element(s): ['Cd', 'S'] AFLOW prototype label: AB_oP4_59_a_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8752', '1.4140173', '1.0005419', '0.75941261', '0.74332964'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'S'] representative atom coordinates = [[0. 0. 0.75941261] [0. 0.5 0.74332964]] spacegroup = 59 cell = [[3.8752, 0, 0], [0, 5.4796, 0], [0, 0, 3.8773]] ========================================= Step Time Energy fmax BFGS: 0 16:27:24 -7.332721 2.9899 BFGS: 1 16:27:24 -7.723450 3.1094 BFGS: 2 16:27:24 -8.199872 3.2448 BFGS: 3 16:27:24 -8.696368 3.3938 BFGS: 4 16:27:24 -9.212936 3.4912 BFGS: 5 16:27:24 -9.741759 3.5566 BFGS: 6 16:27:24 -10.277087 3.5771 BFGS: 7 16:27:24 -10.810941 3.5360 BFGS: 8 16:27:24 -11.332491 3.4117 BFGS: 9 16:27:24 -11.828383 3.1878 BFGS: 10 16:27:24 -12.278998 2.8079 BFGS: 11 16:27:24 -12.659328 2.2603 BFGS: 12 16:27:24 -12.943203 1.4814 BFGS: 13 16:27:24 -13.084585 0.3447 BFGS: 14 16:27:24 -13.093844 0.2393 BFGS: 15 16:27:24 -13.097679 0.2652 BFGS: 16 16:27:24 -13.171939 0.5194 BFGS: 17 16:27:24 -13.294490 0.7519 BFGS: 18 16:27:24 -13.469921 0.9895 BFGS: 19 16:27:24 -13.705209 1.2437 BFGS: 20 16:27:24 -14.008205 1.4980 BFGS: 21 16:27:24 -14.392653 1.8122 BFGS: 22 16:27:24 -14.875735 2.3181 BFGS: 23 16:27:24 -15.482241 2.9252 BFGS: 24 16:27:24 -16.203637 3.6315 BFGS: 25 16:27:24 -16.978179 4.3500 BFGS: 26 16:27:24 -17.813216 5.0721 BFGS: 27 16:27:24 -18.718561 5.8432 BFGS: 28 16:27:24 -19.691470 6.5940 BFGS: 29 16:27:24 -20.737974 7.3455 BFGS: 30 16:27:24 -21.844085 7.9838 BFGS: 31 16:27:24 -23.012309 8.4911 BFGS: 32 16:27:25 -24.229337 8.7714 BFGS: 33 16:27:25 -25.484800 8.6325 BFGS: 34 16:27:25 -26.785541 7.9710 BFGS: 35 16:27:25 -27.881837 7.1371 BFGS: 36 16:27:25 -28.780336 6.9565 BFGS: 37 16:27:25 -29.524454 6.7788 BFGS: 38 16:27:25 -30.147178 6.6564 BFGS: 39 16:27:25 -30.694052 6.5036 BFGS: 40 16:27:25 -31.216925 6.4009 BFGS: 41 16:27:25 -31.707824 6.0630 BFGS: 42 16:27:25 -32.212570 5.6777 BFGS: 43 16:27:25 -32.664136 5.2250 BFGS: 44 16:27:25 -33.061677 5.3996 BFGS: 45 16:27:25 -33.402820 6.1315 BFGS: 46 16:27:25 -33.603821 5.0810 BFGS: 47 16:27:25 -33.763813 4.8931 BFGS: 48 16:27:25 -33.881108 3.7897 BFGS: 49 16:27:25 -34.001084 3.1488 BFGS: 50 16:27:25 -34.125660 2.6633 BFGS: 51 16:27:25 -34.254065 3.0205 BFGS: 52 16:27:25 -34.378358 3.0635 BFGS: 53 16:27:25 -34.490362 2.8850 BFGS: 54 16:27:25 -34.579923 2.2789 BFGS: 55 16:27:25 -34.639259 1.5848 BFGS: 56 16:27:25 -34.664486 2.0980 BFGS: 57 16:27:25 -34.671034 1.9822 BFGS: 58 16:27:25 -34.704214 1.0094 BFGS: 59 16:27:25 -34.722579 1.3854 BFGS: 60 16:27:26 -34.735100 0.9126 BFGS: 61 16:27:26 -34.750050 1.0100 BFGS: 62 16:27:26 -34.761851 0.9372 BFGS: 63 16:27:26 -34.770805 0.6318 BFGS: 64 16:27:26 -34.775467 0.2537 BFGS: 65 16:27:26 -34.775952 0.0431 BFGS: 66 16:27:26 -34.775999 0.0217 BFGS: 67 16:27:26 -34.776008 0.0077 BFGS: 68 16:27:26 -34.776008 0.0010 BFGS: 69 16:27:26 -34.776008 0.0001 BFGS: 70 16:27:26 -34.776008 0.0000 BFGS: 71 16:27:26 -34.776008 0.0000 BFGS: 72 16:27:26 -34.776008 0.0000 BFGS: 73 16:27:26 -34.776008 0.0000 BFGS: 74 16:27:26 -34.776008 0.0000 Minimization converged after 74 steps. Maximum force component: 3.142211398244333e-10 eV/Angstrom Maximum stress component: 1.0187239484413142e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'S', 'S'] basis = [[0. 0. 0.87781994] [0.5 0.5 0.12218006] [0. 0.5 0.55840576] [0.5 0. 0.44159424]] cellpar = Cell([2.1516296047799868, 3.397394176779536, 4.974002049184232]) forces = [[ 0.00000000e+00 0.00000000e+00 3.14221140e-10] [ 0.00000000e+00 0.00000000e+00 -3.14221140e-10] [ 0.00000000e+00 0.00000000e+00 -1.44055015e-10] [ 0.00000000e+00 0.00000000e+00 1.44055015e-10]] stress = [ 1.01872395e-10 -2.44423272e-11 -1.43566560e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.694002090174786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0