element(s): ['H', 'W'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1077', '0.61113613', '1.0435813', '0.39065686', '0.07007281', '0.52639965', '0.67045449', '0.77439484', '0.086987685'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'W'] representative atom coordinates = [[0.39065686 0.25 0.07007281] [0.52639965 0.25 0.67045449] [0.77439484 0.25 0.08698768]] spacegroup = 62 cell = [[5.1077, 0, 0], [0, 3.1215, 0], [0, 0, 5.3303]] ========================================= Step Time Energy fmax BFGS: 0 15:18:28 -199.915901 3.415410 BFGS: 1 15:18:28 -200.721899 3.550893 BFGS: 2 15:18:28 -201.407096 3.560275 BFGS: 3 15:18:28 -202.034174 3.477204 BFGS: 4 15:18:28 -202.627798 3.327302 BFGS: 5 15:18:28 -203.202090 3.125600 BFGS: 6 15:18:28 -203.767049 2.896216 BFGS: 7 15:18:28 -204.317132 2.752157 BFGS: 8 15:18:28 -204.842227 2.623897 BFGS: 9 15:18:28 -205.353766 2.516135 BFGS: 10 15:18:28 -205.858648 2.610386 BFGS: 11 15:18:28 -206.359532 2.843257 BFGS: 12 15:18:28 -206.857084 3.030303 BFGS: 13 15:18:28 -207.350024 3.162022 BFGS: 14 15:18:28 -207.835923 3.254532 BFGS: 15 15:18:28 -208.305386 3.336382 BFGS: 16 15:18:28 -208.702011 3.315014 BFGS: 17 15:18:28 -209.019027 3.083655 BFGS: 18 15:18:28 -209.311983 2.775562 BFGS: 19 15:18:28 -209.593853 2.516679 BFGS: 20 15:18:28 -209.818662 1.329520 BFGS: 21 15:18:28 -209.918558 1.146668 BFGS: 22 15:18:28 -209.978199 0.879239 BFGS: 23 15:18:28 -210.048698 0.711097 BFGS: 24 15:18:28 -210.076484 0.744754 BFGS: 25 15:18:28 -210.129406 0.830722 BFGS: 26 15:18:28 -210.181662 0.971808 BFGS: 27 15:18:28 -210.227525 1.122283 BFGS: 28 15:18:28 -210.275327 1.240707 BFGS: 29 15:18:28 -210.325370 1.336479 BFGS: 30 15:18:28 -210.375836 1.423072 BFGS: 31 15:18:28 -210.426329 1.504494 BFGS: 32 15:18:28 -210.476747 1.610462 BFGS: 33 15:18:28 -210.527036 1.784115 BFGS: 34 15:18:28 -210.577045 1.956758 BFGS: 35 15:18:28 -210.626772 2.128480 BFGS: 36 15:18:28 -210.676143 2.299124 BFGS: 37 15:18:28 -210.724957 2.468478 BFGS: 38 15:18:28 -210.773555 2.636503 BFGS: 39 15:18:28 -210.821655 2.803010 BFGS: 40 15:18:28 -210.869216 2.966821 BFGS: 41 15:18:28 -210.919763 3.191869 BFGS: 42 15:18:28 -210.974652 3.443750 BFGS: 43 15:18:28 -211.024683 3.627544 BFGS: 44 15:18:28 -211.074870 3.735433 BFGS: 45 15:18:28 -211.128755 3.775941 BFGS: 46 15:18:28 -211.187010 3.768507 BFGS: 47 15:18:28 -211.249781 3.734132 BFGS: 48 15:18:28 -211.316517 3.686466 BFGS: 49 15:18:28 -211.385971 3.636628 BFGS: 50 15:18:28 -211.456631 3.594479 BFGS: 51 15:18:28 -211.533086 3.554370 BFGS: 52 15:18:28 -211.629970 3.455415 BFGS: 53 15:18:28 -211.712144 3.282066 BFGS: 54 15:18:28 -211.792018 3.180759 BFGS: 55 15:18:28 -211.869452 3.034646 BFGS: 56 15:18:28 -211.940090 2.875201 BFGS: 57 15:18:28 -212.006487 2.697523 BFGS: 58 15:18:28 -212.069765 2.510977 BFGS: 59 15:18:28 -212.131857 2.317932 BFGS: 60 15:18:28 -212.194265 2.121094 BFGS: 61 15:18:28 -212.258251 1.922602 BFGS: 62 15:18:28 -212.324447 1.849386 BFGS: 63 15:18:28 -212.393429 1.796058 BFGS: 64 15:18:28 -212.466122 1.744016 BFGS: 65 15:18:28 -212.540127 1.696065 BFGS: 66 15:18:28 -212.607885 1.657824 BFGS: 67 15:18:28 -212.670579 1.626558 BFGS: 68 15:18:28 -212.734124 1.577574 BFGS: 69 15:18:28 -212.809281 1.490565 BFGS: 70 15:18:28 -212.891720 