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 12:23:02 -22.858549 0.400706 BFGS: 1 12:23:03 -22.882551 0.399871 BFGS: 2 12:23:03 -23.051014 0.388917 BFGS: 3 12:23:03 -23.161688 0.372669 BFGS: 4 12:23:03 -23.229213 0.349609 BFGS: 5 12:23:04 -23.271325 0.318498 BFGS: 6 12:23:04 -23.310321 0.397699 BFGS: 7 12:23:04 -23.358984 0.448123 BFGS: 8 12:23:05 -23.418766 0.475126 BFGS: 9 12:23:05 -23.487975 0.482000 BFGS: 10 12:23:05 -23.564139 0.470062 BFGS: 11 12:23:05 -23.644234 0.439417 BFGS: 12 12:23:06 -23.724683 0.389129 BFGS: 13 12:23:06 -23.796453 0.354095 BFGS: 14 12:23:06 -23.855919 0.452432 BFGS: 15 12:23:07 -23.903621 0.528252 BFGS: 16 12:23:07 -23.946342 0.562641 BFGS: 17 12:23:07 -23.997100 0.535817 BFGS: 18 12:23:08 -24.066752 0.451211 BFGS: 19 12:23:08 -24.145010 0.329565 BFGS: 20 12:23:08 -24.208261 0.201479 BFGS: 21 12:23:08 -24.225074 0.191947 BFGS: 22 12:23:09 -24.234956 0.188017 BFGS: 23 12:23:09 -24.255789 0.188714 BFGS: 24 12:23:09 -24.287087 0.196118 BFGS: 25 12:23:10 -24.323380 0.245077 BFGS: 26 12:23:10 -24.365491 0.300177 BFGS: 27 12:23:10 -24.412528 0.347796 BFGS: 28 12:23:11 -24.462922 0.386489 BFGS: 29 12:23:11 -24.509585 0.412100 BFGS: 30 12:23:11 -24.553674 0.427483 BFGS: 31 12:23:11 -24.595573 0.434064 BFGS: 32 12:23:12 -24.635233 0.432301 BFGS: 33 12:23:12 -24.672314 0.421874 BFGS: 34 12:23:12 -24.706267 0.401599 BFGS: 35 12:23:13 -24.736393 0.368901 BFGS: 36 12:23:13 -24.761962 0.317912 BFGS: 37 12:23:13 -24.782614 0.229548 BFGS: 38 12:23:13 -24.794876 0.159851 BFGS: 39 12:23:14 -24.813510 0.084485 BFGS: 40 12:23:14 -24.823342 0.088001 BFGS: 41 12:23:14 -24.828088 0.082200 BFGS: 42 12:23:15 -24.829948 0.072893 BFGS: 43 12:23:15 -24.831755 0.060366 BFGS: 44 12:23:15 -24.834733 0.068017 BFGS: 45 12:23:16 -24.838182 0.065409 BFGS: 46 12:23:16 -24.840675 0.061485 BFGS: 47 12:23:16 -24.842037 0.066266 BFGS: 48 12:23:16 -24.843136 0.058530 BFGS: 49 12:23:17 -24.844313 0.039074 BFGS: 50 12:23:17 -24.845192 0.017995 BFGS: 51 12:23:17 -24.845515 0.009523 BFGS: 52 12:23:18 -24.845560 0.009553 BFGS: 53 12:23:18 -24.845564 0.009699 BFGS: 54 12:23:18 -24.845567 0.009738 BFGS: 55 12:23:18 -24.845574 0.009598 BFGS: 56 12:23:19 -24.845589 0.008939 BFGS: 57 12:23:19 -24.845619 0.007052 BFGS: 58 12:23:19 -24.845658 0.005608 BFGS: 59 12:23:19 -24.845686 0.003641 BFGS: 60 12:23:20 -24.845694 0.002825 BFGS: 61 12:23:20 -24.845695 0.002870 BFGS: 62 12:23:20 -24.845696 0.002831 BFGS: 63 12:23:21 -24.845698 0.002664 BFGS: 64 12:23:21 -24.845703 0.002264 BFGS: 65 12:23:21 -24.845711 0.001916 BFGS: 66 12:23:21 -24.845720 0.001649 BFGS: 67 12:23:22 -24.845724 0.000705 BFGS: 68 12:23:22 -24.845725 0.000109 BFGS: 69 12:23:22 -24.845725 0.000013 BFGS: 70 12:23:22 -24.845725 0.000001 BFGS: 71 12:23:23 -24.845725 0.000000 BFGS: 72 12:23:23 -24.845725 0.000000 BFGS: 73 12:23:23 -24.845725 0.000000 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