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 13:57:50 -73.720945 10.9228 BFGS: 1 13:57:50 -75.548323 11.0654 BFGS: 2 13:57:50 -77.460100 11.1706 BFGS: 3 13:57:50 -79.431456 11.1590 BFGS: 4 13:57:50 -81.283671 11.0423 BFGS: 5 13:57:50 -82.986581 10.8286 BFGS: 6 13:57:50 -84.538937 10.5347 BFGS: 7 13:57:50 -85.956334 10.2075 BFGS: 8 13:57:50 -87.251838 9.8140 BFGS: 9 13:57:51 -88.435094 9.3686 BFGS: 10 13:57:51 -89.514220 8.9250 BFGS: 11 13:57:51 -90.499637 8.4618 BFGS: 12 13:57:51 -91.401834 8.0256 BFGS: 13 13:57:51 -92.232249 7.6252 BFGS: 14 13:57:51 -93.016662 7.3016 BFGS: 15 13:57:51 -93.767766 7.0163 BFGS: 16 13:57:51 -94.503579 6.7745 BFGS: 17 13:57:51 -95.228431 6.9270 BFGS: 18 13:57:51 -95.945711 7.4737 BFGS: 19 13:57:51 -96.659194 8.0200 BFGS: 20 13:57:51 -97.372060 8.5754 BFGS: 21 13:57:51 -98.085713 9.1401 BFGS: 22 13:57:51 -98.802183 9.7128 BFGS: 23 13:57:51 -99.525079 10.2898 BFGS: 24 13:57:51 -100.261591 10.8733 BFGS: 25 13:57:51 -101.010387 11.4586 BFGS: 26 13:57:51 -101.776244 12.0424 BFGS: 27 13:57:51 -102.561903 12.6210 BFGS: 28 13:57:51 -103.374707 13.1891 BFGS: 29 13:57:51 -104.219433 13.7399 BFGS: 30 13:57:52 -105.099590 14.2647 BFGS: 31 13:57:52 -106.016420 14.7656 BFGS: 32 13:57:52 -106.961923 15.2067 BFGS: 33 13:57:52 -107.932739 15.5702 BFGS: 34 13:57:52 -108.916067 15.8304 BFGS: 35 13:57:52 -109.885546 15.9417 BFGS: 36 13:57:52 -110.804366 15.8430 BFGS: 37 13:57:52 -111.621371 15.4484 BFGS: 38 13:57:52 -112.272010 14.6412 BFGS: 39 13:57:52 -112.679433 13.2862 BFGS: 40 13:57:52 -112.794648 11.6100 BFGS: 41 13:57:52 -112.830197 11.9248 BFGS: 42 13:57:52 -112.999683 12.1792 BFGS: 43 13:57:52 -113.189045 12.1161 BFGS: 44 13:57:52 -113.382724 11.8631 BFGS: 45 13:57:52 -113.569316 11.4860 BFGS: 46 13:57:52 -113.741606 11.0241 BFGS: 47 13:57:52 -113.895598 10.5030 BFGS: 48 13:57:52 -114.029635 9.9419 BFGS: 49 13:57:52 -114.143203 9.3529 BFGS: 50 13:57:52 -114.236881 8.7495 BFGS: 51 13:57:53 -114.313168 8.1399 BFGS: 52 13:57:53 -114.372892 7.5377 BFGS: 53 13:57:53 -114.417545 6.9600 BFGS: 54 13:57:53 -114.449712 6.4301 BFGS: 55 13:57:53 -114.472293 5.9743 BFGS: 56 13:57:53 -114.488402 5.6258 BFGS: 57 13:57:53 -114.498720 5.5077 BFGS: 58 13:57:53 -114.505753 5.5697 BFGS: 59 13:57:53 -114.509452 5.7323 BFGS: 60 13:57:53 -114.511490 5.9155 BFGS: 61 13:57:53 -114.512410 6.0414 BFGS: 62 13:57:53 -114.512827 6.1542 BFGS: 63 13:57:53 -114.512967 6.1914 BFGS: 64 13:57:53 -114.513178 6.2636 BFGS: 65 13:57:54 -114.513345 6.2955 BFGS: 66 13:57:54 -114.514202 6.3929 BFGS: 67 13:57:54 -114.516049 6.5398 BFGS: 68 13:57:54 -114.520124 6.6960 BFGS: 69 13:57:54 -114.534850 7.0480 BFGS: 70 13:57:54 -114.562063 7.3222 BFGS: 71 13:57:54 -114.611070 7.4427 BFGS: 72 13:57:54 -114.687856 7.3632 BFGS: 73 13:57:54 -114.794773 7.0236 BFGS: 74 13:57:54 -114.950057 6.2150 BFGS: 75 13:57:54 -115.193529 4.2259 BFGS: 76 13:57:54 -115.370597 1.7775 BFGS: 77 13:57:55 -115.429511 0.7408 BFGS: 78 13:57:55 -115.458126 0.2290 BFGS: 79 13:57:55 -115.460840 0.0548 BFGS: 80 13:57:55 -115.460933 0.0173 BFGS: 81 13:57:55 -115.460937 0.0017 BFGS: 82 13:57:55 -115.460937 0.0002 BFGS: 83 13:57:55 -115.460937 0.0000 BFGS: 84 13:57:55 -115.460937 0.0000 BFGS: 85 13:57:55 -115.460937 0.0000 Minimization converged after 85 steps. Maximum force component: 4.3395816125365487e-10 eV/Angstrom Maximum stress component: 1.141604105265483e-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] [1.42540144e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [3.99733907e-33 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] [1.77257714e-66 1.00000000e+00 6.04601048e-50] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.4317818710331056, -2.419362322879189e-35, 1.2793476664494253e-31], [-2.5421180357986164e-36, 3.431781871033098, 1.5339440898430082e-17], [8.95555406401595e-33, 5.363006290057134e-17, 11.317012562904358]]) forces = [[-9.38530748e-32 -8.46133199e-47 -1.78550975e-29] [ 1.69199910e-31 -2.53839960e-46 -5.35652926e-29] [ 8.45999548e-32 8.46133199e-47 1.78550975e-29] [-1.69199910e-31 2.61772459e-46 5.52392080e-29] [-3.43406509e-43 -2.05614102e-27 -4.33958161e-10] [-2.53799864e-31 2.05647942e-27 4.33958161e-10] [-3.43406509e-43 -2.05614102e-27 -4.33958161e-10] [-3.38399819e-31 2.05647942e-27 4.33958161e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.10768671e-12 -8.10768671e-12 -1.14160411e-11 1.86231517e-26 -5.07795641e-33 7.60438419e-48] energy per atom = -11.546093690618507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0