element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 18:15:09 -365.131185 12.9458 BFGS: 1 18:15:09 -372.100627 13.6213 BFGS: 2 18:15:09 -376.324412 13.7296 BFGS: 3 18:15:09 -379.849072 13.6844 BFGS: 4 18:15:09 -383.019190 13.5640 BFGS: 5 18:15:09 -385.950249 13.3699 BFGS: 6 18:15:09 -388.686700 13.1393 BFGS: 7 18:15:09 -391.251557 12.8766 BFGS: 8 18:15:09 -393.630737 12.5999 BFGS: 9 18:15:09 -395.830007 12.3175 BFGS: 10 18:15:10 -397.877857 12.0358 BFGS: 11 18:15:10 -399.799709 11.7585 BFGS: 12 18:15:10 -401.616298 11.4897 BFGS: 13 18:15:10 -403.350852 11.2344 BFGS: 14 18:15:10 -405.022110 10.9856 BFGS: 15 18:15:10 -406.642708 10.7284 BFGS: 16 18:15:10 -408.221311 10.4727 BFGS: 17 18:15:10 -409.749801 10.2187 BFGS: 18 18:15:10 -411.211663 9.9704 BFGS: 19 18:15:10 -412.609888 9.7312 BFGS: 20 18:15:11 -413.945932 9.5000 BFGS: 21 18:15:11 -415.222096 9.2587 BFGS: 22 18:15:11 -416.440311 9.0161 BFGS: 23 18:15:11 -417.601263 8.7733 BFGS: 24 18:15:11 -418.707066 8.5347 BFGS: 25 18:15:11 -419.758855 8.2912 BFGS: 26 18:15:11 -420.758994 8.0568 BFGS: 27 18:15:11 -421.709893 7.8153 BFGS: 28 18:15:11 -422.613033 7.5696 BFGS: 29 18:15:11 -423.470642 7.3264 BFGS: 30 18:15:11 -424.284782 7.0850 BFGS: 31 18:15:11 -425.058547 6.8394 BFGS: 32 18:15:11 -425.793299 6.5972 BFGS: 33 18:15:11 -426.493293 6.3567 BFGS: 34 18:15:11 -427.158030 6.1073 BFGS: 35 18:15:11 -427.793983 5.8699 BFGS: 36 18:15:11 -428.398604 5.6150 BFGS: 37 18:15:12 -428.979158 5.3812 BFGS: 38 18:15:12 -429.533183 5.1311 BFGS: 39 18:15:12 -430.065443 4.8927 BFGS: 40 18:15:12 -430.576415 4.6471 BFGS: 41 18:15:12 -431.068701 4.4052 BFGS: 42 18:15:12 -431.543628 4.1619 BFGS: 43 18:15:12 -432.003224 3.9203 BFGS: 44 18:15:12 -432.448822 3.6779 BFGS: 45 18:15:12 -432.881910 3.4391 BFGS: 46 18:15:12 -433.303644 3.1962 BFGS: 47 18:15:12 -433.714869 2.9527 BFGS: 48 18:15:12 -434.116502 2.7080 BFGS: 49 18:15:12 -434.509885 2.7231 BFGS: 50 18:15:12 -434.894901 3.0449 BFGS: 51 18:15:12 -435.271803 3.3565 BFGS: 52 18:15:13 -435.642107 3.6560 BFGS: 53 18:15:13 -436.004438 3.9470 BFGS: 54 18:15:13 -436.358574 4.2248 BFGS: 55 18:15:13 -436.705732 4.4843 BFGS: 56 18:15:13 -437.044139 4.7354 BFGS: 57 18:15:13 -437.373796 4.9698 BFGS: 58 18:15:13 -437.693458 5.1834 BFGS: 59 18:15:13 -438.002972 5.3787 BFGS: 60 18:15:13 -438.300969 5.5441 BFGS: 61 18:15:13 -438.587471 5.6906 BFGS: 62 18:15:13 -438.860289 5.7934 BFGS: 63 18:15:13 -439.120474 5.8731 BFGS: 64 18:15:13 -439.364707 5.8949 BFGS: 65 18:15:13 -439.579142 5.8746 BFGS: 66 18:15:13 -439.771601 5.8004 BFGS: 67 18:15:13 -439.947641 5.6683 BFGS: 68 18:15:13 -440.113810 5.4800 BFGS: 69 18:15:13 -440.275140 5.2524 BFGS: 70 18:15:14 -440.435598 4.9717 BFGS: 71 18:15:14 -440.596913 4.6547 BFGS: 72 18:15:14 -440.760900 4.3012 BFGS: 73 18:15:14 -440.927634 3.9173 BFGS: 74 18:15:14 -441.096416 3.5090 BFGS: 75 18:15:14 -441.265255 3.0734 BFGS: 76 18:15:14 -441.431594 2.6409 BFGS: 77 18:15:14 -441.591896 2.3630 BFGS: 78 18:15:14 -441.741363 2.0272 BFGS: 79 18:15:14 -441.872739 1.6274 BFGS: 80 18:15:14 -441.979493 1.1487 BFGS: 81 18:15:15 -442.049844 0.5546 BFGS: 82 18:15:15 -442.065780 0.1938 BFGS: 83 18:15:15 -442.068488 0.1723 