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 15:49:16 -199.915901 3.4154 BFGS: 1 15:49:16 -200.721899 3.5509 BFGS: 2 15:49:16 -201.407096 3.5603 BFGS: 3 15:49:16 -202.034174 3.4772 BFGS: 4 15:49:16 -202.627798 3.3273 BFGS: 5 15:49:16 -203.202090 3.1256 BFGS: 6 15:49:16 -203.767049 2.8962 BFGS: 7 15:49:16 -204.317132 2.7522 BFGS: 8 15:49:16 -204.842227 2.6239 BFGS: 9 15:49:16 -205.353766 2.5161 BFGS: 10 15:49:16 -205.858648 2.6104 BFGS: 11 15:49:16 -206.359532 2.8433 BFGS: 12 15:49:16 -206.857084 3.0303 BFGS: 13 15:49:16 -207.350024 3.1620 BFGS: 14 15:49:16 -207.835923 3.2545 BFGS: 15 15:49:16 -208.305386 3.3364 BFGS: 16 15:49:16 -208.702011 3.3150 BFGS: 17 15:49:16 -209.019027 3.0837 BFGS: 18 15:49:16 -209.311983 2.7756 BFGS: 19 15:49:16 -209.593853 2.5167 BFGS: 20 15:49:16 -209.818662 1.3295 BFGS: 21 15:49:16 -209.918558 1.1467 BFGS: 22 15:49:16 -209.978199 0.8792 BFGS: 23 15:49:16 -210.048698 0.7111 BFGS: 24 15:49:16 -210.076484 0.7448 BFGS: 25 15:49:16 -210.129406 0.8307 BFGS: 26 15:49:16 -210.181662 0.9718 BFGS: 27 15:49:16 -210.227525 1.1223 BFGS: 28 15:49:16 -210.275327 1.2407 BFGS: 29 15:49:16 -210.325370 1.3365 BFGS: 30 15:49:16 -210.375836 1.4231 BFGS: 31 15:49:16 -210.426329 1.5045 BFGS: 32 15:49:16 -210.476747 1.6105 BFGS: 33 15:49:16 -210.527036 1.7841 BFGS: 34 15:49:16 -210.577045 1.9568 BFGS: 35 15:49:16 -210.626772 2.1285 BFGS: 36 15:49:16 -210.676143 2.2991 BFGS: 37 15:49:16 -210.724957 2.4685 BFGS: 38 15:49:16 -210.773555 2.6365 BFGS: 39 15:49:16 -210.821655 2.8030 BFGS: 40 15:49:16 -210.869216 2.9668 BFGS: 41 15:49:16 -210.919763 3.1919 BFGS: 42 15:49:16 -210.974652 3.4438 BFGS: 43 15:49:16 -211.024683 3.6275 BFGS: 44 15:49:16 -211.074870 3.7354 BFGS: 45 15:49:16 -211.128755 3.7759 BFGS: 46 15:49:16 -211.187010 3.7685 BFGS: 47 15:49:16 -211.249781 3.7341 BFGS: 48 15:49:16 -211.316517 3.6865 BFGS: 49 15:49:16 -211.385971 3.6366 BFGS: 50 15:49:16 -211.456631 3.5945 BFGS: 51 15:49:16 -211.533086 3.5544 BFGS: 52 15:49:16 -211.629970 3.4554 BFGS: 53 15:49:16 -211.712144 3.2821 BFGS: 54 15:49:16 -211.792018 3.1808 BFGS: 55 15:49:16 -211.869452 3.0346 BFGS: 56 15:49:16 -211.940090 2.8752 BFGS: 57 15:49:16 -212.006487 2.6975 BFGS: 58 15:49:16 -212.069765 2.5110 BFGS: 59 15:49:16 -212.131857 2.3179 BFGS: 60 15:49:16 -212.194265 2.1211 BFGS: 61 15:49:16 -212.258251 1.9226 BFGS: 62 15:49:16 -212.324447 1.8494 BFGS: 63 15:49:16 -212.393429 1.7961 BFGS: 64 15:49:16 -212.466122 1.7440 BFGS: 65 15:49:16 -212.540127 1.6961 BFGS: 66 15:49:16 -212.607885 1.6578 BFGS: 67 15:49:16 -212.670579 1.6266 BFGS: 68 15:49:17 -212.734124 1.5776 BFGS: 69 15:49:17 -212.809281 1.4906 BFGS: 70 15:49:17 -212.891720 1.4087 BFGS: 71 15:49:17 -212.981843 1.2232 BFGS: 