element(s): ['Al', 'Ca'] AFLOW prototype label: A4B_tI10_139_de_a Parameter names: ['a', 'c/a', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3511', '2.5838983', '0.3864008'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.3864008] [0. 0. 0. ]] spacegroup = 139 cell = [[4.3511, 0, 0], [0, 4.3511, 0], [0, 0, 11.2428]] ========================================= Step Time Energy fmax BFGS: 0 16:50:52 -73.720945 10.922753 BFGS: 1 16:50:52 -75.548323 11.065437 BFGS: 2 16:50:52 -77.460100 11.170598 BFGS: 3 16:50:53 -79.431456 11.158975 BFGS: 4 16:50:53 -81.283671 11.042272 BFGS: 5 16:50:53 -82.986581 10.828559 BFGS: 6 16:50:53 -84.538937 10.534719 BFGS: 7 16:50:53 -85.956334 10.207547 BFGS: 8 16:50:54 -87.251838 9.814016 BFGS: 9 16:50:54 -88.435094 9.368579 BFGS: 10 16:50:54 -89.514220 8.924988 BFGS: 11 16:50:54 -90.499637 8.461796 BFGS: 12 16:50:54 -91.401834 8.025607 BFGS: 13 16:50:54 -92.232249 7.625191 BFGS: 14 16:50:55 -93.016662 7.301647 BFGS: 15 16:50:55 -93.767766 7.016289 BFGS: 16 16:50:55 -94.503579 6.774525 BFGS: 17 16:50:55 -95.228431 6.926960 BFGS: 18 16:50:55 -95.945711 7.473658 BFGS: 19 16:50:55 -96.659194 8.019962 BFGS: 20 16:50:55 -97.372060 8.575414 BFGS: 21 16:50:55 -98.085713 9.140092 BFGS: 22 16:50:55 -98.802183 9.712841 BFGS: 23 16:50:56 -99.525079 10.289795 BFGS: 24 16:50:56 -100.261591 10.873294 BFGS: 25 16:50:56 -101.010387 11.458566 BFGS: 26 16:50:56 -101.776244 12.042434 BFGS: 27 16:50:56 -102.561903 12.621016 BFGS: 28 16:50:56 -103.374707 13.189067 BFGS: 29 16:50:56 -104.219433 13.739894 BFGS: 30 16:50:56 -105.099590 14.264723 BFGS: 31 16:50:56 -106.016420 14.765617 BFGS: 32 16:50:56 -106.961923 15.206742 BFGS: 33 16:50:56 -107.932739 15.570161 BFGS: 34 16:50:56 -108.916067 15.830447 BFGS: 35 16:50:57 -109.885546 15.941738 BFGS: 36 16:50:57 -110.804366 15.842968 BFGS: 37 16:50:57 -111.621371 15.448371 BFGS: 38 16:50:57 -112.272010 14.641226 BFGS: 39 16:50:57 -112.679433 13.286204 BFGS: 40 16:50:58 -112.794648 11.609964 BFGS: 41 16:50:58 -112.830197 11.924816 BFGS: 42 16:50:58 -112.999683 12.179239 BFGS: 43 16:50:58 -113.189045 12.116107 BFGS: 44 16:50:58 -113.382724 11.863050 BFGS: 45 16:50:59 -113.569316 11.485951 BFGS: 46 16:50:59 -113.741606 11.024130 BFGS: 47 16:50:59 -113.895598 10.503030 BFGS: 48 16:50:59 -114.029635 9.941876 BFGS: 49 16:50:59 -114.143203 9.352946 BFGS: 50 16:50:59 -114.236881 8.749490 BFGS: 51 16:51:00 -114.313168 8.139926 BFGS: 52 16:51:00 -114.372892 7.537699 BFGS: 53 16:51:00 -114.417545 6.960048 BFGS: 54 16:51:00 -114.449712 6.430129 BFGS: 55 16:51:00 -114.472293 5.974294 BFGS: 56 16:51:00 -114.488402 5.625819 BFGS: 57 16:51:00 -114.498720 5.507734 BFGS: 58 16:51:00 -114.505753 5.569650 BFGS: 59 16:51:00 -114.509452 5.732310 BFGS: 60 16:51:00 -114.511490 5.915502 BFGS: 61 16:51:00 -114.512410 6.041383 BFGS: 62 16:51:01 -114.512827 6.154223 BFGS: 63 16:51:01 -114.512967 6.191363 BFGS: 64 16:51:01 -114.513178 6.263606 BFGS: 65 16:51:01 -114.513345 6.295537 BFGS: 66 16:51:02 -114.514202 6.392937 BFGS: 67 16:51:02 -114.516049 6.539769 BFGS: 68 16:51:02 -114.520124 6.695988 BFGS: 69 16:51:02 -114.534850 7.047956 BFGS: 70 16:51:03 -114.562063 7.322210 BFGS: 71 16:51:03 -114.611070 7.442681 BFGS: 72 16:51:03 -114.687856 7.363161 BFGS: 73 16:51:03 -114.794773 7.023614 BFGS: 74 16:51:04 -114.950057 6.215022 BFGS: 75 16:51:04 -115.193529 4.225860 BFGS: 76 16:51:04 -115.370597 1.777499 BFGS: 77 16:51:05 -115.429511 0.740849 BFGS: 78 16:51:05 -115.458126 0.228956 BFGS: 79 16:51:05 -115.460840 0.054768 BFGS: 80 16:51:05 -115.460933 0.017313 BFGS: 81 16:51:05 -115.460937 0.001689 BFGS: 82 16:51:06 -115.460937 0.000160 BFGS: 83 16:51:06 -115.460937 0.000004 BFGS: 84 16:51:06 -115.460937 0.000000 BFGS: 85 16:51:06 -115.460937 0.000000 Minimization converged after 85 steps. Maximum force component: 4.341449245129655e-10 eV/Angstrom Maximum stress component: 1.1411454617184295e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca'] basis = [[0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [1.50530812e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [1.00384932e-32 1.00000000e+00 3.93411293e-01] [0.00000000e+00 1.00000000e+00 6.06588707e-01] [5.00000000e-01 5.00000000e-01 8.93411293e-01] [5.00000000e-01 5.00000000e-01 1.06588707e-01] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.4317818710331025, 3.59443357358364e-35, 4.6817985224451927e-32], [5.22880587090824e-35, 3.431781871033102, 1.866080220044656e-16], [2.087690819882823e-32, 5.516236354795994e-16, 11.317012562904358]]) forces = [[-2.47034650e-62 -6.52731481e-46 -1.33913232e-29] [ 9.88138602e-62 2.61092592e-45 5.35652926e-29] [ 3.34526089e-62 8.83907213e-46 1.81340834e-29] [ 6.70338817e-62 1.77121407e-45 3.63379134e-29] [-8.00883067e-43 -2.11614682e-26 -4.34144925e-10] [ 8.00883067e-43 2.11614682e-26 4.34144925e-10] [-8.00883067e-43 -2.11614682e-26 -4.34144925e-10] [ 8.00883067e-43 2.11614682e-26 4.34144925e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.10454301e-12 -8.10454301e-12 -1.14114546e-11 -2.31507561e-26 -1.90423365e-33 -3.90870610e-48] energy per atom = -11.546093690618491 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0