BFGS: 84 18:15:15 -442.071190 0.0468 BFGS: 85 18:15:15 -442.071316 0.0111 BFGS: 86 18:15:15 -442.071327 0.0059 BFGS: 87 18:15:15 -442.071329 0.0043 BFGS: 88 18:15:15 -442.071330 0.0005 BFGS: 89 18:15:15 -442.071330 0.0001 BFGS: 90 18:15:15 -442.071330 0.0000 BFGS: 91 18:15:15 -442.071330 0.0000 BFGS: 92 18:15:16 -442.071330 0.0000 BFGS: 93 18:15:16 -442.071330 0.0000 BFGS: 94 18:15:16 -442.071330 0.0000 Minimization converged after 94 steps. Maximum force component: 3.4384512732935486e-09 eV/Angstrom Maximum stress component: 1.2295269045306118e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.53922697 0.07845395 0.25 ] [0.92154605 0.46077303 0.25 ] [0.53922697 0.46077303 0.25 ] [0.46077303 0.92154605 0.75 ] [0.07845395 0.53922697 0.75 ] [0.46077303 0.53922697 0.75 ] [0.20708533 0.41417067 0.47941587] [0.58582933 0.79291467 0.47941587] [0.20708533 0.79291467 0.47941587] [0.79291467 0.58582933 0.97941587] [0.41417067 0.20708533 0.97941587] [0.79291467 0.20708533 0.97941587] [0.41417067 0.20708533 0.52058413] [0.79291467 0.58582933 0.52058413] [0.79291467 0.20708533 0.52058413] [0.58582933 0.79291467 0.02058413] [0.20708533 0.41417067 0.02058413] [0.20708533 0.79291467 0.02058413] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.88788438 0.77576875 0.25 ] [0.22423125 0.11211562 0.25 ] [0.88788438 0.11211562 0.25 ] [0.11211562 0.22423125 0.75 ] [0.77576875 0.88788438 0.75 ] [0.11211562 0.88788438 0.75 ]] cellpar = Cell([[6.702324925807242, 5.035233989572427e-18, -1.5381245124659674e-36], [-3.351162462903621, 5.804383650166704, 1.4241443386560636e-36], [8.858836794313097e-36, -8.301747080268179e-36, 7.552377107295259]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.64234968e-26 -2.64304701e-09 -9.92962507e-31] [ 2.28894586e-09 1.32152351e-09 -9.92962507e-31] [-2.28894586e-09 1.32152351e-09 -9.92962507e-31] [-1.10371656e-25 2.64304701e-09 1.48944376e-30] [-2.28894586e-09 -1.32152351e-09 9.92962507e-31] [ 2.28894586e-09 -1.32152351e-09 1.48944376e-30] [-1.52325801e-25 3.43845127e-09 -1.95543763e-09] [-2.97778615e-09 -1.71922564e-09 -1.95543763e-09] [ 2.97778615e-09 -1.71922564e-09 -1.95543763e-09] [ 1.52325801e-25 -3.43845127e-09 -1.95543763e-09] [ 2.97778615e-09 1.71922564e-09 -1.95543763e-09] [-2.97778615e-09 1.71922564e-09 -1.95543763e-09] [ 2.97778615e-09 1.71922564e-09 1.95543763e-09] [ 1.52325801e-25 -3.43845127e-09 1.95543763e-09] [-2.97778615e-09 1.71922564e-09 1.95543763e-09] [-2.97778615e-09 -1.71922564e-09 1.95543763e-09] [-1.52325801e-25 3.43845127e-09 1.95543763e-09] [ 2.97778615e-09 -1.71922564e-09 1.95543763e-09] [ 1.67428067e-29 -1.06839865e-29 -9.92962507e-31] [-1.05744042e-29 6.10513512e-30 3.11575745e-66] [-3.92263678e-25 3.42394749e-09 -7.94370006e-30] [-2.96522551e-09 -1.71197374e-09 3.97185003e-30] [ 2.96522551e-09 -1.71197374e-09 -7.94370006e-30] [ 3.92263678e-25 -3.42394749e-09 7.94370006e-30] [ 2.96522551e-09 1.71197374e-09 -3.97185003e-30] [-2.96522551e-09 1.71197374e-09 7.94370006e-30]] stress = [ 1.17525844e-10 1.17525844e-10 1.22952690e-10 1.64957511e-32 -1.29870359e-32 2.86401288e-26] energy per atom = -15.788261769808168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0