element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 17:10:05 -221.159870 2.503913 BFGS: 1 17:10:05 -221.422598 2.393125 BFGS: 2 17:10:05 -221.769661 2.231664 BFGS: 3 17:10:05 -222.091778 2.062230 BFGS: 4 17:10:06 -222.387812 1.884526 BFGS: 5 17:10:06 -222.656761 1.698300 BFGS: 6 17:10:06 -222.896865 1.503208 BFGS: 7 17:10:06 -223.123875 1.301587 BFGS: 8 17:10:06 -223.303307 1.087932 BFGS: 9 17:10:07 -223.449796 0.864467 BFGS: 10 17:10:07 -223.562310 0.630895 BFGS: 11 17:10:08 -223.678451 0.394236 BFGS: 12 17:10:08 -223.752191 0.145359 BFGS: 13 17:10:08 -223.758161 0.008402 BFGS: 14 17:10:08 -223.758097 0.000096 BFGS: 15 17:10:08 -223.758123 0.000002 BFGS: 16 17:10:08 -223.758127 0.000001 BFGS: 17 17:10:08 -223.758098 0.000002 BFGS: 18 17:10:08 -223.758137 0.000002 BFGS: 19 17:10:08 -223.758136 0.000002 BFGS: 20 17:10:08 -223.758113 0.000005 BFGS: 21 17:10:08 -223.758127 0.000001 BFGS: 22 17:10:08 -223.758098 0.000002 BFGS: 23 17:10:08 -223.758137 0.000002 BFGS: 24 17:10:08 -223.758136 0.000002 BFGS: 25 17:10:08 -223.758112 0.000005 BFGS: 26 17:10:08 -223.758127 0.000001 BFGS: 27 17:10:08 -223.758098 0.000002 BFGS: 28 17:10:09 -223.758137 0.000002 BFGS: 29 17:10:09 -223.758135 0.000002 BFGS: 30 17:10:09 -223.758123 0.000002 BFGS: 31 17:10:09 -223.758127 0.000001 BFGS: 32 17:10:09 -223.758096 0.000002 BFGS: 33 17:10:09 -223.758138 0.000002 BFGS: 34 17:10:09 -223.758135 0.000002 BFGS: 35 17:10:09 -223.758125 0.000001 BFGS: 36 17:10:09 -223.758126 0.000001 BFGS: 37 17:10:09 -223.758136 0.000002 BFGS: 38 17:10:09 -223.758100 0.000001 BFGS: 39 17:10:09 -223.758134 0.000001 BFGS: 40 17:10:09 -223.758100 0.000001 BFGS: 41 17:10:09 -223.758134 0.000001 BFGS: 42 17:10:09 -223.758096 0.000002 BFGS: 43 17:10:09 -223.758135 0.000002 BFGS: 44 17:10:09 -223.758134 0.000001 BFGS: 45 17:10:09 -223.758096 0.000002 BFGS: 46 17:10:09 -223.758135 0.000001 BFGS: 47 17:10:09 -223.758097 0.000002 BFGS: 48 17:10:09 -223.758135 0.000002 BFGS: 49 17:10:09 -223.758134 0.000001 BFGS: 50 17:10:10 -223.758096 0.000002 BFGS: 51 17:10:10 -223.758135 0.000001 BFGS: 52 17:10:10 -223.758097 0.000002 BFGS: 53 17:10:10 -223.758135 0.000002 BFGS: 54 17:10:10 -223.758134 0.000001 BFGS: 55 17:10:10 -223.758096 0.000002 BFGS: 56 17:10:10 -223.758135 0.000001 BFGS: 57 17:10:10 -223.758097 0.000002 BFGS: 58 17:10:10 -223.758135 0.000002 BFGS: 59 17:10:10 -223.758097 0.000002 BFGS: 60 17:10:10 -223.758135 0.000002 BFGS: 61 17:10:10 -223.758134 0.000001 BFGS: 62 17:10:10 -223.758096 0.000002 BFGS: 63 17:10:10 -223.758135 0.000001 BFGS: 64 17:10:10 -223.758097 0.000002 BFGS: 65 17:10:10 -223.758135 0.000002 BFGS: 66 17:10:10 -223.758134 0.000001 BFGS: 67 17:10:10 -223.758096 0.000002 BFGS: 68 17:10:10 -223.758135 0.000001 BFGS: 69 17:10:11 -223.758097 0.000002 BFGS: 70 17:10:11 -223.758135 0.000002 BFGS: 71 17:10:11 -223.758134 0.000001 BFGS: 72 17:10:11 -223.758096 0.000002 BFGS: 73 17:10:11 -223.758135 0.000001 BFGS: 74 17:10:11 -223.758097 0.000002 BFGS: 75 17:10:11 -223.758135 0.000002 