72 15:49:17 -213.062310 0.9301 BFGS: 73 15:49:17 -213.078469 0.8783 BFGS: 74 15:49:17 -213.085993 0.9393 BFGS: 75 15:49:17 -213.107134 0.9455 BFGS: 76 15:49:17 -213.123245 0.9160 BFGS: 77 15:49:17 -213.147249 0.5497 BFGS: 78 15:49:17 -213.166777 0.3574 BFGS: 79 15:49:17 -213.176721 0.2578 BFGS: 80 15:49:17 -213.180649 0.2654 BFGS: 81 15:49:17 -213.182986 0.2632 BFGS: 82 15:49:17 -213.186678 0.2704 BFGS: 83 15:49:17 -213.189483 0.2691 BFGS: 84 15:49:17 -213.194542 0.2412 BFGS: 85 15:49:17 -213.196469 0.2347 BFGS: 86 15:49:17 -213.197839 0.2139 BFGS: 87 15:49:17 -213.198008 0.2131 BFGS: 88 15:49:17 -213.198238 0.2094 BFGS: 89 15:49:17 -213.198262 0.2089 BFGS: 90 15:49:17 -213.198403 0.2059 BFGS: 91 15:49:17 -213.198637 0.2012 BFGS: 92 15:49:17 -213.199337 0.1876 BFGS: 93 15:49:17 -213.200836 0.1931 BFGS: 94 15:49:17 -213.203746 0.2462 BFGS: 95 15:49:17 -213.207511 0.1834 BFGS: 96 15:49:17 -213.215601 0.2161 BFGS: 97 15:49:17 -213.220447 0.5227 BFGS: 98 15:49:17 -213.226060 0.4951 BFGS: 99 15:49:17 -213.236033 0.2977 BFGS: 100 15:49:17 -213.243074 0.2537 BFGS: 101 15:49:17 -213.260842 0.6565 BFGS: 102 15:49:17 -213.278461 0.8506 BFGS: 103 15:49:17 -213.292850 0.7431 BFGS: 104 15:49:17 -213.301112 0.3349 BFGS: 105 15:49:17 -213.303858 0.0315 BFGS: 106 15:49:17 -213.303915 0.0041 BFGS: 107 15:49:17 -213.303917 0.0009 BFGS: 108 15:49:17 -213.303918 0.0002 BFGS: 109 15:49:17 -213.303918 0.0000 BFGS: 110 15:49:17 -213.303918 0.0000 BFGS: 111 15:49:17 -213.303918 0.0000 BFGS: 112 15:49:17 -213.303918 0.0000 BFGS: 113 15:49:17 -213.303918 0.0000 BFGS: 114 15:49:17 -213.303918 0.0000 Minimization converged after 114 steps. Maximum force component: 2.623112572110371e-09 eV/Angstrom Maximum stress component: 4.549415006021655e-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, -1.2157237286078455e-35, 0.0], [-1.0836069692009455e-35, 2.592358596583723, 0.0], [0.0, 0.0, 4.575573656288655]]) forces = [[-1.46476551e-09 -1.02250517e-30 2.62311257e-09] [ 1.46476551e-09 3.06751552e-30 2.62311257e-09] [ 1.46476551e-09 1.02250517e-30 -2.62311257e-09] [-1.46476551e-09 3.30773080e-45 -2.62311257e-09] [-3.99730179e-10 3.06751552e-30 2.69953063e-10] [ 3.99730179e-10 -3.06751552e-30 2.69953063e-10] [ 3.99730179e-10 -1.02250517e-30 -2.69953063e-10] [-3.99730179e-10 -3.06751552e-30 -2.69953063e-10] [-1.04009564e-10 -2.04501035e-30 -7.58968415e-10] [ 1.04009564e-10 -2.34874208e-46 -7.58968415e-10] [ 1.04009564e-10 2.04501035e-30 7.58968415e-10] [-1.04009564e-10 2.34874208e-46 7.58968415e-10]] stress = [-2.48871827e-10 -1.66992697e-10 -4.54941501e-10 0.00000000e+00 0.00000000e+00 -5.65239517e-32] energy per atom = -17.775326459819272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0