element(s): ['Au', 'Cd'] AFLOW prototype label: AB3_hP24_185_c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3034', '1.0382735', '0.33209138', '0.69930315', '0.32855788', '0.25075418', '0.2921133', '0.57914792', '0.37011597', '0.9222234'] model name: Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Cd', 'Cd', 'Cd', 'Cd'] representative atom coordinates = [[0.32855788 0. 0.75075418] [0. 0. 0.33209138] [0.33333333 0.66666667 0.19930315] [0.2921133 0. 0.07914792] [0.37011597 0. 0.4222234 ]] spacegroup = 185 cell = [[8.3034, 0, 0], [-4.1517, 7.1909553377837, 0], [0, 0, 8.6212]] ========================================= Step Time Energy fmax BFGS: 0 09:05:18 -22.858549 0.4007 BFGS: 1 09:05:19 -22.882551 0.3999 BFGS: 2 09:05:19 -23.051014 0.3889 BFGS: 3 09:05:19 -23.161688 0.3727 BFGS: 4 09:05:19 -23.229213 0.3496 BFGS: 5 09:05:19 -23.271325 0.3185 BFGS: 6 09:05:19 -23.310321 0.3977 BFGS: 7 09:05:19 -23.358984 0.4481 BFGS: 8 09:05:19 -23.418766 0.4751 BFGS: 9 09:05:19 -23.487975 0.4820 BFGS: 10 09:05:20 -23.564139 0.4701 BFGS: 11 09:05:20 -23.644234 0.4394 BFGS: 12 09:05:20 -23.724683 0.3891 BFGS: 13 09:05:20 -23.796453 0.3541 BFGS: 14 09:05:20 -23.855919 0.4524 BFGS: 15 09:05:20 -23.903621 0.5283 BFGS: 16 09:05:20 -23.946342 0.5626 BFGS: 17 09:05:20 -23.997100 0.5358 BFGS: 18 09:05:20 -24.066752 0.4512 BFGS: 19 09:05:20 -24.145010 0.3296 BFGS: 20 09:05:20 -24.208261 0.2015 BFGS: 21 09:05:21 -24.225074 0.1919 BFGS: 22 09:05:21 -24.234956 0.1880 BFGS: 23 09:05:21 -24.255789 0.1887 BFGS: 24 09:05:21 -24.287087 0.1961 BFGS: 25 09:05:21 -24.323380 0.2451 BFGS: 26 09:05:21 -24.365491 0.3002 BFGS: 27 09:05:21 -24.412528 0.3478 BFGS: 28 09:05:21 -24.462922 0.3865 BFGS: 29 09:05:21 -24.509585 0.4121 BFGS: 30 09:05:21 -24.553674 0.4275 BFGS: 31 09:05:22 -24.595573 0.4341 BFGS: 32 09:05:22 -24.635233 0.4323 BFGS: 33 09:05:22 -24.672314 0.4219 BFGS: 34 09:05:22 -24.706267 0.4016 BFGS: 35 09:05:22 -24.736393 0.3689 BFGS: 36 09:05:22 -24.761962 0.3179 BFGS: 37 09:05:22 -24.782614 0.2295 BFGS: 38 09:05:22 -24.794876 0.1599 BFGS: 39 09:05:22 -24.813510 0.0845 BFGS: 40 09:05:22 -24.823342 0.0880 BFGS: 41 09:05:22 -24.828088 0.0822 BFGS: 42 09:05:22 -24.829948 0.0729 BFGS: 43 09:05:23 -24.831755 0.0604 BFGS: 44 09:05:23 -24.834733 0.0680 BFGS: 45 09:05:23 -24.838182 0.0654 BFGS: 46 09:05:23 -24.840675 0.0615 BFGS: 47 09:05:23 -24.842037 0.0663 BFGS: 48 09:05:23 -24.843136 0.0585 BFGS: 49 09:05:23 -24.844313 0.0391 BFGS: 50 09:05:23 -24.845192 0.0180 BFGS: 51 09:05:23 -24.845515 0.0095 BFGS: 52 09:05:23 -24.845560 0.0096 BFGS: 53 09:05:23 -24.845564 0.0097 BFGS: 54 09:05:23 -24.845567 0.0097 BFGS: 55 09:05:23 -24.845574 0.0096 BFGS: 56 09:05:23 -24.845589 0.0089 BFGS: 57 09:05:23 -24.845619 0.0071 BFGS: 58 09:05:23 -24.845658 0.0056 BFGS: 59 09:05:23 -24.845686 0.0036 BFGS: 60 09:05:24 -24.845694 0.0028 BFGS: 61 09:05:24 -24.845695 0.0029 BFGS: 62 09:05:24 -24.845696 0.0028 BFGS: 63 09:05:24 -24.845698 0.0027 BFGS: 64 09:05:24 -24.845703 0.0023 BFGS: 65 09:05:24 -24.845711 0.0019 BFGS: 66 09:05:24 -24.845720 0.0016 BFGS: 67 09:05:24 -24.845724 0.0007 BFGS: 68 09:05:24 -24.845725 