element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 19:00:25 -697.521798 1.9572 BFGS: 1 19:00:25 -698.453033 1.2733 BFGS: 2 19:00:25 -699.167378 0.3033 BFGS: 3 19:00:25 -699.197886 0.2415 BFGS: 4 19:00:25 -699.219216 0.1920 BFGS: 5 19:00:25 -699.236946 0.1483 BFGS: 6 19:00:25 -699.245766 0.1284 BFGS: 7 19:00:25 -699.255024 0.1432 BFGS: 8 19:00:25 -699.264540 0.1640 BFGS: 9 19:00:25 -699.279383 0.1764 BFGS: 10 19:00:25 -699.297071 0.1774 BFGS: 11 19:00:25 -699.313800 0.1629 BFGS: 12 19:00:25 -699.327530 0.1844 BFGS: 13 19:00:25 -699.346059 0.1987 BFGS: 14 19:00:25 -699.383826 0.2977 BFGS: 15 19:00:25 -699.419515 0.3339 BFGS: 16 19:00:25 -699.449563 0.3108 BFGS: 17 19:00:25 -699.478779 0.2197 BFGS: 18 19:00:25 -699.493571 0.1290 BFGS: 19 19:00:25 -699.497315 0.1305 BFGS: 20 19:00:25 -699.499370 0.1272 BFGS: 21 19:00:25 -699.501167 0.1234 BFGS: 22 19:00:25 -699.502768 0.1196 BFGS: 23 19:00:25 -699.507341 0.1164 BFGS: 24 19:00:25 -699.509850 0.1118 BFGS: 25 19:00:25 -699.516536 0.1141 BFGS: 26 19:00:25 -699.522854 0.1398 BFGS: 27 19:00:25 -699.529111 0.1368 BFGS: 28 19:00:25 -699.535223 0.1114 BFGS: 29 19:00:25 -699.543670 0.0827 BFGS: 30 19:00:25 -699.549646 0.0712 BFGS: 31 19:00:25 -699.550977 0.0642 BFGS: 32 19:00:25 -699.551893 0.0723 BFGS: 33 19:00:25 -699.552556 0.0735 BFGS: 34 19:00:25 -699.553314 0.0713 BFGS: 35 19:00:25 -699.554232 0.0746 BFGS: 36 19:00:25 -699.555526 0.0774 BFGS: 37 19:00:25 -699.558938 0.0786 BFGS: 38 19:00:25 -699.562079 0.0917 BFGS: 39 19:00:25 -699.565687 0.1029 BFGS: 40 19:00:25 -699.569454 0.0999 BFGS: 41 19:00:25 -699.575174 0.0839 BFGS: 42 19:00:25 -699.577951 0.0565 BFGS: 43 19:00:25 -699.579638 0.0362 BFGS: 44 19:00:25 -699.580043 0.0378 BFGS: 45 19:00:25 -699.579256 0.0387 BFGS: 46 19:00:25 -699.581301 0.0601 BFGS: 47 19:00:25 -699.585516 0.0810 BFGS: 48 19:00:25 -699.588111 0.0820 BFGS: 49 19:00:25 -699.589924 0.0568 BFGS: 50 19:00:25 -699.590533 0.0145 BFGS: 51 19:00:25 -699.590648 0.0024 BFGS: 52 19:00:25 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0.0000 BFGS: 9952 19:01:52 -699.589249 0.0000 BFGS: 9953 19:01:52 -699.589250 0.0000 BFGS: 9954 19:01:52 -699.589246 0.0000 BFGS: 9955 19:01:52 -699.589250 0.0000 BFGS: 9956 19:01:52 -699.589246 0.0000 BFGS: 9957 19:01:52 -699.589250 0.0000 BFGS: 9958 19:01:52 -699.589248 0.0000 BFGS: 9959 19:01:52 -699.589247 0.0000 BFGS: 9960 19:01:52 -699.589251 0.0000 BFGS: 9961 19:01:52 -699.589246 0.0000 BFGS: 9962 19:01:52 -699.589248 0.0000 BFGS: 9963 19:01:52 -699.589250 0.0000 BFGS: 9964 19:01:52 -699.589247 0.0000 BFGS: 9965 19:01:52 -699.589252 0.0000 BFGS: 9966 19:01:52 -699.589246 0.0000 BFGS: 9967 19:01:52 -699.589248 0.0000 BFGS: 9968 19:01:52 -699.589237 0.0000 BFGS: 9969 19:01:52 -699.589247 0.0000 BFGS: 9970 19:01:52 -699.589248 0.0000 BFGS: 9971 19:01:52 -699.589248 0.0000 BFGS: 9972 19:01:52 -699.589248 0.0000 BFGS: 9973 19:01:52 -699.589250 0.0000 BFGS: 9974 19:01:52 -699.589248 0.0000 BFGS: 9975 19:01:52 -699.589246 0.0000 BFGS: 9976 19:01:52 -699.589240 0.0000 BFGS: 9977 19:01:52 -699.589247 0.0000 BFGS: 9978 19:01:52 -699.589248 0.0000 BFGS: 9979 19:01:52 -699.589246 0.0000 BFGS: 9980 19:01:52 -699.589238 0.0000 BFGS: 9981 19:01:52 -699.589253 0.0000 BFGS: 9982 19:01:52 -699.589247 0.0000 BFGS: 9983 19:01:52 -699.589248 0.0000 BFGS: 9984 19:01:52 -699.589247 0.0000 BFGS: 9985 19:01:52 -699.589247 0.0000 BFGS: 9986 19:01:52 -699.589250 0.0000 BFGS: 9987 19:01:52 -699.589248 0.0000 BFGS: 9988 19:01:52 -699.589247 0.0000 BFGS: 9989 19:01:52 -699.589250 0.0000 BFGS: 9990 19:01:52 -699.589246 0.0000 BFGS: 9991 19:01:52 -699.589248 0.0000 BFGS: 9992 19:01:52 -699.589250 0.0000 BFGS: 9993 19:01:52 -699.589247 0.0000 BFGS: 9994 19:01:52 -699.589247 0.0000 BFGS: 9995 19:01:52 -699.589251 0.0000 BFGS: 9996 19:01:52 -699.589246 0.0000 BFGS: 9997 19:01:52 -699.589253 0.0000 BFGS: 9998 19:01:52 -699.589246 0.0000 BFGS: 9999 19:01:52 -699.589249 0.0000 BFGS: 10000 19:01:52 -699.589248 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.2835312476477232e-06 eV/Angstrom Maximum stress component: 9.339330783638242e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.33927278e-01 3.74736262e-02 1.24049735e-01] [6.66072722e-01 4.62526374e-01 6.24049735e-01] [1.66072722e-01 3.74736262e-02 3.75950265e-01] [3.33927278e-01 4.62526374e-01 8.75950265e-01] [1.66072722e-01 9.62526374e-01 8.75950265e-01] [3.33927278e-01 5.37473626e-01 3.75950265e-01] [8.33927278e-01 9.62526374e-01 6.24049735e-01] [6.66072722e-01 5.37473626e-01 1.24049735e-01] [6.04126934e-01 2.94416490e-01 5.05207452e-02] [8.95873066e-01 2.05583510e-01 5.50520745e-01] [3.95873066e-01 2.94416490e-01 4.49479255e-01] [1.04126934e-01 2.05583510e-01 9.49479255e-01] [3.95873066e-01 7.05583510e-01 9.49479255e-01] [1.04126934e-01 7.94416490e-01 4.49479255e-01] [6.04126934e-01 7.05583510e-01 5.50520745e-01] [8.95873066e-01 7.94416490e-01 5.05207452e-02] [8.78335812e-01 3.76681969e-01 9.25820505e-01] [6.21664188e-01 1.23318031e-01 4.25820505e-01] [1.21664188e-01 3.76681969e-01 5.74179495e-01] [3.78335812e-01 1.23318031e-01 7.41794945e-02] [1.21664188e-01 6.23318031e-01 7.41794945e-02] [3.78335812e-01 8.76681969e-01 5.74179495e-01] [8.78335812e-01 6.23318031e-01 4.25820505e-01] [6.21664188e-01 8.76681969e-01 9.25820505e-01] [5.07424490e-32 7.05582498e-01 