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 16:21:21 -43.057413 18.570330 BFGS: 1 16:21:21 -45.550002 19.552200 BFGS: 2 16:21:21 -48.080631 20.572615 BFGS: 3 16:21:22 -50.728076 21.639337 BFGS: 4 16:21:22 -53.125706 22.313386 BFGS: 5 16:21:22 -55.663488 22.891912 BFGS: 6 16:21:22 -58.283265 23.265022 BFGS: 7 16:21:22 -61.059784 23.424730 BFGS: 8 16:21:22 -63.964744 23.080113 BFGS: 9 16:21:22 -66.706200 22.104231 BFGS: 10 16:21:22 -68.975068 20.291767 BFGS: 11 16:21:22 -71.149290 17.942048 BFGS: 12 16:21:22 -73.302001 20.477668 BFGS: 13 16:21:22 -75.590892 23.400065 BFGS: 14 16:21:22 -77.575866 28.658483 BFGS: 15 16:21:22 -79.427417 33.073561 BFGS: 16 16:21:22 -81.557331 36.173149 BFGS: 17 16:21:22 -83.987736 38.250511 BFGS: 18 16:21:22 -86.487827 39.660091 BFGS: 19 16:21:22 -89.001502 40.485853 BFGS: 20 16:21:22 -91.515019 40.789830 BFGS: 21 16:21:22 -94.007661 40.165237 BFGS: 22 16:21:22 -96.320281 38.491363 BFGS: 23 16:21:22 -98.335241 35.970588 BFGS: 24 16:21:22 -100.060706 32.887411 BFGS: 25 16:21:22 -101.537263 29.207804 BFGS: 26 16:21:22 -102.801696 25.048213 BFGS: 27 16:21:22 -103.883421 20.313151 BFGS: 28 16:21:22 -104.803804 14.927027 BFGS: 29 16:21:22 -105.568292 11.098046 BFGS: 30 16:21:22 -106.131548 10.303768 BFGS: 31 16:21:22 -106.388518 7.752119 BFGS: 32 16:21:22 -106.420326 8.443893 BFGS: 33 16:21:22 -106.441454 10.512730 BFGS: 34 16:21:22 -106.460369 11.212271 BFGS: 35 16:21:22 -106.562241 13.531601 BFGS: 36 16:21:22 -106.704345 13.441070 BFGS: 37 16:21:22 -106.958016 8.560490 BFGS: 38 16:21:22 -107.065491 3.081737 BFGS: 39 16:21:22 -107.085677 0.416326 BFGS: 40 16:21:22 -107.086721 0.055168 BFGS: 41 16:21:22 -107.086746 0.010352 BFGS: 42 16:21:22 -107.086747 0.000789 BFGS: 43 16:21:22 -107.086747 0.000099 BFGS: 44 16:21:22 -107.086747 0.000001 BFGS: 45 16:21:22 -107.086747 0.000000 Minimization converged after 45 steps. Maximum force component: 2.3610816193790033e-09 eV/Angstrom Maximum stress component: 4.556073025724627e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As'] basis = [[8.85325921e-33 0.00000000e+00 8.57631413e-01] [2.00236529e-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([[2.2786133654910325, -2.4171353690809805e-34, -7.580903903963235e-32], [-1.6999172808662692e-34, 2.2786133654910317, 2.952634036728736e-16], [-2.083515412946605e-32, 1.4668757153598386e-15, 7.907894937478479]]) forces = [[ 4.21291172e-32 4.37968832e-25 2.36108162e-09] [ 2.24688625e-31 -4.37968832e-25 -2.36108162e-09] [-2.24688625e-31 4.37968945e-25 2.36108162e-09] [ 1.40430391e-31 -4.37968889e-25 -2.36108162e-09]] stress = [ 9.93142546e-11 9.93142546e-11 4.55607303e-10 -4.01614627e-25 -2.73620683e-33 2.25145224e-48] energy per atom = -26.771686654521247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0