element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 15:06:19 -240.934424 1.114003 BFGS: 1 15:06:19 -240.994410 1.085061 BFGS: 2 15:06:19 -241.162427 0.992594 BFGS: 3 15:06:19 -241.305114 0.898016 BFGS: 4 15:06:20 -241.426057 0.801552 BFGS: 5 15:06:20 -241.527990 0.703384 BFGS: 6 15:06:20 -241.613062 0.603664 BFGS: 7 15:06:20 -241.683010 0.502531 BFGS: 8 15:06:20 -241.739285 0.400122 BFGS: 9 15:06:20 -241.783152 0.296597 BFGS: 10 15:06:20 -241.815792 0.237669 BFGS: 11 15:06:21 -241.838480 0.208600 BFGS: 12 15:06:21 -241.851861 0.147715 BFGS: 13 15:06:21 -241.859431 0.109692 BFGS: 14 15:06:21 -241.865846 0.086629 BFGS: 15 15:06:21 -241.867191 0.062058 BFGS: 16 15:06:21 -241.867880 0.047389 BFGS: 17 15:06:21 -241.868662 0.050912 BFGS: 18 15:06:21 -241.869453 0.044440 BFGS: 19 15:06:22 -241.869938 0.048441 BFGS: 20 15:06:22 -241.870264 0.056663 BFGS: 21 15:06:22 -241.870658 0.061993 BFGS: 22 15:06:22 -241.871191 0.060411 BFGS: 23 15:06:22 -241.871663 0.048711 BFGS: 24 15:06:22 -241.871929 0.034690 BFGS: 25 15:06:22 -241.872088 0.024980 BFGS: 26 15:06:22 -241.872275 0.016551 BFGS: 27 15:06:22 -241.872521 0.017114 BFGS: 28 15:06:23 -241.872748 0.018816 BFGS: 29 15:06:23 -241.872893 0.015114 BFGS: 30 15:06:23 -241.872983 0.012118 BFGS: 31 15:06:23 -241.873055 0.010005 BFGS: 32 15:06:23 -241.873108 0.008227 BFGS: 33 15:06:23 -241.873135 0.009113 BFGS: 34 15:06:23 -241.873148 0.006805 BFGS: 35 15:06:24 -241.873158 0.003726 BFGS: 36 15:06:24 -241.873166 0.003858 BFGS: 37 15:06:24 -241.873170 0.004297 BFGS: 38 15:06:24 -241.873174 0.003362 BFGS: 39 15:06:24 -241.873177 0.001609 BFGS: 40 15:06:24 -241.873178 0.001052 BFGS: 41 15:06:24 -241.873179 0.000820 BFGS: 42 15:06:24 -241.873179 0.000628 BFGS: 43 15:06:24 -241.873179 0.000376 BFGS: 44 15:06:25 -241.873179 0.000184 BFGS: 45 15:06:25 -241.873179 0.000141 BFGS: 46 15:06:25 -241.873179 0.000086 BFGS: 47 15:06:25 -241.873179 0.000066 BFGS: 48 15:06:25 -241.873179 0.000056 BFGS: 49 15:06:25 -241.873179 0.000069 BFGS: 50 15:06:25 -241.873179 0.000068 BFGS: 51 15:06:25 -241.873179 0.000056 BFGS: 52 15:06:25 -241.873179 0.000033 BFGS: 53 15:06:26 -241.873179 0.000032 BFGS: 54 15:06:26 -241.873179 0.000026 BFGS: 55 15:06:26 -241.873179 0.000021 BFGS: 56 15:06:26 -241.873179 0.000015 BFGS: 57 15:06:26 -241.873179 0.000010 BFGS: 58 15:06:26 -241.873179 0.000005 BFGS: 59 15:06:26 -241.873179 0.000005 BFGS: 60 15:06:26 -241.873179 0.000005 BFGS: 61 15:06:26 -241.873179 0.000003 BFGS: 62 15:06:26 -241.873179 0.000002 BFGS: 63 15:06:26 -241.873179 0.000001 BFGS: 64 15:06:27 -241.873179 0.000001 BFGS: 65 15:06:27 -241.873179 0.000001 BFGS: 66 15:06:27 -241.873179 0.000001 BFGS: 67 15:06:27 -241.873179 0.000001 BFGS: 68 15:06:27 -241.873179 0.000001 BFGS: 69 15:06:27 -241.873179 0.000000 BFGS: 70 15:06:27 -241.873179 0.000000 BFGS: 71 15:06:27 -241.873179 0.000000 BFGS: 72 15:06:28 -241.873179 0.000000 BFGS: 73 15:06:28 -241.873179 0.000000 BFGS: 74 15:06:28 -241.873179 0.000000 BFGS: 75 15:06:28 -241.873179 0.000000 BFGS: 76 15:06:28 -241.873179 0.000000 BFGS: 77 15:06:28 -241.873179 0.000000 BFGS: 78 15:06:28 -241.873179 0.000000 BFGS: 79 15:06:29 -241.873179 0.000000 BFGS: 80 15:06:29 -241.873179 0.000000 BFGS: 81 15:06:29 -241.873179 0.000000 BFGS: 82 15:06:29 -241.873179 0.000000 BFGS: 83 15:06:29 -241.873179 0.000000 