0.0001 BFGS: 69 09:05:24 -24.845725 0.0000 BFGS: 70 09:05:24 -24.845725 0.0000 BFGS: 71 09:05:25 -24.845725 0.0000 BFGS: 72 09:05:25 -24.845725 0.0000 BFGS: 73 09:05:25 -24.845725 0.0000 Minimization converged after 73 steps. Maximum force component: 4.477583240257438e-09 eV/Angstrom Maximum stress component: 1.0410640538454362e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[3.69206445e-01 0.00000000e+00 7.80085664e-01] [1.00000000e+00 3.69206445e-01 7.80085664e-01] [6.30793555e-01 6.30793555e-01 7.80085664e-01] [6.30793555e-01 1.03573465e-32 2.80085664e-01] [1.00000000e+00 6.30793555e-01 2.80085664e-01] [3.69206445e-01 3.69206445e-01 2.80085664e-01] [5.34828155e-17 0.00000000e+00 3.47916725e-01] [5.34828155e-17 0.00000000e+00 8.47916725e-01] [3.33333333e-01 6.66666667e-01 7.29926099e-02] [6.66666667e-01 3.33333333e-01 5.72992610e-01] [3.33333333e-01 6.66666667e-01 5.72992610e-01] [6.66666667e-01 3.33333333e-01 7.29926099e-02] [2.73055853e-01 7.65535647e-33 1.15271160e-01] [1.00000000e+00 2.73055853e-01 1.15271160e-01] [7.26944147e-01 7.26944147e-01 1.15271160e-01] [7.26944147e-01 4.50803096e-34 6.15271160e-01] [1.00000000e+00 7.26944147e-01 6.15271160e-01] [2.73055853e-01 2.73055853e-01 6.15271160e-01] [3.34403759e-01 1.32844841e-32 4.35700588e-01] [1.00000000e+00 3.34403759e-01 4.35700588e-01] [6.65596241e-01 6.65596241e-01 4.35700588e-01] [6.65596241e-01 8.55663375e-33 9.35700588e-01] [1.00000000e+00 6.65596241e-01 9.35700588e-01] [3.34403759e-01 3.34403759e-01 9.35700588e-01]] cellpar = Cell([[7.901664471827831, 3.013321951091663e-17, -1.0901971109194131e-38], [-3.9508322359139156, 6.843042164783851, -1.8089543848301645e-36], [-1.0669673349939553e-36, -5.488116289676436e-36, 8.458541737730426]]) forces = [[ 1.62356008e-09 6.19149199e-27 3.00867446e-10] [-8.11780041e-10 1.40604427e-09 3.00867446e-10] [-8.11780039e-10 -1.40604427e-09 3.00867444e-10] [-1.62356008e-09 -6.19149198e-27 3.00867446e-10] [ 8.11780040e-10 -1.40604427e-09 3.00867444e-10] [ 8.11780038e-10 1.40604428e-09 3.00867445e-10] [-2.28453381e-18 -3.95692863e-18 1.47433307e-09] [-2.28453381e-18 -3.95692863e-18 1.47433307e-09] [ 2.85566726e-18 -9.89232158e-19 -5.71316578e-10] [-7.71922557e-19 3.47776930e-19 -5.71316578e-10] [ 1.42783363e-18 -1.48384824e-18 -5.71316578e-10] [-1.42783363e-18 4.94616079e-19 -5.71316578e-10] [-1.16567584e-10 -4.44533756e-28 -4.47758324e-09] [ 5.82837913e-11 -1.00950490e-10 -4.47758324e-09] [ 5.82837919e-11 1.00950491e-10 -4.47758324e-09] [ 1.16567587e-10 -9.89232157e-19 -4.47758324e-09] [-5.82837936e-11 1.00950492e-10 -4.47758324e-09] [-5.82837916e-11 -1.00950488e-10 -4.47758324e-09] [ 1.15244885e-09 -4.94616074e-19 4.06614874e-09] [-5.76224428e-10 9.98049985e-10 4.06614874e-09] [-5.76224426e-10 -9.98049981e-10 4.06614874e-09] [-1.15244885e-09 -4.39489607e-27 4.06614874e-09] [ 5.76224425e-10 -9.98049981e-10 4.06614874e-09] [ 5.76224426e-10 9.98049983e-10 4.06614874e-09]] stress = [ 7.79072568e-11 7.79072568e-11 -1.04106405e-10 1.81359718e-46 6.45601844e-47 -1.08346494e-26] energy per atom = -1.0352385545038603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0