element(s): ['As'] AFLOW prototype label: A_tI4_139_e Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7658', '4.1138911', '0.89042163'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['As'] representative atom coordinates = [[0. 0. 0.89042163]] spacegroup = 139 cell = [[2.7658, 0, 0], [0, 2.7658, 0], [0, 0, 11.3782]] ========================================= Step Time Energy fmax BFGS: 0 17:10:22 -43.057413 18.5703 BFGS: 1 17:10:22 -45.550002 19.5522 BFGS: 2 17:10:22 -48.080631 20.5726 BFGS: 3 17:10:22 -50.728076 21.6393 BFGS: 4 17:10:22 -53.125706 22.3134 BFGS: 5 17:10:22 -55.663488 22.8919 BFGS: 6 17:10:22 -58.283265 23.2650 BFGS: 7 17:10:22 -61.059784 23.4247 BFGS: 8 17:10:22 -63.964744 23.0801 BFGS: 9 17:10:22 -66.706200 22.1042 BFGS: 10 17:10:22 -68.975068 20.2918 BFGS: 11 17:10:22 -71.149290 17.9420 BFGS: 12 17:10:22 -73.302001 20.4777 BFGS: 13 17:10:22 -75.590892 23.4001 BFGS: 14 17:10:22 -77.575866 28.6585 BFGS: 15 17:10:22 -79.427417 33.0736 BFGS: 16 17:10:22 -81.557331 36.1731 BFGS: 17 17:10:22 -83.987736 38.2505 BFGS: 18 17:10:22 -86.487827 39.6601 BFGS: 19 17:10:22 -89.001502 40.4859 BFGS: 20 17:10:22 -91.515019 40.7898 BFGS: 21 17:10:22 -94.007661 40.1652 BFGS: 22 17:10:22 -96.320281 38.4914 BFGS: 23 17:10:22 -98.335241 35.9706 BFGS: 24 17:10:22 -100.060706 32.8874 BFGS: 25 17:10:22 -101.537263 29.2078 BFGS: 26 17:10:22 -102.801696 25.0482 BFGS: 27 17:10:22 -103.883421 20.3132 BFGS: 28 17:10:22 -104.803804 14.9270 BFGS: 29 17:10:22 -105.568292 11.0980 BFGS: 30 17:10:22 -106.131548 10.3038 BFGS: 31 17:10:22 -106.388518 7.7521 BFGS: 32 17:10:22 -106.420326 8.4439 BFGS: 33 17:10:22 -106.441454 10.5127 BFGS: 34 17:10:22 -106.460369 11.2123 BFGS: 35 17:10:22 -106.562241 13.5316 BFGS: 36 17:10:22 -106.704345 13.4411 BFGS: 37 17:10:22 -106.958016 8.5605 BFGS: 38 17:10:22 -107.065491 3.0817 BFGS: 39 17:10:22 -107.085677 0.4163 BFGS: 40 17:10:22 -107.086721 0.0552 BFGS: 41 17:10:22 -107.086746 0.0104 BFGS: 42 17:10:22 -107.086747 0.0008 BFGS: 43 17:10:22 -107.086747 0.0001 BFGS: 44 17:10:22 -107.086747 0.0000 BFGS: 45 17:10:22 -107.086747 0.0000 Minimization converged after 45 steps. Maximum force component: 2.3609999155431394e-09 eV/Angstrom Maximum stress component: 4.5560284792965103e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As'] basis = [[2.54401415e-32 1.29825816e-31 8.57631413e-01] [3.22877278e-32 0.00000000e+00 1.42368587e-01] [5.00000000e-01 5.00000000e-01 3.57631413e-01] [5.00000000e-01 5.00000000e-01 6.42368587e-01]] cellpar = Cell([[2.278613365491032, 3.871526335399515e-34, -4.957939211876425e-32], [4.42557759164942e-36, 2.2786133654910317, -1.126981172345629e-16], [-9.634744109841773e-33, -7.516201266662802e-16, 7.907894937478478]]) forces = [[-2.87657211e-42 -2.24405619e-25 2.36099992e-09] [-2.24688625e-31 2.24405492e-25 -2.36099992e-09] [-2.87657211e-42 -2.24405815e-25 2.36099992e-09] [-1.12344313e-31 2.24405590e-25 -2.36099992e-09]] stress = [ 9.93102281e-11 9.93102281e-11 4.55602848e-10 4.87076687e-25 -6.56469320e-42 -6.85934692e-57] energy per atom = -26.771686654521254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0