BFGS: 84 15:06:29 -241.873179 0.000000 BFGS: 85 15:06:29 -241.873179 0.000000 BFGS: 86 15:06:30 -241.873179 0.000000 BFGS: 87 15:06:30 -241.873179 0.000000 BFGS: 88 15:06:30 -241.873179 0.000000 BFGS: 89 15:06:30 -241.873179 0.000000 BFGS: 90 15:06:30 -241.873179 0.000000 BFGS: 91 15:06:30 -241.873179 0.000000 Minimization converged after 91 steps. Maximum force component: 6.72633443017341e-09 eV/Angstrom Maximum stress component: 1.3165603709151548e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0.5 0.75 ] [0.5 0. 0.25 ] [0.81712938 0.31712938 0.00132638] [0.18287062 0.68287062 0.00132638] [0.31712938 0.18287062 0.99867362] [0.68287062 0.81712938 0.99867362] [0.60333012 0.10333012 0.75 ] [0.39666988 0.89666988 0.75 ] [0.10333012 0.39666988 0.25 ] [0.89666988 0.60333012 0.25 ] [0.18287062 0.68287062 0.49867362] [0.81712938 0.31712938 0.49867362] [0.68287062 0.81712938 0.50132638] [0.31712938 0.18287062 0.50132638] [0.03501294 0.12961317 0.25 ] [0.96498706 0.87038683 0.25 ] [0.12961317 0.96498706 0.75 ] [0.87038683 0.03501294 0.75 ] [0.46498706 0.62961317 0.75 ] [0.53501294 0.37038683 0.75 ] [0.37038683 0.46498706 0.25 ] [0.62961317 0.53501294 0.25 ] [0.76102862 0.06542443 0.25 ] [0.23897138 0.93457557 0.25 ] [0.06542443 0.23897138 0.75 ] [0.93457557 0.76102862 0.75 ] [0.73897138 0.56542443 0.75 ] [0.26102862 0.43457557 0.75 ] [0.43457557 0.73897138 0.25 ] [0.56542443 0.26102862 0.25 ]] cellpar = Cell([[10.148143322772798, -2.8060694463927227e-36, -1.0368621262207629e-39], [4.492536821449189e-36, 10.1481433227728, -2.88434629945193e-18], [-3.625015613660308e-38, -1.4902217453755292e-18, 5.315107320925723]]) forces = [[-5.00342095e-31 -1.20140851e-28 4.28501006e-10] [-5.00342095e-31 1.20140851e-28 -4.28501006e-10] [ 6.72633443e-09 6.72633443e-09 2.68318526e-09] [-6.72633443e-09 -6.72633443e-09 2.68318526e-09] [ 6.72633443e-09 -6.72633443e-09 -2.68318526e-09] [-6.72633443e-09 6.72633443e-09 -2.68318526e-09] [ 4.08638573e-09 4.08638573e-09 -1.97760376e-09] [-4.08638573e-09 -4.08638573e-09 -1.97760376e-09] [ 4.08638573e-09 -4.08638573e-09 1.97760376e-09] [-4.08638573e-09 4.08638573e-09 1.97760376e-09] [ 2.60014704e-09 2.60014704e-09 -6.01904139e-09] [-2.60014704e-09 -2.60014704e-09 -6.01904139e-09] [ 2.60014704e-09 -2.60014704e-09 6.01904139e-09] [-2.60014704e-09 2.60014704e-09 6.01904139e-09] [-7.30711322e-11 1.77499234e-09 -2.68883908e-09] [ 7.30711322e-11 -1.77499234e-09 -2.68883908e-09] [ 1.77499234e-09 7.30711322e-11 2.68883908e-09] [-1.77499234e-09 -7.30711322e-11 2.68883908e-09] [ 7.30711322e-11 1.77499234e-09 2.68883908e-09] [-7.30711322e-11 -1.77499234e-09 2.68883908e-09] [-1.77499234e-09 7.30711322e-11 -2.68883908e-09] [ 1.77499234e-09 -7.30711322e-11 -2.68883908e-09] [ 3.54171076e-09 -5.84110800e-09 1.04858223e-09] [-3.54171076e-09 5.84110800e-09 1.04858223e-09] [-5.84110800e-09 -3.54171076e-09 -1.04858223e-09] [ 5.84110800e-09 3.54171076e-09 -1.04858223e-09] [-3.54171076e-09 -5.84110800e-09 -1.04858223e-09] [ 3.54171076e-09 5.84110800e-09 -1.04858223e-09] [ 5.84110800e-09 -3.54171076e-09 1.04858223e-09] [-5.84110800e-09 3.54171076e-09 1.04858223e-09]] stress = [-1.31656037e-10 -1.31656037e-10 -1.07974372e-10 -2.87794631e-28 2.28518745e-34 1.03811995e-52] energy per atom = -8.062439305675854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.