element(s): ['Ni', 'W'] AFLOW prototype label: A4B_tI10_87_h_a Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6985', '0.61807493', '0.59951468', '0.19955391'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'W'] representative atom coordinates = [[0.59951468 0.19955391 0. ] [0. 0. 0. ]] spacegroup = 87 cell = [[5.6985, 0, 0], [0, 5.6985, 0], [0, 0, 3.5221]] ========================================= Step Time Energy fmax BFGS: 0 16:50:56 -165.108068 62.517872 BFGS: 1 16:50:56 -184.699199 47.050295 BFGS: 2 16:50:56 -194.694766 41.216076 BFGS: 3 16:50:56 -207.699522 29.496435 BFGS: 4 16:50:57 -212.382008 24.697098 BFGS: 5 16:50:57 -216.135986 20.570123 BFGS: 6 16:50:57 -219.021411 17.053572 BFGS: 7 16:50:57 -221.251312 14.047867 BFGS: 8 16:50:58 -222.947234 11.469814 BFGS: 9 16:50:58 -224.238179 9.260939 BFGS: 10 16:50:58 -225.211110 7.393437 BFGS: 11 16:50:59 -225.951099 5.813173 BFGS: 12 16:50:59 -226.523235 4.460413 BFGS: 13 16:50:59 -226.981063 3.312721 BFGS: 14 16:50:59 -227.364174 2.333903 BFGS: 15 16:50:59 -227.702744 2.917464 BFGS: 16 16:50:59 -227.996260 3.866895 BFGS: 17 16:51:00 -228.260979 4.660489 BFGS: 18 16:51:00 -228.509930 5.364763 BFGS: 19 16:51:00 -228.749698 5.954699 BFGS: 20 16:51:00 -228.984407 6.477496 BFGS: 21 16:51:00 -229.216893 6.953726 BFGS: 22 16:51:00 -229.446104 7.371554 BFGS: 23 16:51:00 -229.672144 7.738100 BFGS: 24 16:51:00 -229.895402 8.058209 BFGS: 25 16:51:00 -230.115918 8.329921 BFGS: 26 16:51:00 -230.333619 8.557111 BFGS: 27 16:51:00 -230.547504 8.729158 BFGS: 28 16:51:00 -230.757462 8.848944 BFGS: 29 16:51:00 -230.963229 8.945820 BFGS: 30 16:51:00 -231.164213 8.937991 BFGS: 31 16:51:00 -231.361508 8.896948 BFGS: 32 16:51:01 -231.552027 8.742831 BFGS: 33 16:51:01 -231.737717 8.512921 BFGS: 34 16:51:01 -231.918060 8.176351 BFGS: 35 16:51:01 -232.096120 7.769740 BFGS: 36 16:51:01 -232.271595 7.184666 BFGS: 37 16:51:01 -232.451682 6.455553 BFGS: 38 16:51:01 -232.641671 5.512187 BFGS: 39 16:51:01 -232.855761 4.345529 BFGS: 40 16:51:01 -233.106323 3.736527 BFGS: 41 16:51:01 -233.431419 2.489696 BFGS: 42 16:51:01 -233.623647 1.046551 BFGS: 43 16:51:01 -233.702695 0.778972 BFGS: 44 16:51:01 -233.719528 0.211473 BFGS: 45 16:51:01 -233.720524 0.055477 BFGS: 46 16:51:01 -233.720584 0.022820 BFGS: 47 16:51:01 -233.720600 0.006168 BFGS: 48 16:51:01 -233.720600 0.000278 BFGS: 49 16:51:01 -233.720600 0.000011 BFGS: 50 16:51:01 -233.720600 0.000000 BFGS: 51 16:51:01 -233.720600 0.000000 BFGS: 52 16:51:01 -233.720600 0.000000 Minimization converged after 52 steps. Maximum force component: 1.1277426519688031e-10 eV/Angstrom Maximum stress component: 1.7453445850420165e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'W', 'W'] basis = [[6.13514938e-01 1.65649025e-01 4.37167937e-33] [3.86485062e-01 8.34350975e-01 1.99848200e-33] [8.34350975e-01 6.13514938e-01 4.99620499e-34] [1.65649025e-01 3.86485062e-01 0.00000000e+00] [1.13514938e-01 6.65649025e-01 5.00000000e-01] [8.86485062e-01 3.34350975e-01 5.00000000e-01] [3.34350975e-01 1.13514938e-01 5.00000000e-01] [6.65649025e-01 8.86485062e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[6.485307613326165, 3.317044806554679e-18, -3.04794783120919e-32], [-3.317044806554679e-18, 6.485307613326162, 1.5069353371449296e-17], [2.3942319546823254e-32, 6.7263110704216255e-18, 3.083828540366648]]) forces = [[ 7.32743330e-11 -1.12774265e-10 -2.62043893e-28] [-7.32743330e-11 1.12774265e-10 2.62043893e-28] [ 1.12774265e-10 7.32743330e-11 1.70261286e-28] [-1.12774265e-10 -7.32743330e-11 -1.70261286e-28] [ 7.32743330e-11 -1.12774265e-10 -2.62043893e-28] [-7.32743330e-11 1.12774265e-10 2.62043893e-28] [ 1.12774265e-10 7.32743330e-11 1.70261286e-28] [-1.12774265e-10 -7.32743330e-11 -1.70261286e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.86201680e-12 -1.86201680e-12 -1.74534459e-11 3.49169124e-28 -9.70689236e-33 -1.53267020e-46] energy per atom = -23.372060048088862 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0