element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A2B3C6_cP33_221_cd_ag_fh Parameter names: ['a', 'x4', 'x5', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6615', '0.76726461', '0.29201108', '0.23745209'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca', 'Ca', 'O', 'O'] representative atom coordinates = [[0. 0.5 0.5 ] [0.5 0. 0. ] [0. 0. 0. ] [0.29201108 0.29201108 0.29201108] [0.76726461 0.5 0.5 ] [0.23745209 0.5 0. ]] spacegroup = 221 cell = [[7.6615, 0, 0], [0, 7.6615, 0], [0, 0, 7.6615]] ========================================= Step Time Energy fmax BFGS: 0 11:15:12 -201.775661 10.9521 BFGS: 1 11:15:13 -209.681679 5.9644 BFGS: 2 11:15:13 -213.483244 4.1676 BFGS: 3 11:15:13 -215.829262 4.6205 BFGS: 4 11:15:14 -217.342154 4.8332 BFGS: 5 11:15:14 -218.546688 4.9539 BFGS: 6 11:15:14 -219.595100 5.0257 BFGS: 7 11:15:14 -220.553556 5.0680 BFGS: 8 11:15:14 -221.453790 5.0892 BFGS: 9 11:15:14 -222.313013 5.0945 BFGS: 10 11:15:14 -223.141298 5.0872 BFGS: 11 11:15:14 -223.944829 5.0692 BFGS: 12 11:15:14 -224.727530 5.0420 BFGS: 13 11:15:14 -225.491990 5.0089 BFGS: 14 11:15:14 -226.240122 4.9659 BFGS: 15 11:15:15 -226.972690 4.9159 BFGS: 16 11:15:15 -227.690339 4.8591 BFGS: 17 11:15:15 -228.393406 4.7959 BFGS: 18 11:15:15 -229.082023 4.7264 BFGS: 19 11:15:15 -229.756156 4.6507 BFGS: 20 11:15:15 -230.415648 4.5690 BFGS: 21 11:15:15 -231.060255 4.4816 BFGS: 22 11:15:15 -231.689780 4.3933 BFGS: 23 11:15:15 -232.304450 4.2946 BFGS: 24 11:15:15 -232.903312 4.1945 BFGS: 25 11:15:15 -233.485801 4.0850 BFGS: 26 11:15:15 -234.052414 3.9731 BFGS: 27 11:15:15 -234.601562 3.8496 BFGS: 28 11:15:15 -235.131958 3.7191 BFGS: 29 11:15:15 -235.643781 3.5879 BFGS: 30 11:15:15 -236.135818 3.4435 BFGS: 31 11:15:15 -236.607910 3.2957 BFGS: 32 11:15:15 -237.058659 3.1395 BFGS: 33 11:15:15 -237.487208 2.9751 BFGS: 34 11:15:16 -237.892487 2.8032 BFGS: 35 11:15:16 -238.273755 2.6238 BFGS: 36 11:15:16 -238.629894 2.4365 BFGS: 37 11:15:16 -238.959956 2.2411 BFGS: 38 11:15:16 -239.262797 2.0375 BFGS: 39 11:15:16 -239.537438 1.8267 BFGS: 40 11:15:16 -239.782689 1.6080 BFGS: 41 11:15:16 -239.997205 1.3767 BFGS: 42 11:15:17 -240.179263 1.1352 BFGS: 43 11:15:17 -240.327346 0.8830 BFGS: 44 11:15:17 -240.439634 0.6188 BFGS: 45 11:15:17 -240.514464 0.3824 BFGS: 46 11:15:17 -240.549172 0.2449 BFGS: 47 11:15:17 -240.552991 0.1822 BFGS: 48 11:15:17 -240.556359 0.1023 BFGS: 49 11:15:17 -240.559250 0.1083 BFGS: 50 11:15:18 -240.559948 0.0756 BFGS: 51 11:15:18 -240.560203 0.0040 BFGS: 52 11:15:18 -240.560206 0.0013 BFGS: 53 11:15:19 -240.560207 0.0008 BFGS: 54 11:15:19 -240.560207 0.0001 BFGS: 55 11:15:19 -240.560207 0.0000 BFGS: 56 11:15:20 -240.560207 0.0000 BFGS: 57 11:15:20 -240.560207 0.0000 BFGS: 58 11:15:20 -240.560207 0.0000 Minimization converged after 58 steps. Maximum force component: 1.27086247737859e-09 eV/Angstrom Maximum stress component: 1.3315355090483358e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.79637421e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.79637421e-17] [5.00000000e-01 5.79637421e-17 5.79637421e-17] [0.00000000e+00 5.00000000e-01 5.79637421e-17] [5.57349023e-50 