element(s): ['Ga'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5397', '1.6992092', '1.0032161', '0.84397269', '0.081681897'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.84397269 0.0816819 ]] spacegroup = 64 cell = [[4.5397, 0, 0], [0, 7.7139, 0], [0, 0, 4.5543]] ========================================= Step Time Energy fmax BFGS: 0 16:41:10 -30.719922 6.1220 BFGS: 1 16:41:10 -31.600005 6.2443 BFGS: 2 16:41:10 -32.463109 6.3545 BFGS: 3 16:41:10 -33.306671 6.4400 BFGS: 4 16:41:10 -34.124756 6.5146 BFGS: 5 16:41:10 -34.915321 6.5653 BFGS: 6 16:41:10 -35.679599 6.6023 BFGS: 7 16:41:10 -36.421391 6.6414 BFGS: 8 16:41:10 -37.149892 6.6413 BFGS: 9 16:41:11 -37.868284 6.6224 BFGS: 10 16:41:11 -38.570647 6.5763 BFGS: 11 16:41:11 -39.255870 6.5034 BFGS: 12 16:41:11 -39.920064 6.4017 BFGS: 13 16:41:11 -40.561749 6.2778 BFGS: 14 16:41:11 -41.175734 6.1257 BFGS: 15 16:41:11 -41.764203 5.9199 BFGS: 16 16:41:11 -42.317105 5.6820 BFGS: 17 16:41:11 -42.843470 5.3864 BFGS: 18 16:41:11 -43.317492 5.0890 BFGS: 19 16:41:11 -43.786255 4.6364 BFGS: 20 16:41:11 -44.165697 4.3291 BFGS: 21 16:41:11 -44.545276 3.7840 BFGS: 22 16:41:11 -44.857841 3.3228 BFGS: 23 16:41:11 -45.137939 2.7791 BFGS: 24 16:41:11 -45.377133 2.3851 BFGS: 25 16:41:11 -45.592370 2.0513 BFGS: 26 16:41:11 -45.790399 1.8218 BFGS: 27 16:41:11 -45.981438 2.5398 BFGS: 28 16:41:11 -46.174067 3.2900 BFGS: 29 16:41:11 -46.371805 4.0245 BFGS: 30 16:41:11 -46.570362 4.7736 BFGS: 31 16:41:11 -46.771028 5.5660 BFGS: 32 16:41:11 -46.975232 6.3853 BFGS: 33 16:41:11 -47.185334 7.2254 BFGS: 34 16:41:11 -47.402056 8.1397 BFGS: 35 16:41:11 -47.627605 9.0155 BFGS: 36 16:41:11 -47.860716 10.2128 BFGS: 37 16:41:11 -48.085634 11.6036 BFGS: 38 16:41:11 -48.358655 12.2220 BFGS: 39 16:41:11 -48.623786 13.0337 BFGS: 40 16:41:11 -48.887541 13.8882 BFGS: 41 16:41:11 -49.145504 14.7590 BFGS: 42 16:41:11 -49.391504 15.6262 BFGS: 43 16:41:11 -49.620467 16.4735 BFGS: 44 16:41:11 -49.829128 17.2817 BFGS: 45 16:41:11 -50.017205 18.0224 BFGS: 46 16:41:11 -50.188369 18.6618 BFGS: 47 16:41:11 -50.353309 19.1692 BFGS: 48 16:41:11 -50.529137 19.5160 BFGS: 49 16:41:11 -50.735567 19.6992 BFGS: 50 16:41:11 -50.986729 19.7349 BFGS: 51 16:41:11 -51.279201 19.6569 BFGS: 52 16:41:11 -51.583407 19.5134 BFGS: 53 16:41:11 -51.863257 19.3387 BFGS: 54 16:41:11 -52.102664 19.1727 BFGS: 55 16:41:11 -52.310815 19.0142 BFGS: 56 16:41:11 -52.498028 18.8708 BFGS: 57 16:41:11 -52.676314 18.7426 BFGS: 58 16:41:11 -52.851106 18.6023 BFGS: 59 16:41:11 -53.036970 18.4432 BFGS: 60 16:41:11 -53.239903 18.2660 BFGS: 61 16:41:11 -53.461861 18.0745 BFGS: 62 16:41:12 -53.704332 17.8691 BFGS: 63 16:41:12 -53.968230 17.6514 BFGS: 64 16:41:12 -54.254338 17.4208 BFGS: 65 16:41:12 -54.561586 17.1732 BFGS: 66 16:41:12 -54.890249 16.9297 BFGS: 67 16:41:12 -55.238083 16.6569 BFGS: 68 16:41:12 -55.601295 16.3728 BFGS: 69 16:41:12 -55.977543 16.0796 BFGS: 70 16:41:12 -56.362304 