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 12:20:09 -188.693512 10.855092 BFGS: 1 12:20:09 -190.840293 5.455376 BFGS: 2 12:20:09 -193.069072 4.691976 BFGS: 3 12:20:09 -194.759198 4.695779 BFGS: 4 12:20:09 -196.238053 4.567390 BFGS: 5 12:20:09 -197.537067 4.239814 BFGS: 6 12:20:09 -198.561609 3.841863 BFGS: 7 12:20:09 -199.443284 3.810486 BFGS: 8 12:20:09 -200.293470 3.960500 BFGS: 9 12:20:10 -201.132823 4.097083 BFGS: 10 12:20:10 -201.967965 4.227173 BFGS: 11 12:20:10 -202.795128 4.333347 BFGS: 12 12:20:10 -203.682996 4.432331 BFGS: 13 12:20:10 -204.592829 4.511217 BFGS: 14 12:20:10 -205.479247 4.555482 BFGS: 15 12:20:10 -206.349090 4.560153 BFGS: 16 12:20:10 -207.229679 4.669051 BFGS: 17 12:20:10 -208.081762 4.666377 BFGS: 18 12:20:10 -208.817058 4.584762 BFGS: 19 12:20:10 -209.451589 4.477197 BFGS: 20 12:20:11 -210.029169 4.376378 BFGS: 21 12:20:11 -210.588038 4.286460 BFGS: 22 12:20:11 -211.143832 4.196473 BFGS: 23 12:20:11 -211.696789 4.100665 BFGS: 24 12:20:11 -212.239549 3.998746 BFGS: 25 12:20:11 -212.759447 3.890707 BFGS: 26 12:20:11 -213.244188 3.763541 BFGS: 27 12:20:11 -213.691197 3.610456 BFGS: 28 12:20:11 -214.096608 3.497122 BFGS: 29 12:20:11 -214.459439 3.329386 BFGS: 30 12:20:11 -214.781713 3.121848 BFGS: 31 12:20:12 -215.071641 3.013694 BFGS: 32 12:20:12 -215.333491 2.911910 BFGS: 33 12:20:12 -215.566650 2.761863 BFGS: 34 12:20:12 -215.777136 2.584752 BFGS: 35 12:20:12 -215.964437 2.349365 BFGS: 36 12:20:12 -216.135067 2.089567 BFGS: 37 12:20:12 -216.284008 1.744143 BFGS: 38 12:20:12 -216.418193 1.758015 BFGS: 39 12:20:12 -216.542229 1.956759 BFGS: 40 12:20:12 -216.666914 2.110641 BFGS: 41 12:20:13 -216.790817 2.206875 BFGS: 42 12:20:13 -216.913052 2.235993 BFGS: 43 12:20:13 -217.032500 2.190686 BFGS: 44 12:20:13 -217.145860 2.100912 BFGS: 45 12:20:13 -217.250707 1.966912 BFGS: 46 12:20:13 -217.345086 1.776948 BFGS: 47 12:20:13 -217.425490 1.506383 BFGS: 48 12:20:13 -217.478548 1.205110 BFGS: 49 12:20:13 -217.518941 0.874752 BFGS: 50 12:20:13 -217.553475 0.586377 BFGS: 51 12:20:14 -217.583310 0.446688 BFGS: 52 12:20:14 -217.607648 0.355501 BFGS: 53 12:20:14 -217.624171 0.380581 BFGS: 54 12:20:14 -217.631385 0.352581 BFGS: 55 12:20:14 -217.637948 0.231370 BFGS: 56 12:20:14 -217.640332 0.197876 BFGS: 57 12:20:14 -217.645837 0.261311 BFGS: 58 12:20:14 -217.648870 0.314577 BFGS: 59 12:20:14 -217.651811 0.179252 BFGS: 60 12:20:15 -217.653433 0.098583 BFGS: 61 12:20:15 -217.654356 0.066998 BFGS: 62 12:20:15 -217.654903 0.081191 BFGS: 63 12:20:15 -217.655288 0.065072 BFGS: 64 12:20:15 -217.655476 0.039691 BFGS: 65 12:20:15 -217.655544 0.022003 BFGS: 66 12:20:15 -217.655566 0.014118 BFGS: 67 12:20:15 -217.655574 0.008365 BFGS: 68 12:20:15 -217.655577 0.003619 BFGS: 69 12:20:15 -217.655578 0.001543 BFGS: 70 12:20:16 -217.655578 0.000420 BFGS: 71 12:20:16 -217.655578 0.000111 BFGS: 72 12:20:16 -217.655578 0.000034 BFGS: 73 12:20:16 -217.655578 0.000044 BFGS: 74 12:20:16 -217.655578 0.000050 BFGS: 75 12:20:16 -217.655578 0.000038 BFGS: 76 12:20:16 -217.655578 0.000014 BFGS: 77 12:20:16 -217.655578 0.000003 BFGS: 78 12:20:16 -217.655578 0.000000 BFGS: 79 12:20:16 -217.655578 0.000000 BFGS: 80 12:20:16 -217.655578 0.000000 BFGS: 81 12:20:17 -217.655578 0.000000 BFGS: 82 12:20:17 -217.655578 0.000000 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.