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 20:02:14 -43.057413 18.570330 BFGS: 1 20:02:14 -45.550002 19.552200 BFGS: 2 20:02:15 -48.080631 20.572615 BFGS: 3 20:02:15 -50.728076 21.639337 BFGS: 4 20:02:15 -53.125706 22.313386 BFGS: 5 20:02:15 -55.663488 22.891912 BFGS: 6 20:02:15 -58.283265 23.265022 BFGS: 7 20:02:16 -61.059784 23.424730 BFGS: 8 20:02:16 -63.964744 23.080113 BFGS: 9 20:02:16 -66.706200 22.104231 BFGS: 10 20:02:16 -68.975068 20.291767 BFGS: 11 20:02:16 -71.149290 17.942048 BFGS: 12 20:02:17 -73.302001 20.477668 BFGS: 13 20:02:17 -75.590892 23.400065 BFGS: 14 20:02:17 -77.575866 28.658483 BFGS: 15 20:02:17 -79.427417 33.073561 BFGS: 16 20:02:17 -81.557331 36.173149 BFGS: 17 20:02:18 -83.987736 38.250511 BFGS: 18 20:02:18 -86.487827 39.660091 BFGS: 19 20:02:18 -89.001502 40.485853 BFGS: 20 20:02:18 -91.515019 40.789830 BFGS: 21 20:02:19 -94.007661 40.165237 BFGS: 22 20:02:19 -96.320281 38.491363 BFGS: 23 20:02:19 -98.335241 35.970588 BFGS: 24 20:02:19 -100.060706 32.887411 BFGS: 25 20:02:19 -101.537263 29.207804 BFGS: 26 20:02:20 -102.801696 25.048213 BFGS: 27 20:02:20 -103.883421 20.313151 BFGS: 28 20:02:20 -104.803804 14.927027 BFGS: 29 20:02:20 -105.568292 11.098046 BFGS: 30 20:02:21 -106.131548 10.303768 BFGS: 31 20:02:21 -106.388518 7.752119 BFGS: 32 20:02:21 -106.420326 8.443893 BFGS: 33 20:02:21 -106.441454 10.512730 BFGS: 34 20:02:22 -106.460369 11.212271 BFGS: 35 20:02:22 -106.562241 13.531601 BFGS: 36 20:02:22 -106.704345 13.441070 BFGS: 37 20:02:23 -106.958016 8.560490 BFGS: 38 20:02:23 -107.065491 3.081737 BFGS: 39 20:02:23 -107.085677 0.416326 BFGS: 40 20:02:24 -107.086721 0.055168 BFGS: 41 20:02:24 -107.086746 0.010352 BFGS: 42 20:02:24 -107.086747 0.000789 BFGS: 43 20:02:24 -107.086747 0.000099 BFGS: 44 20:02:25 -107.086747 0.000001 BFGS: 45 20:02:25 -107.086747 0.000000 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