element(s): ['H', 'W'] AFLOW prototype label: A5B_oP12_28_c2d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1253', '0.58707329', '0.5002204', '0.84626775', '0.55635221', '0.13827679', '0.022328317', '0.89711565', '0.69471135', '0.55249409', '0.92665342', '0.27024102', '0.043925651'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'W'] representative atom coordinates = [[0.25 0.84626775 0.55635221] [0.89711565 0.69471135 0.55249409] [0.92665342 0.27024102 0.04392565] [0.25 0.13827679 0.02232832]] spacegroup = 28 cell = [[6.1253, 0, 0], [0, 3.596, 0], [0, 0, 3.064]] ========================================= Step Time Energy fmax BFGS: 0 16:58:18 -188.693512 10.8551 BFGS: 1 16:58:18 -190.840293 5.4554 BFGS: 2 16:58:18 -193.069072 4.6920 BFGS: 3 16:58:18 -194.759198 4.6958 BFGS: 4 16:58:18 -196.238053 4.5674 BFGS: 5 16:58:18 -197.537067 4.2398 BFGS: 6 16:58:18 -198.561609 3.8419 BFGS: 7 16:58:18 -199.443284 3.8105 BFGS: 8 16:58:18 -200.293470 3.9605 BFGS: 9 16:58:18 -201.132823 4.0971 BFGS: 10 16:58:18 -201.967965 4.2272 BFGS: 11 16:58:18 -202.795128 4.3333 BFGS: 12 16:58:18 -203.682996 4.4323 BFGS: 13 16:58:18 -204.592829 4.5112 BFGS: 14 16:58:18 -205.479247 4.5555 BFGS: 15 16:58:18 -206.349090 4.5602 BFGS: 16 16:58:18 -207.229679 4.6691 BFGS: 17 16:58:18 -208.081762 4.6664 BFGS: 18 16:58:18 -208.817058 4.5848 BFGS: 19 16:58:18 -209.451589 4.4772 BFGS: 20 16:58:18 -210.029169 4.3764 BFGS: 21 16:58:18 -210.588038 4.2865 BFGS: 22 16:58:18 -211.143832 4.1965 BFGS: 23 16:58:18 -211.696789 4.1007 BFGS: 24 16:58:18 -212.239549 3.9987 BFGS: 25 16:58:18 -212.759447 3.8907 BFGS: 26 16:58:19 -213.244188 3.7635 BFGS: 27 16:58:19 -213.691197 3.6105 BFGS: 28 16:58:19 -214.096608 3.4971 BFGS: 29 16:58:19 -214.459439 3.3294 BFGS: 30 16:58:19 -214.781713 3.1218 BFGS: 31 16:58:19 -215.071641 3.0137 BFGS: 32 16:58:19 -215.333491 2.9119 BFGS: 33 16:58:19 -215.566650 2.7619 BFGS: 34 16:58:19 -215.777136 2.5848 BFGS: 35 16:58:19 -215.964437 2.3494 BFGS: 36 16:58:19 -216.135067 2.0896 BFGS: 37 16:58:19 -216.284008 1.7441 BFGS: 38 16:58:19 -216.418193 1.7580 BFGS: 39 16:58:19 -216.542229 1.9568 BFGS: 40 16:58:19 -216.666914 2.1106 BFGS: 41 16:58:19 -216.790817 2.2069 BFGS: 42 16:58:19 -216.913052 2.2360 BFGS: 43 16:58:19 -217.032500 2.1907 BFGS: 44 16:58:19 -217.145860 2.1009 BFGS: 45 16:58:19 -217.250707 1.9669 BFGS: 46 16:58:19 -217.345086 1.7769 BFGS: 47 16:58:19 -217.425490 1.5064 BFGS: 48 16:58:19 -217.478548 1.2051 BFGS: 49 16:58:19 -217.518941 0.8748 BFGS: 50 16:58:19 -217.553475 0.5864 BFGS: 51 16:58:19 -217.583310 0.4467 BFGS: 52 16:58:19 -217.607648 0.3555 BFGS: 53 16:58:19 -217.624171 0.3806 BFGS: 54 16:58:19 -217.631385 0.3526 BFGS: 55 16:58:19 -217.637948 0.2314 BFGS: 