2.50000000e-01] [5.00000000e-01 7.94417502e-01 7.50000000e-01] [0.00000000e+00 2.94417502e-01 7.50000000e-01] [5.00000000e-01 2.05582498e-01 2.50000000e-01] [1.98569243e-01 8.57592847e-02 7.02001908e-02] [3.01430757e-01 4.14240715e-01 5.70200191e-01] [8.01430757e-01 8.57592847e-02 4.29799809e-01] [6.98569243e-01 4.14240715e-01 9.29799809e-01] [8.01430757e-01 9.14240715e-01 9.29799809e-01] [6.98569243e-01 5.85759285e-01 4.29799809e-01] [1.98569243e-01 9.14240715e-01 5.70200191e-01] [3.01430757e-01 5.85759285e-01 7.02001908e-02]] cellpar = Cell([[8.678826972719857, 1.626404901882537e-36, 0.0], [-1.0844749131729583e-35, 10.285026395575338, 0.0], [0.0, 0.0, 4.882568201486429]]) forces = [[ 2.73532958e-07 -5.00959029e-08 1.51170825e-07] [-2.73532958e-07 5.00959029e-08 1.51170825e-07] [-2.73532958e-07 -5.00959029e-08 -1.51170825e-07] [ 2.73532958e-07 5.00959029e-08 -1.51170825e-07] [-2.73532958e-07 5.00959029e-08 -1.51170825e-07] [ 2.73532958e-07 -5.00959029e-08 -1.51170825e-07] [ 2.73532958e-07 5.00959029e-08 1.51170825e-07] [-2.73532958e-07 -5.00959029e-08 1.51170825e-07] [-1.21472661e-07 1.74734654e-07 -5.59522329e-07] [ 1.21472661e-07 -1.74734654e-07 -5.59522329e-07] [ 1.21472661e-07 1.74734654e-07 5.59522329e-07] [-1.21472661e-07 -1.74734654e-07 5.59522329e-07] [ 1.21472661e-07 -1.74734654e-07 5.59522329e-07] [-1.21472661e-07 1.74734654e-07 5.59522329e-07] [-1.21472661e-07 -1.74734654e-07 -5.59522329e-07] [ 1.21472661e-07 1.74734654e-07 -5.59522329e-07] [-1.91302089e-07 6.10121697e-07 1.32876537e-07] [ 1.91302089e-07 -6.10121697e-07 1.32876537e-07] [ 1.91302089e-07 6.10121697e-07 -1.32876537e-07] [-1.91302089e-07 -6.10121697e-07 -1.32876537e-07] [ 1.91302089e-07 -6.10121697e-07 -1.32876537e-07] [-1.91302089e-07 6.10121697e-07 -1.32876537e-07] [-1.91302089e-07 -6.10121697e-07 1.32876537e-07] [ 1.91302089e-07 6.10121697e-07 1.32876537e-07] [ 6.21118411e-43 -5.89061044e-07 0.00000000e+00] [ 7.17895741e-24 5.89061044e-07 0.00000000e+00] [-6.21118411e-43 5.89061044e-07 0.00000000e+00] [-7.17895741e-24 -5.89061044e-07 0.00000000e+00] [ 1.03912643e-06 -1.28353125e-06 2.18259167e-07] [-1.03912643e-06 1.28353125e-06 2.18259167e-07] [-1.03912643e-06 -1.28353125e-06 -2.18259167e-07] [ 1.03912643e-06 1.28353125e-06 -2.18259167e-07] [-1.03912643e-06 1.28353125e-06 -2.18259167e-07] [ 1.03912643e-06 -1.28353125e-06 -2.18259167e-07] [ 1.03912643e-06 1.28353125e-06 2.18259167e-07] [-1.03912643e-06 -1.28353125e-06 2.18259167e-07]] stress = [ 4.40189784e-08 -9.33933078e-08 1.10686492e-08 0.00000000e+00 0.00000000e+00 -7.23975612e-29] energy per atom = -19.43303465307955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0