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.