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 16:54:12 -240.934424 1.114003 BFGS: 1 16:54:12 -240.994410 1.085061 BFGS: 2 16:54:12 -241.162427 0.992594 BFGS: 3 16:54:12 -241.305114 0.898016 BFGS: 4 16:54:12 -241.426057 0.801552 BFGS: 5 16:54:12 -241.527990 0.703384 BFGS: 6 16:54:12 -241.613062 0.603664 BFGS: 7 16:54:12 -241.683010 0.502531 BFGS: 8 16:54:12 -241.739285 0.400122 BFGS: 9 16:54:12 -241.783152 0.296597 BFGS: 10 16:54:12 -241.815792 0.237669 BFGS: 11 16:54:12 -241.838480 0.208600 BFGS: 12 16:54:12 -241.851861 0.147715 BFGS: 13 16:54:12 -241.859431 0.109692 BFGS: 14 16:54:12 -241.865846 0.086629 BFGS: 15 16:54:12 -241.867191 0.062058 BFGS: 16 16:54:12 -241.867880 0.047389 BFGS: 17 16:54:12 -241.868662 0.050912 BFGS: 18 16:54:12 -241.869453 0.044440 BFGS: 19 16:54:12 -241.869938 0.048441 BFGS: 20 16:54:12 -241.870264 0.056663 BFGS: 21 16:54:12 -241.870658 0.061993 BFGS: 22 16:54:12 -241.871191 0.060411 BFGS: 23 16:54:12 -241.871663 0.048711 BFGS: 24 16:54:12 -241.871929 0.034690 BFGS: 25 16:54:12 -241.872088 0.024980 BFGS: 26 16:54:12 -241.872275 0.016551 BFGS: 27 16:54:12 -241.872521 0.017114 BFGS: 28 16:54:12 -241.872748 0.018816 BFGS: 29 16:54:12 -241.872893 0.015114 BFGS: 30 16:54:12 -241.872983 0.012118 BFGS: 31 16:54:12 -241.873055 0.010005 BFGS: 32 16:54:12 -241.873108 0.008227 BFGS: 33 16:54:12 -241.873135 0.009113 BFGS: 34 16:54:12 -241.873148 0.006805 BFGS: 35 16:54:12 -241.873158 0.003726 BFGS: 36 16:54:12 -241.873166 0.003858 BFGS: 37 16:54:12 -241.873170 0.004297 BFGS: 38 16:54:12 -241.873174 0.003362 BFGS: 39 16:54:12 -241.873177 0.001609 BFGS: 40 16:54:12 -241.873178 0.001052 BFGS: 41 16:54:12 -241.873179 0.000820 BFGS: 42 16:54:12 -241.873179 0.000628 BFGS: 43 16:54:12 -241.873179 0.000376 BFGS: 44 16:54:12 -241.873179 0.000184 BFGS: 45 16:54:12 -241.873179 0.000141 BFGS: 46 16:54:12 -241.873179 0.000086 BFGS: 47 16:54:12 -241.873179 0.000066 BFGS: 48 16:54:12 -241.873179 0.000056 BFGS: 49 16:54:12 -241.873179 0.000069 BFGS: 50 16:54:12 -241.873179 0.000068 BFGS: 51 16:54:12 -241.873179 0.000056 BFGS: 52 16:54:12 -241.873179 0.000033 BFGS: 53 16:54:12 -241.873179 0.000032 BFGS: 54 16:54:12 -241.873179 0.000026 BFGS: 55 16:54:12 -241.873179 0.000021 BFGS: 56 16:54:12 -241.873179 0.000015 BFGS: 57 16:54:12 -241.873179 0.000010 BFGS: 58 16:54:12 -241.873179 0.000005 BFGS: 59 16:54:12 -241.873179 0.000005 BFGS: 60 16:54:12 -241.873179 0.000005 BFGS: 61 16:54:12 -241.873179 0.000003 BFGS: 62 16:54:12 -241.873179 0.000002 BFGS: 63 16:54:12 -241.873179 0.000001 BFGS: 64 16:54:12 -241.873179 0.000001 BFGS: 65 16:54:13 -241.873179 0.000001 BFGS: 66 16:54:13 -241.873179 0.000001 BFGS: 67 16:54:13 -241.873179 0.000001 BFGS: 68 16:54:13 -241.873179 0.000001 BFGS: 69 16:54:13 -241.873179 0.000000 BFGS: 70 16:54:13 -241.873179 0.000000 BFGS: 71 16:54:13 -241.873179 0.000000 BFGS: 72 16:54:13 -241.873179 0.000000 BFGS: 73 16:54:13 -241.873179 0.000000 BFGS: 74 16:54:13 -241.873179 0.000000 BFGS: 75 16:54:13 -241.873179 0.000000 BFGS: 76 16:54:13 -241.873179 0.000000 BFGS: 77 16:54:13 -241.873179 0.000000 BFGS: 78 16:54:13 -241.873179 0.000000 BFGS: 79 16:54:13 -241.873179 0.000000 BFGS: 80 16:54:13 -241.873179 0.000000 BFGS: 81 16:54:13 -241.873179 0.000000 BFGS: 82 16:54:13 -241.873179 0.000000 BFGS: 83 16:54:13 -241.873179 0.000000 BFGS: 84 16:54:13 -241.873179 0.000000 BFGS: 85 16:54:13 -241.873179 0.000000 BFGS: 86 16:54:13 -241.873179 0.000000 BFGS: 87 16:54:13 -241.873179 0.000000 BFGS: 88 16:54:13 -241.873179 0.000000 BFGS: 89 16:54:13 -241.873179 0.000000 BFGS: 90 16:54:13 -241.873179 0.000000 BFGS: 