ 1.03708997e-09 -4.45087252e-09 1.17116575e-09] [-4.45087252e-09 -1.03708997e-09 1.17116575e-09] [ 4.45087252e-09 1.03708997e-09 1.17116575e-09] [ 1.03708997e-09 4.45087252e-09 -1.17116575e-09] [-1.03708997e-09 -4.45087252e-09 -1.17116575e-09] [ 4.45087252e-09 -1.03708997e-09 -1.17116575e-09] [-4.45087252e-09 1.03708997e-09 -1.17116575e-09] [-1.19758900e-09 -1.21919679e-09 1.09307384e-09] [ 1.19758900e-09 1.21919679e-09 1.09307384e-09] [ 1.21919679e-09 -1.19758900e-09 1.09307384e-09] [-1.21919679e-09 1.19758900e-09 1.09307384e-09] [ 1.19758900e-09 -1.21919679e-09 -1.09307384e-09] [-1.19758900e-09 1.21919679e-09 -1.09307384e-09] [-1.21919679e-09 -1.19758900e-09 -1.09307384e-09] [ 1.21919679e-09 1.19758900e-09 -1.09307384e-09] [ 1.19758900e-09 1.21919679e-09 -1.09307384e-09] [-1.19758900e-09 -1.21919679e-09 -1.09307384e-09] [-1.21919679e-09 1.19758900e-09 -1.09307384e-09] [ 1.21919679e-09 -1.19758900e-09 -1.09307384e-09] [-1.19758900e-09 1.21919679e-09 1.09307384e-09] [ 1.19758900e-09 -1.21919679e-09 1.09307384e-09] [ 1.21919679e-09 1.19758900e-09 1.09307384e-09] [-1.21919679e-09 -1.19758900e-09 1.09307384e-09] [-5.51745352e-09 2.34600339e-10 -3.05478713e-09] [ 5.51745352e-09 -2.34600339e-10 -3.05478713e-09] [-2.34600339e-10 -5.51745352e-09 -3.05478713e-09] [ 2.34600339e-10 5.51745352e-09 -3.05478713e-09] [ 5.51745352e-09 2.34600339e-10 3.05478713e-09] [-5.51745352e-09 -2.34600339e-10 3.05478713e-09] [ 2.34600339e-10 -5.51745352e-09 3.05478713e-09] [-2.34600339e-10 5.51745352e-09 3.05478713e-09] [ 5.51745352e-09 -2.34600339e-10 3.05478713e-09] [-5.51745352e-09 2.34600339e-10 3.05478713e-09] [ 2.34600339e-10 5.51745352e-09 3.05478713e-09] [-2.34600339e-10 -5.51745352e-09 3.05478713e-09] [-5.51745352e-09 -2.34600339e-10 -3.05478713e-09] [ 5.51745352e-09 2.34600339e-10 -3.05478713e-09] [-2.34600339e-10 5.51745352e-09 -3.05478713e-09] [ 2.34600339e-10 -5.51745352e-09 -3.05478713e-09]] stress = [ 3.57388759e-11 3.57388759e-11 2.47224220e-11 -3.82498036e-26 -1.60457977e-33 2.07307105e-48] energy per atom = -4.42169056822013 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0