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 13:24:06 -201.775661 10.9521 BFGS: 1 13:24:06 -209.681679 5.9644 BFGS: 2 13:24:06 -213.483244 4.1676 BFGS: 3 13:24:06 -215.829262 4.6205 BFGS: 4 13:24:06 -217.342154 4.8332 BFGS: 5 13:24:06 -218.546688 4.9539 BFGS: 6 13:24:06 -219.595100 5.0257 BFGS: 7 13:24:06 -220.553556 5.0680 BFGS: 8 13:24:06 -221.453790 5.0892 BFGS: 9 13:24:06 -222.313013 5.0945 BFGS: 10 13:24:06 -223.141298 5.0872 BFGS: 11 13:24:06 -223.944829 5.0692 BFGS: 12 13:24:07 -224.727530 5.0420 BFGS: 13 13:24:07 -225.491990 5.0089 BFGS: 14 13:24:07 -226.240122 4.9659 BFGS: 15 13:24:07 -226.972690 4.9159 BFGS: 16 13:24:07 -227.690339 4.8591 BFGS: 17 13:24:08 -228.393406 4.7959 BFGS: 18 13:24:08 -229.082023 4.7264 BFGS: 19 13:24:08 -229.756156 4.6507 BFGS: 20 13:24:09 -230.415648 4.5690 BFGS: 21 13:24:09 -231.060255 4.4816 BFGS: 22 13:24:09 -231.689780 4.3933 BFGS: 23 13:24:10 -232.304450 4.2946 BFGS: 24 13:24:10 -232.903312 4.1945 BFGS: 25 13:24:10 -233.485801 4.0850 BFGS: 26 13:24:10 -234.052414 3.9731 BFGS: 27 13:24:10 -234.601562 3.8496 BFGS: 28 13:24:10 -235.131958 3.7191 BFGS: 29 13:24:10 -235.643781 3.5879 BFGS: 30 13:24:10 -236.135818 3.4435 BFGS: 31 13:24:10 -236.607910 3.2957 BFGS: 32 13:24:10 -237.058659 3.1395 BFGS: 33 13:24:11 -237.487208 2.9751 BFGS: 34 13:24:11 -237.892487 2.8032 BFGS: 35 13:24:11 -238.273755 2.6238 BFGS: 36 13:24:11 -238.629894 2.4365 BFGS: 37 13:24:12 -238.959956 2.2411 BFGS: 38 13:24:12 -239.262797 2.0375 BFGS: 39 13:24:12 -239.537438 1.8267 BFGS: 40 13:24:13 -239.782689 1.6080 BFGS: 41 13:24:13 -239.997205 1.3767 BFGS: 42 13:24:14 -240.179263 1.1352 BFGS: 43 13:24:14 -240.327346 0.8830 BFGS: 44 13:24:14 -240.439634 0.6188 BFGS: 45 13:24:15 -240.514464 0.3824 BFGS: 46 13:24:15 -240.549172 0.2449 BFGS: 47 13:24:15 -240.552991 0.1822 BFGS: 48 13:24:16 -240.556359 0.1023 BFGS: 49 13:24:16 -240.559250 0.1083 BFGS: 50 13:24:16 -240.559948 0.0756 BFGS: 51 13:24:17 -240.560203 0.0040 BFGS: 52 13:24:17 -240.560206 0.0013 BFGS: 53 13:24:17 -240.560207 0.0008 BFGS: 54 13:24:18 -240.560207 0.0001 BFGS: 55 13:24:18 -240.560207 0.0000 BFGS: 56 13:24:18 -240.560207 0.0000 BFGS: 57 13:24:19 -240.560207 0.0000 BFGS: 58 13:24:19 -240.560207 0.0000 Minimization converged after 58 steps. Maximum force component: 1.2709292210450283e-09 eV/Angstrom Maximum stress component: 1.3319158863161799e-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] [2.29962676e-48 5.00000000e-01 5.79637421e-17] [0.00000000e+00 5.79637421e-17 5.00000000e-01] [9.36136146e-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] [3.48091927e-36 2.50226080e-01 5.00000000e-01] [6.18052115e-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] [6.90153430e-36 5.00000000e-01 2.50226080e-01]] cellpar = Cell([[7.140926799624759, 6.639017150054538e-32, -1.3097075712490536e-32], [6.048382874878914e-32, 7.140926799624759, -4.20268448950324e-18], [7.346793603355197e-33, -4.202684489503267e-18, 7.140926799624759]]) 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] [ 1.56295590e-10 1.56295590e-10 1.56295590e-10] [-1.56295590e-10 -1.56295590e-10 1.56295590e-10] [-1.56295590e-10 1.56295590e-10 -1.56295590e-10] [ 1.56295590e-10 -1.56295590e-10 -1.56295590e-10] [ 1.56295590e-10 1.56295590e-10 -1.56295590e-10] [-1.56295590e-10 -1.56295590e-10 -1.56295590e-10] [ 1.56295590e-10 -1.56295590e-10 1.56295590e-10] [-1.56295590e-10 1.56295590e-10 1.56295590e-10] [-1.27092922e-09 2.34716582e-31 2.33099368e-42] [ 1.27092922e-09 2.34716582e-31 2.34716582e-31] [-1.17358291e-31 -1.27092922e-09 7.48220892e-28] [ 1.17358291e-31 1.27092922e-09 -7.47751459e-28] [-3.52074874e-31 7.47986175e-28 -1.27092922e-09] [ 4.69433165e-31 -7.47751459e-28 1.27092922e-09] [ 8.26898628e-11 7.68778927e-43 2.93395728e-32] [-8.26898628e-11 -7.68778936e-43 -1.46697864e-32] [ 2.93395728e-32 8.26898628e-11 -4.86658684e-29] [-1.28360631e-32 -8.26898628e-11 4.86658684e-29] [ 8.50737407e-44 -4.86365288e-29 8.26898628e-11] [-8.50737407e-44 4.86511986e-29 -8.26898628e-11] [ 7.00385207e-43 8.26898628e-11 -4.86952079e-29] [-7.00385207e-43 -8.26898628e-11 4.86658684e-29] [ 8.26898628e-11 -2.93395728e-32 -1.51660324e-43] [-8.26898628e-11 9.16861650e-34 1.51660340e-43] [ 7.33489320e-33 4.86658684e-29 -8.26898628e-11] [-2.56721262e-32 -4.86658684e-29 8.26898628e-11]] stress = [-1.33191589e-11 -1.33191589e-11 -1.33191589e-11 3.34380827e-29 -1.93375426e-33 1.45197494e-50] energy per atom = -7.289703229756058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0