5.79637421e-17 5.00000000e-01] [2.12758215e-64 5.79637421e-17 5.79637421e-17] [2.60692096e-01 2.60692096e-01 2.60692096e-01] [7.39307904e-01 7.39307904e-01 2.60692096e-01] [7.39307904e-01 2.60692096e-01 7.39307904e-01] [2.60692096e-01 7.39307904e-01 7.39307904e-01] [2.60692096e-01 2.60692096e-01 7.39307904e-01] [7.39307904e-01 7.39307904e-01 7.39307904e-01] [2.60692096e-01 7.39307904e-01 2.60692096e-01] [7.39307904e-01 2.60692096e-01 2.60692096e-01] [7.35971136e-01 5.00000000e-01 5.00000000e-01] [2.64028864e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.35971136e-01 5.00000000e-01] [5.00000000e-01 2.64028864e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.35971136e-01] [5.00000000e-01 5.00000000e-01 2.64028864e-01] [2.50226080e-01 5.00000000e-01 5.79637421e-17] [7.49773920e-01 5.00000000e-01 5.79637421e-17] [0.00000000e+00 2.50226080e-01 5.00000000e-01] [7.59505525e-36 7.49773920e-01 5.00000000e-01] [5.00000000e-01 5.79637421e-17 2.50226080e-01] [5.00000000e-01 5.79637421e-17 7.49773920e-01] [5.00000000e-01 2.50226080e-01 5.79637421e-17] [5.00000000e-01 7.49773920e-01 5.79637421e-17] [2.50226080e-01 5.79637421e-17 5.00000000e-01] [7.49773920e-01 5.79637421e-17 5.00000000e-01] [0.00000000e+00 5.00000000e-01 7.49773920e-01] [0.00000000e+00 5.00000000e-01 2.50226080e-01]] cellpar = Cell([[7.1409267996247605, 2.6527662202720693e-32, -3.115995754400017e-33], [3.149799023235232e-32, 7.1409267996247605, -2.5674697584768467e-18], [2.9704012469955776e-33, -2.567469758476824e-18, 7.1409267996247605]]) forces = [[ 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] [ 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] [ 1.56278395e-10 1.56278395e-10 1.56278395e-10] [-1.56278395e-10 -1.56278395e-10 1.56278395e-10] [-1.56278395e-10 1.56278395e-10 -1.56278395e-10] [ 1.56278395e-10 -1.56278395e-10 -1.56278395e-10] [ 1.56278395e-10 1.56278395e-10 -1.56278395e-10] [-1.56278395e-10 -1.56278395e-10 -1.56278395e-10] [ 1.56278395e-10 -1.56278395e-10 1.56278395e-10] [-1.56278395e-10 1.56278395e-10 1.56278395e-10] [-1.27086248e-09 -4.72109734e-42 5.54550158e-43] [ 1.27086248e-09 4.72109734e-42 -5.54550158e-43] [-5.60566086e-42 -1.27086248e-09 4.56929621e-28] [ 5.60566086e-42 1.27086248e-09 -4.56929621e-28] [-5.28638872e-43 4.56929621e-28 -1.27086248e-09] [ 5.28638872e-43 -4.56929621e-28 1.27086248e-09] [ 8.23244322e-11 3.05825111e-43 -3.59228695e-44] [-8.23244322e-11 -3.05825111e-43 3.59228695e-44] [ 3.63125717e-43 8.23244322e-11 -2.95991677e-29] [-3.63125717e-43 -8.23244322e-11 2.95991677e-29] [ 3.42443779e-44 -2.95991677e-29 8.23244322e-11] [-3.42443779e-44 2.95991677e-29 -8.23244322e-11] [ 3.63125717e-43 8.23244322e-11 -2.95991677e-29] [-3.63125717e-43 -8.23244322e-11 2.95991677e-29] [ 8.23244322e-11 3.05825111e-43 -3.59228695e-44] [-8.23244322e-11 -3.05825111e-43 3.59228695e-44] [-3.42443779e-44 2.95991677e-29 -8.23244322e-11] [ 3.42443779e-44 -2.95991677e-29 8.23244322e-11]] stress = [-1.33153551e-11 -1.33153551e-11 -1.33153551e-11 -1.34334738e-29 -3.22292377e-34 2.47083682e-53] energy per atom = -7.289703229756063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0