15.7771 BFGS: 71 16:41:12 -56.751051 15.4623 BFGS: 72 16:41:12 -57.135946 15.1343 BFGS: 73 16:41:12 -57.510014 14.7929 BFGS: 74 16:41:12 -57.864922 14.4279 BFGS: 75 16:41:12 -58.184309 14.0514 BFGS: 76 16:41:12 -58.449031 13.6487 BFGS: 77 16:41:12 -58.621636 13.2826 BFGS: 78 16:41:12 -58.717704 12.9496 BFGS: 79 16:41:12 -58.766211 12.6939 BFGS: 80 16:41:12 -58.788079 12.5497 BFGS: 81 16:41:12 -58.807320 12.4422 BFGS: 82 16:41:12 -58.814789 12.3945 BFGS: 83 16:41:12 -58.820644 12.4405 BFGS: 84 16:41:12 -58.823175 12.4746 BFGS: 85 16:41:13 -58.824338 12.5136 BFGS: 86 16:41:13 -58.824672 12.5224 BFGS: 87 16:41:13 -58.825808 12.5499 BFGS: 88 16:41:13 -58.827142 12.5655 BFGS: 89 16:41:13 -58.832392 12.5933 BFGS: 90 16:41:13 -58.844387 12.6049 BFGS: 91 16:41:13 -58.877472 12.5562 BFGS: 92 16:41:13 -58.960789 12.2787 BFGS: 93 16:41:13 -59.153750 11.4506 BFGS: 94 16:41:13 -59.532890 9.7167 BFGS: 95 16:41:13 -59.970288 7.7879 BFGS: 96 16:41:13 -60.373037 6.1113 BFGS: 97 16:41:13 -60.728072 4.6515 BFGS: 98 16:41:13 -61.023094 3.3683 BFGS: 99 16:41:13 -61.255755 2.3621 BFGS: 100 16:41:13 -61.419368 1.5139 BFGS: 101 16:41:13 -61.507561 0.6254 BFGS: 102 16:41:14 -61.520468 0.1342 BFGS: 103 16:41:14 -61.520837 0.0371 BFGS: 104 16:41:14 -61.520886 0.0078 BFGS: 105 16:41:14 -61.520888 0.0017 BFGS: 106 16:41:14 -61.520888 0.0004 BFGS: 107 16:41:14 -61.520888 0.0001 BFGS: 108 16:41:14 -61.520888 0.0000 BFGS: 109 16:41:14 -61.520888 0.0000 BFGS: 110 16:41:14 -61.520888 0.0000 BFGS: 111 16:41:14 -61.520888 0.0000 BFGS: 112 16:41:14 -61.520888 0.0000 BFGS: 113 16:41:14 -61.520888 0.0000 Minimization converged after 113 steps. Maximum force component: 1.1634669477224343e-09 eV/Angstrom Maximum stress component: 8.056691165860493e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[2.87696347e-33 8.66765604e-01 1.29412225e-12] [2.58488835e-33 6.33234396e-01 5.00000000e-01] [0.00000000e+00 3.66765604e-01 5.00000000e-01] [0.00000000e+00 1.33234396e-01 1.00000000e+00] [5.00000000e-01 3.66765604e-01 1.29411767e-12] [5.00000000e-01 1.33234396e-01 5.00000000e-01] [5.00000000e-01 8.66765604e-01 5.00000000e-01] [5.00000000e-01 6.33234396e-01 1.00000000e+00]] cellpar = Cell([[2.393610203317445, -7.944600581762674e-35, 0.0], [-2.861146436083178e-34, 8.632955495057146, 0.0], [0.0, 0.0, 4.035279160198734]]) forces = [[-3.85597877e-44 1.16346695e-09 -8.15590184e-10] [-2.95035236e-32 -1.16346695e-09 -8.15590184e-10] [ 2.95035236e-32 1.16346695e-09 8.15590184e-10] [ 3.85597877e-44 -1.16346695e-09 8.15590184e-10] [-3.85597877e-44 1.16346695e-09 -8.15590184e-10] [-5.90070472e-32 -1.16346695e-09 -8.15590184e-10] [-3.85597877e-44 1.16346695e-09 8.15590184e-10] [ 3.85597877e-44 -1.16346695e-09 8.15590184e-10]] stress = [-8.05669117e-11 2.37242549e-11 4.07691292e-11 0.00000000e+00 0.00000000e+00 1.19299198e-33] energy per atom = -7.690110985067319 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.