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 15:47:18 -7.332721 2.989932 BFGS: 1 15:47:18 -7.723450 3.109439 BFGS: 2 15:47:18 -8.199872 3.244766 BFGS: 3 15:47:18 -8.696368 3.393846 BFGS: 4 15:47:18 -9.212936 3.491218 BFGS: 5 15:47:18 -9.741759 3.556556 BFGS: 6 15:47:18 -10.277087 3.577109 BFGS: 7 15:47:18 -10.810941 3.535956 BFGS: 8 15:47:18 -11.332491 3.411657 BFGS: 9 15:47:18 -11.828383 3.187777 BFGS: 10 15:47:18 -12.278998 2.807918 BFGS: 11 15:47:18 -12.659328 2.260319 BFGS: 12 15:47:18 -12.943203 1.481363 BFGS: 13 15:47:18 -13.084585 0.344705 BFGS: 14 15:47:18 -13.093844 0.239278 BFGS: 15 15:47:18 -13.097679 0.265218 BFGS: 16 15:47:18 -13.171939 0.519372 BFGS: 17 15:47:18 -13.294490 0.751857 BFGS: 18 15:47:18 -13.469921 0.989495 BFGS: 19 15:47:18 -13.705209 1.243742 BFGS: 20 15:47:18 -14.008205 1.497955 BFGS: 21 15:47:18 -14.392653 1.812158 BFGS: 22 15:47:18 -14.875735 2.318122 BFGS: 23 15:47:18 -15.482241 2.925211 BFGS: 24 15:47:18 -16.203637 3.631519 BFGS: 25 15:47:18 -16.978179 4.349973 BFGS: 26 15:47:18 -17.813216 5.072064 BFGS: 27 15:47:18 -18.718561 5.843213 BFGS: 28 15:47:18 -19.691470 6.593982 BFGS: 29 15:47:18 -20.737974 7.345477 BFGS: 30 15:47:18 -21.844085 7.983761 BFGS: 31 15:47:18 -23.012309 8.491149 BFGS: 32 15:47:18 -24.229337 8.771403 BFGS: 33 15:47:18 -25.484800 8.632506 BFGS: 34 15:47:18 -26.785541 7.971015 BFGS: 35 15:47:18 -27.881837 7.137144 BFGS: 36 15:47:18 -28.780336 6.956529 BFGS: 37 15:47:18 -29.524454 6.778821 BFGS: 38 15:47:18 -30.147178 6.656431 BFGS: 39 15:47:18 -30.694052 6.503556 BFGS: 40 15:47:18 -31.216925 6.400879 BFGS: 41 15:47:19 -31.707824 6.062971 BFGS: 42 15:47:19 -32.212570 5.677723 BFGS: 43 15:47:19 -32.664136 5.225037 BFGS: 44 15:47:19 -33.061677 5.399554 BFGS: 45 15:47:19 -33.402820 6.131494 BFGS: 46 15:47:19 -33.603821 5.080976 BFGS: 47 15:47:19 -33.763813 4.893134 BFGS: 48 15:47:19 -33.881108 3.789715 BFGS: 49 15:47:19 -34.001084 3.148839 BFGS: 50 15:47:19 -34.125660 2.663253 BFGS: 51 15:47:19 -34.254065 3.020511 BFGS: 52 15:47:19 -34.378358 3.063512 BFGS: 53 15:47:19 -34.490362 2.884954 BFGS: 54 15:47:19 -34.579923 2.278869 BFGS: 55 15:47:19 -34.639259 1.584763 BFGS: 56 15:47:19 -34.664486 2.098041 BFGS: 57 15:47:19 -34.671034 1.982179 BFGS: 58 15:47:19 -34.704214 1.009380 BFGS: 59 15:47:19 -34.722579 1.385380 BFGS: 60 15:47:19 -34.735100 0.912595 BFGS: 61 15:47:20 -34.750050 1.010031 BFGS: 62 15:47:20 -34.761851 0.937232 BFGS: 63 15:47:20 -34.770805 0.631788 BFGS: 64 15:47:20 -34.775467 0.253683 BFGS: 65 15:47:20 -34.775952 0.043141 BFGS: 66 15:47:20 -34.775999 0.021706 BFGS: 67 15:47:20 -34.776008 0.007734 BFGS: 68 15:47:20 -34.776008 0.001005 BFGS: 69 15:47:20 -34.776008 0.000050 BFGS: 70 15:47:20 -34.776008 0.000015 BFGS: 71 15:47:20 -34.776008 0.000001 BFGS: 72 15:47:21 -34.776008 0.000000 BFGS: 73 15:47:21 -34.776008 0.000000 BFGS: 74 15:47:21 -34.776008 0.000000 Minimization converged after 74 steps. Maximum force component: 3.1425136417773533e-10 eV/Angstrom Maximum stress component: 1.0187055094197931e-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, 3.3973941767795353, 4.974002049184235]) forces = [[ 0.00000000e+00 0.00000000e+00 3.14251364e-10] [ 0.00000000e+00 0.00000000e+00 -3.14251364e-10] [ 0.00000000e+00 0.00000000e+00 -1.44011696e-10] [ 0.00000000e+00 0.00000000e+00 1.44011696e-10]] stress = [ 1.01870551e-10 -2.44465906e-11 -1.43592416e-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