1.408685 BFGS: 71 15:18:28 -212.981843 1.223243 BFGS: 72 15:18:28 -213.062310 0.930080 BFGS: 73 15:18:28 -213.078469 0.878325 BFGS: 74 15:18:28 -213.085993 0.939263 BFGS: 75 15:18:28 -213.107134 0.945450 BFGS: 76 15:18:28 -213.123245 0.915958 BFGS: 77 15:18:28 -213.147249 0.549731 BFGS: 78 15:18:28 -213.166777 0.357405 BFGS: 79 15:18:28 -213.176721 0.257844 BFGS: 80 15:18:28 -213.180649 0.265418 BFGS: 81 15:18:28 -213.182986 0.263247 BFGS: 82 15:18:28 -213.186678 0.270375 BFGS: 83 15:18:28 -213.189483 0.269109 BFGS: 84 15:18:28 -213.194542 0.241155 BFGS: 85 15:18:28 -213.196469 0.234695 BFGS: 86 15:18:28 -213.197839 0.213863 BFGS: 87 15:18:28 -213.198008 0.213060 BFGS: 88 15:18:28 -213.198238 0.209359 BFGS: 89 15:18:29 -213.198262 0.208902 BFGS: 90 15:18:29 -213.198403 0.205888 BFGS: 91 15:18:29 -213.198637 0.201174 BFGS: 92 15:18:29 -213.199337 0.187606 BFGS: 93 15:18:29 -213.200836 0.193128 BFGS: 94 15:18:29 -213.203746 0.246225 BFGS: 95 15:18:29 -213.207511 0.183382 BFGS: 96 15:18:29 -213.215601 0.216077 BFGS: 97 15:18:29 -213.220447 0.522740 BFGS: 98 15:18:29 -213.226060 0.495106 BFGS: 99 15:18:29 -213.236033 0.297717 BFGS: 100 15:18:29 -213.243074 0.253669 BFGS: 101 15:18:29 -213.260842 0.656459 BFGS: 102 15:18:29 -213.278461 0.850602 BFGS: 103 15:18:29 -213.292850 0.743144 BFGS: 104 15:18:29 -213.301112 0.334882 BFGS: 105 15:18:29 -213.303858 0.031471 BFGS: 106 15:18:29 -213.303915 0.004066 BFGS: 107 15:18:29 -213.303917 0.000867 BFGS: 108 15:18:29 -213.303918 0.000230 BFGS: 109 15:18:29 -213.303918 0.000015 BFGS: 110 15:18:29 -213.303918 0.000002 BFGS: 111 15:18:29 -213.303918 0.000000 BFGS: 112 15:18:29 -213.303918 0.000000 BFGS: 113 15:18:29 -213.303918 0.000000 BFGS: 114 15:18:29 -213.303918 0.000000 Minimization converged after 114 steps. Maximum force component: 2.6230460692090946e-09 eV/Angstrom Maximum stress component: 4.5492578376360294e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W', 'W', 'W'] basis = [[0.44560364 0.25 0.07330686] [0.05439636 0.75 0.57330686] [0.55439636 0.75 0.92669314] [0.94560364 0.25 0.42669314] [0.50471403 0.25 0.75759704] [0.99528597 0.75 0.25759704] [0.49528597 0.75 0.24240296] [0.00471403 0.25 0.74240296] [0.79132337 0.25 0.06268934] [0.70867663 0.75 0.56268934] [0.20867663 0.75 0.93731066] [0.29132337 0.25 0.43731066]] cellpar = Cell([[5.383600695350236, 4.865545992926186e-35, 0.0], [8.581860466859786e-36, 2.5923585965837237, 0.0], [0.0, 0.0, 4.575573656288659]]) forces = [[-1.46472554e-09 -1.32377750e-44 2.62304607e-09] [ 1.46472554e-09 1.32377750e-44 2.62304607e-09] [ 1.46472554e-09 1.32377750e-44 -2.62304607e-09] [-1.46472554e-09 -1.32377750e-44 -2.62304607e-09] [-3.99678694e-10 1.02250517e-30 2.69960549e-10] [ 3.99678694e-10 3.61218296e-45 2.69960549e-10] [ 3.99678694e-10 3.06751552e-30 -2.69960549e-10] [-3.99678694e-10 -3.61218296e-45 -2.69960549e-10] [-1.04009095e-10 -2.04501035e-30 -7.58898216e-10] [ 1.04009095e-10 -2.04501035e-30 -7.58898216e-10] [ 1.04009095e-10 2.04501035e-30 7.58898216e-10] [-1.04009095e-10 2.04501035e-30 7.58898216e-10]] stress = [-2.48866152e-10 -1.66982852e-10 -4.54925784e-10 0.00000000e+00 0.00000000e+00 5.65239517e-32] energy per atom = -17.77532645981928 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0