91 16:54:13 -241.873179 0.000000 Minimization converged after 91 steps. Maximum force component: 6.726325869488604e-09 eV/Angstrom Maximum stress component: 1.3165607441161832e-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 = [[1.12974989e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.49452938e-33 2.50000000e-01] [8.17129377e-01 3.17129377e-01 1.32637789e-03] [1.82870623e-01 6.82870623e-01 1.32637789e-03] [3.17129377e-01 1.82870623e-01 9.98673622e-01] [6.82870623e-01 8.17129377e-01 9.98673622e-01] [6.03330122e-01 1.03330122e-01 7.50000000e-01] [3.96669878e-01 8.96669878e-01 7.50000000e-01] [1.03330122e-01 3.96669878e-01 2.50000000e-01] [8.96669878e-01 6.03330122e-01 2.50000000e-01] [1.82870623e-01 6.82870623e-01 4.98673622e-01] [8.17129377e-01 3.17129377e-01 4.98673622e-01] [6.82870623e-01 8.17129377e-01 5.01326378e-01] [3.17129377e-01 1.82870623e-01 5.01326378e-01] [3.50129401e-02 1.29613165e-01 2.50000000e-01] [9.64987060e-01 8.70386835e-01 2.50000000e-01] [1.29613165e-01 9.64987060e-01 7.50000000e-01] [8.70386835e-01 3.50129401e-02 7.50000000e-01] [4.64987060e-01 6.29613165e-01 7.50000000e-01] [5.35012940e-01 3.70386835e-01 7.50000000e-01] [3.70386835e-01 4.64987060e-01 2.50000000e-01] [6.29613165e-01 5.35012940e-01 2.50000000e-01] [7.61028618e-01 6.54244306e-02 2.50000000e-01] [2.38971382e-01 9.34575569e-01 2.50000000e-01] [6.54244306e-02 2.38971382e-01 7.50000000e-01] [9.34575569e-01 7.61028618e-01 7.50000000e-01] [7.38971382e-01 5.65424431e-01 7.50000000e-01] [2.61028618e-01 4.34575569e-01 7.50000000e-01] [4.34575569e-01 7.38971382e-01 2.50000000e-01] [5.65424431e-01 2.61028618e-01 2.50000000e-01]] cellpar = Cell([[10.148143322772798, 3.803989405588144e-37, -2.0737242523636443e-39], [5.008436168526739e-36, 10.148143322772798, 1.7854990688160226e-18], [-7.250031227320644e-38, 9.22848955338359e-19, 5.315107320925724]]) forces = [[ 3.75256572e-31 7.44006732e-29 4.28507353e-10] [ 3.12713810e-31 -7.44006732e-29 -4.28507353e-10] [ 6.72632587e-09 6.72632587e-09 2.68317060e-09] [-6.72632587e-09 -6.72632587e-09 2.68317060e-09] [ 6.72632587e-09 -6.72632587e-09 -2.68317060e-09] [-6.72632587e-09 6.72632587e-09 -2.68317060e-09] [ 4.08638188e-09 4.08638188e-09 -1.97759359e-09] [-4.08638188e-09 -4.08638188e-09 -1.97759359e-09] [ 4.08638188e-09 -4.08638188e-09 1.97759359e-09] [-4.08638188e-09 4.08638188e-09 1.97759359e-09] [ 2.60014445e-09 2.60014445e-09 -6.01902442e-09] [-2.60014445e-09 -2.60014445e-09 -6.01902442e-09] [ 2.60014445e-09 -2.60014445e-09 6.01902442e-09] [-2.60014445e-09 2.60014445e-09 6.01902442e-09] [-7.30712909e-11 1.77499013e-09 -2.68883815e-09] [ 7.30712909e-11 -1.77499013e-09 -2.68883815e-09] [ 1.77499013e-09 7.30712909e-11 2.68883815e-09] [-1.77499013e-09 -7.30712909e-11 2.68883815e-09] [ 7.30712909e-11 1.77499013e-09 2.68883815e-09] [-7.30712909e-11 -1.77499013e-09 2.68883815e-09] [-1.77499013e-09 7.30712909e-11 -2.68883815e-09] [ 1.77499013e-09 -7.30712909e-11 -2.68883815e-09] [ 3.54170971e-09 -5.84110112e-09 1.04857736e-09] [-3.54170971e-09 5.84110112e-09 1.04857736e-09] [-5.84110112e-09 -3.54170971e-09 -1.04857736e-09] [ 5.84110112e-09 3.54170971e-09 -1.04857736e-09] [-3.54170971e-09 -5.84110112e-09 -1.04857736e-09] [ 3.54170971e-09 5.84110112e-09 -1.04857736e-09] [ 5.84110112e-09 -3.54170971e-09 1.04857736e-09] [-5.84110112e-09 3.54170971e-09 1.04857736e-09]] stress = [-1.31656074e-10 -1.31656074e-10 -1.07974234e-10 2.96320074e-28 -4.57037489e-34 7.92833662e-52] energy per atom = -8.062439305675857 =============================================== 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.