56 16:58:19 -217.640332 0.1979 BFGS: 57 16:58:19 -217.645837 0.2613 BFGS: 58 16:58:19 -217.648870 0.3146 BFGS: 59 16:58:19 -217.651811 0.1793 BFGS: 60 16:58:19 -217.653433 0.0986 BFGS: 61 16:58:19 -217.654356 0.0670 BFGS: 62 16:58:19 -217.654903 0.0812 BFGS: 63 16:58:19 -217.655288 0.0651 BFGS: 64 16:58:19 -217.655476 0.0397 BFGS: 65 16:58:19 -217.655544 0.0220 BFGS: 66 16:58:19 -217.655566 0.0141 BFGS: 67 16:58:19 -217.655574 0.0084 BFGS: 68 16:58:19 -217.655577 0.0036 BFGS: 69 16:58:19 -217.655578 0.0015 BFGS: 70 16:58:19 -217.655578 0.0004 BFGS: 71 16:58:19 -217.655578 0.0001 BFGS: 72 16:58:19 -217.655578 0.0000 BFGS: 73 16:58:19 -217.655578 0.0000 BFGS: 74 16:58:19 -217.655578 0.0001 BFGS: 75 16:58:19 -217.655578 0.0000 BFGS: 76 16:58:19 -217.655578 0.0000 BFGS: 77 16:58:19 -217.655578 0.0000 BFGS: 78 16:58:19 -217.655578 0.0000 BFGS: 79 16:58:19 -217.655578 0.0000 BFGS: 80 16:58:19 -217.655578 0.0000 BFGS: 81 16:58:19 -217.655578 0.0000 BFGS: 82 16:58:19 -217.655578 0.0000 Minimization converged after 82 steps. Maximum force component: 5.042326931393444e-09 eV/Angstrom Maximum stress component: 4.669433984812307e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[2.50000000e-01 5.70348371e-01 5.45253335e-01] [7.50000000e-01 4.29651629e-01 5.45253335e-01] [9.99092825e-01 7.67863931e-01 5.45253335e-01] [9.07174933e-04 2.32136069e-01 5.45253335e-01] [4.99092825e-01 2.32136069e-01 5.45253335e-01] [5.00907175e-01 7.67863931e-01 5.45253335e-01] [8.91381448e-01 3.84601665e-01 4.52533348e-02] [1.08618552e-01 6.15398335e-01 4.52533348e-02] [3.91381448e-01 6.15398335e-01 4.52533348e-02] [6.08618552e-01 3.84601665e-01 4.52533348e-02] [2.50000000e-01 1.03767690e-01 4.52533348e-02] [7.50000000e-01 8.96232310e-01 4.52533348e-02]] cellpar = Cell([5.284436263302705, 3.3402473359165845, 2.523459679196514]) forces = [[ 0.00000000e+00 2.52329806e-10 4.76050207e-09] [-2.08434259e-30 -2.52329806e-10 4.76050207e-09] [ 3.34719680e-10 3.80856581e-10 -5.04232693e-09] [-3.34719680e-10 -3.80856581e-10 -5.04232693e-09] [ 3.34719680e-10 -3.80856581e-10 -5.04232693e-09] [-3.34719680e-10 3.80856581e-10 -5.04232693e-09] [ 1.88934979e-10 1.45752540e-10 1.08980009e-09] [-1.88934979e-10 -1.45752540e-10 1.08980009e-09] [ 1.88934979e-10 -1.45752540e-10 1.08980009e-09] [-1.88934979e-10 1.45752540e-10 1.08980009e-09] [ 0.00000000e+00 1.35813860e-09 3.14455013e-09] [-9.11899882e-31 -1.35813860e-09 3.14455013e-09]] stress = [ 3.23251490e-11 -4.66943398e-11 4.11525566e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -18.137964832578742 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B_oP12_28_c2d_c, while relaxed is A5B_oP12_51_eij_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.