BFGS: 76 17:10:11 -223.758097 0.000002 BFGS: 77 17:10:11 -223.758135 0.000002 BFGS: 78 17:10:11 -223.758134 0.000001 BFGS: 79 17:10:11 -223.758096 0.000002 BFGS: 80 17:10:11 -223.758135 0.000001 BFGS: 81 17:10:11 -223.758097 0.000002 BFGS: 82 17:10:11 -223.758135 0.000002 BFGS: 83 17:10:11 -223.758134 0.000001 BFGS: 84 17:10:11 -223.758096 0.000002 BFGS: 85 17:10:11 -223.758135 0.000001 BFGS: 86 17:10:11 -223.758097 0.000002 BFGS: 87 17:10:11 -223.758135 0.000002 BFGS: 88 17:10:11 -223.758134 0.000001 BFGS: 89 17:10:11 -223.758096 0.000002 BFGS: 90 17:10:11 -223.758135 0.000001 BFGS: 91 17:10:11 -223.758097 0.000002 BFGS: 92 17:10:11 -223.758135 0.000002 BFGS: 93 17:10:11 -223.758097 0.000002 BFGS: 94 17:10:11 -223.758135 0.000002 BFGS: 95 17:10:11 -223.758134 0.000001 BFGS: 96 17:10:11 -223.758096 0.000002 BFGS: 97 17:10:12 -223.758135 0.000001 BFGS: 98 17:10:12 -223.758097 0.000002 BFGS: 99 17:10:12 -223.758135 0.000002 BFGS: 100 17:10:12 -223.758134 0.000001 BFGS: 101 17:10:12 -223.758096 0.000002 BFGS: 102 17:10:12 -223.758135 0.000001 BFGS: 103 17:10:12 -223.758097 0.000002 BFGS: 104 17:10:12 -223.758135 0.000002 BFGS: 105 17:10:12 -223.758134 0.000001 BFGS: 106 17:10:12 -223.758096 0.000002 BFGS: 107 17:10:12 -223.758135 0.000001 BFGS: 108 17:10:12 -223.758097 0.000002 BFGS: 109 17:10:12 -223.758135 0.000002 BFGS: 110 17:10:12 -223.758097 0.000002 BFGS: 111 17:10:12 -223.758135 0.000002 BFGS: 112 17:10:12 -223.758134 0.000001 BFGS: 113 17:10:12 -223.758096 0.000002 BFGS: 114 17:10:12 -223.758135 0.000001 BFGS: 115 17:10:12 -223.758097 0.000002 BFGS: 116 17:10:12 -223.758135 0.000002 BFGS: 117 17:10:12 -223.758134 0.000001 BFGS: 118 17:10:12 -223.758096 0.000002 BFGS: 119 17:10:12 -223.758135 0.000001 BFGS: 120 17:10:12 -223.758097 0.000002 BFGS: 121 17:10:13 -223.758135 0.000002 BFGS: 122 17:10:13 -223.758134 0.000001 BFGS: 123 17:10:13 -223.758096 0.000002 BFGS: 124 17:10:13 -223.758135 0.000001 BFGS: 125 17:10:14 -223.758097 0.000002 BFGS: 126 17:10:14 -223.758135 0.000002 BFGS: 127 17:10:14 -223.758097 0.000002 BFGS: 128 17:10:14 -223.758135 0.000002 BFGS: 129 17:10:14 -223.758134 0.000001 BFGS: 130 17:10:15 -223.758096 0.000002 BFGS: 131 17:10:15 -223.758135 0.000001 BFGS: 132 17:10:15 -223.758097 0.000002 BFGS: 133 17:10:16 -223.758135 0.000002 BFGS: 134 17:10:16 -223.758134 0.000001 BFGS: 135 17:10:16 -223.758096 0.000002 BFGS: 136 17:10:16 -223.758135 0.000001 BFGS: 137 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9942 17:14:21 -223.758135 0.000002 BFGS: 9943 17:14:21 -223.758134 0.000001 BFGS: 9944 17:14:21 -223.758096 0.000002 BFGS: 9945 17:14:21 -223.758135 0.000001 BFGS: 9946 17:14:21 -223.758097 0.000002 BFGS: 9947 17:14:21 -223.758135 0.000002 BFGS: 9948 17:14:21 -223.758134 0.000001 BFGS: 9949 17:14:21 -223.758096 0.000002 BFGS: 9950 17:14:21 -223.758135 0.000001 BFGS: 9951 17:14:21 -223.758097 0.000002 BFGS: 9952 17:14:21 -223.758135 0.000002 BFGS: 9953 17:14:22 -223.758097 0.000002 BFGS: 9954 17:14:22 -223.758135 0.000002 BFGS: 9955 17:14:22 -223.758134 0.000001 BFGS: 9956 17:14:22 -223.758096 0.000002 BFGS: 9957 17:14:22 -223.758135 0.000001 BFGS: 9958 17:14:22 -223.758097 0.000002 BFGS: 9959 17:14:22 -223.758135 0.000002 BFGS: 9960 17:14:22 -223.758134 0.000001 BFGS: 9961 17:14:22 -223.758096 0.000002 BFGS: 9962 17:14:22 -223.758135 0.000001 BFGS: 9963 17:14:22 -223.758097 0.000002 BFGS: 9964 17:14:22 -223.758135 0.000002 BFGS: 9965 17:14:22 -223.758134 0.000001 BFGS: 9966 17:14:22 -223.758096 0.000002 BFGS: 9967 17:14:22 -223.758135 0.000001 BFGS: 9968 17:14:22 -223.758097 0.000002 BFGS: 9969 17:14:22 -223.758135 0.000002 BFGS: 9970 17:14:22 -223.758097 0.000002 BFGS: 9971 17:14:22 -223.758135 0.000002 BFGS: 9972 17:14:22 -223.758134 0.000001 BFGS: 9973 17:14:22 -223.758096 0.000002 BFGS: 9974 17:14:22 -223.758135 0.000001 BFGS: 9975 17:14:22 -223.758097 0.000002 BFGS: 9976 17:14:22 -223.758135 0.000002 BFGS: 9977 17:14:22 -223.758134 0.000001 BFGS: 9978 17:14:22 -223.758096 0.000002 BFGS: 9979 17:14:22 -223.758135 0.000001 BFGS: 9980 17:14:22 -223.758097 0.000002 BFGS: 9981 17:14:22 -223.758135 0.000002 BFGS: 9982 17:14:22 -223.758134 0.000001 BFGS: 9983 17:14:22 -223.758096 0.000002 BFGS: 9984 17:14:22 -223.758135 0.000001 BFGS: 9985 17:14:22 -223.758097 0.000002 BFGS: 9986 17:14:22 -223.758135 0.000002 BFGS: 9987 17:14:22 -223.758097 0.000002 BFGS: 9988 17:14:22 -223.758135 0.000002 BFGS: 9989 17:14:22 -223.758134 0.000001 BFGS: 9990 17:14:22 -223.758096 0.000002 BFGS: 9991 17:14:22 -223.758135 0.000001 BFGS: 9992 17:14:22 -223.758097 0.000002 BFGS: 9993 17:14:22 -223.758135 0.000002 BFGS: 9994 17:14:22 -223.758134 0.000001 BFGS: 9995 17:14:22 -223.758096 0.000002 BFGS: 9996 17:14:22 -223.758135 0.000001 BFGS: 9997 17:14:22 -223.758097 0.000002 BFGS: 9998 17:14:22 -223.758135 0.000002 BFGS: 9999 17:14:22 -223.758134 0.000001 BFGS: 10000 17:14:22 -223.758096 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.9031833125537472e-27 eV/Angstrom Maximum stress component: 2.9874790734228017e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.59679551e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.60357259e-32]] cellpar = Cell([[4.349587984080122, 1.0462593138673833e-32, -1.177128810823272e-31], [-1.0208676578526245e-31, 4.349587984080122, -9.300346051219332e-18], [1.184845414236575e-31, -9.300346051219408e-18, 4.349587984080122]]) forces = [[ 4.94095668e-28 7.31993582e-28 -2.42472874e-28] [ 1.28098877e-28 -3.88871590e-28 -2.19598075e-28] [ 3.75146711e-28 7.50293421e-28 2.37897914e-28] [ 1.55548636e-28 -7.41143502e-28 1.09799037e-28] [-1.28098877e-28 1.49143692e-27 1.82998395e-28] [-2.37897914e-28 -1.90318331e-27 2.47047834e-28] [ 2.83647513e-28 -1.64698556e-27 3.20247192e-29] [-4.80370788e-28 7.41143502e-28 1.43196244e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.98747907e-07 -2.98747907e-07 -2.98747907e-07 -4.56562980e-25 -7.38383327e-33 2.20358177e-50] energy per atom = -18.64650799108499 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0