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:
MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_001
==== 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 00:06:57 -240.991442 1.062065
BFGS: 1 00:06:58 -241.041716 1.034308
BFGS: 2 00:06:58 -241.194879 0.941647
BFGS: 3 00:06:58 -241.330340 0.847222
BFGS: 4 00:06:58 -241.448926 0.751119
BFGS: 5 00:06:58 -241.551229 0.653406
BFGS: 6 00:06:58 -241.637671 0.554142
BFGS: 7 00:06:58 -241.708559 0.453381
BFGS: 8 00:06:58 -241.764131 0.351189
BFGS: 9 00:06:58 -241.804609 0.247658
BFGS: 10 00:06:58 -241.830283 0.142959
BFGS: 11 00:06:58 -241.841792 0.090144
BFGS: 12 00:06:58 -241.844005 0.081463
BFGS: 13 00:06:58 -241.848161 0.067662
BFGS: 14 00:06:58 -241.849637 0.055816
BFGS: 15 00:06:58 -241.850302 0.041136
BFGS: 16 00:06:58 -241.850741 0.033686
BFGS: 17 00:06:58 -241.851256 0.033762
BFGS: 18 00:06:58 -241.851588 0.035248
BFGS: 19 00:06:58 -241.851786 0.041862
BFGS: 20 00:06:58 -241.851957 0.046247
BFGS: 21 00:06:58 -241.852177 0.047120
BFGS: 22 00:06:58 -241.852406 0.041996
BFGS: 23 00:06:58 -241.852607 0.032629
BFGS: 24 00:06:58 -241.852794 0.022600
BFGS: 25 00:06:58 -241.853012 0.019116
BFGS: 26 00:06:58 -241.853244 0.017455
BFGS: 27 00:06:58 -241.853427 0.019744
BFGS: 28 00:06:58 -241.853552 0.023000
BFGS: 29 00:06:58 -241.853659 0.019860
BFGS: 30 00:06:58 -241.853758 0.012479
BFGS: 31 00:06:58 -241.853822 0.008231
BFGS: 32 00:06:58 -241.853851 0.008927
BFGS: 33 00:06:58 -241.853867 0.007260
BFGS: 34 00:06:58 -241.853881 0.004035
BFGS: 35 00:06:58 -241.853890 0.001858
BFGS: 36 00:06:58 -241.853893 0.001579
BFGS: 37 00:06:58 -241.853893 0.001385
BFGS: 38 00:06:58 -241.853894 0.001013
BFGS: 39 00:06:58 -241.853895 0.000755
BFGS: 40 00:06:58 -241.853895 0.000695
BFGS: 41 00:06:58 -241.853895 0.000669
BFGS: 42 00:06:58 -241.853896 0.000516
BFGS: 43 00:06:58 -241.853896 0.000424
BFGS: 44 00:06:58 -241.853896 0.000300
BFGS: 45 00:06:58 -241.853896 0.000263
BFGS: 46 00:06:58 -241.853896 0.000246
BFGS: 47 00:06:58 -241.853896 0.000208
BFGS: 48 00:06:58 -241.853896 0.000137
BFGS: 49 00:06:58 -241.853896 0.000085
BFGS: 50 00:06:58 -241.853896 0.000082
BFGS: 51 00:06:58 -241.853896 0.000073
BFGS: 52 00:06:58 -241.853896 0.000056
BFGS: 53 00:06:58 -241.853896 0.000029
BFGS: 54 00:06:58 -241.853896 0.000019
BFGS: 55 00:06:58 -241.853896 0.000016
BFGS: 56 00:06:58 -241.853896 0.000014
BFGS: 57 00:06:58 -241.853896 0.000009
BFGS: 58 00:06:58 -241.853896 0.000004
BFGS: 59 00:06:58 -241.853896 0.000003
BFGS: 60 00:06:58 -241.853896 0.000003
BFGS: 61 00:06:58 -241.853896 0.000002
BFGS: 62 00:06:58 -241.853896 0.000001
BFGS: 63 00:06:58 -241.853896 0.000001
BFGS: 64 00:06:58 -241.853896 0.000001
BFGS: 65 00:06:58 -241.853896 0.000001
BFGS: 66 00:06:58 -241.853896 0.000001
BFGS: 67 00:06:58 -241.853896 0.000001
BFGS: 68 00:06:58 -241.853896 0.000001
BFGS: 69 00:06:58 -241.853896 0.000001
BFGS: 70 00:06:58 -241.853896 0.000001
BFGS: 71 00:06:58 -241.853896 0.000001
BFGS: 72 00:06:58 -241.853896 0.000001
BFGS: 73 00:06:58 -241.853896 0.000000
BFGS: 74 00:06:58 -241.853896 0.000000
BFGS: 75 00:06:58 -241.853896 0.000000
BFGS: 76 00:06:58 -241.853896 0.000000
BFGS: 77 00:06:58 -241.853896 0.000000
BFGS: 78 00:06:58 -241.853896 0.000000
BFGS: 79 00:06:58 -241.853896 0.000000
BFGS: 80 00:06:58 -241.853896 0.000000
BFGS: 81 00:06:58 -241.853896 0.000000
BFGS: 82 00:06:58 -241.853896 0.000000
BFGS: 83 00:06:58 -241.853896 0.000000
BFGS: 84 00:06:58 -241.853896 0.000000
BFGS: 85 00:06:58 -241.853896 0.000000
BFGS: 86 00:06:58 -241.853896 0.000000
BFGS: 87 00:06:58 -241.853896 0.000000
BFGS: 88 00:06:58 -241.853896 0.000000
BFGS: 89 00:06:58 -241.853896 0.000000
BFGS: 90 00:06:58 -241.853896 0.000000
BFGS: 91 00:06:58 -241.853896 0.000000
BFGS: 92 00:06:58 -241.853896 0.000000
BFGS: 93 00:06:58 -241.853896 0.000000
BFGS: 94 00:06:58 -241.853896 0.000000
BFGS: 95 00:06:58 -241.853896 0.000000
BFGS: 96 00:06:58 -241.853896 0.000000
BFGS: 97 00:06:58 -241.853896 0.000000
BFGS: 98 00:06:58 -241.853896 0.000000
BFGS: 99 00:06:58 -241.853896 0.000000
BFGS: 100 00:06:58 -241.853896 0.000000
BFGS: 101 00:06:58 -241.853896 0.000000
BFGS: 102 00:06:58 -241.853896 0.000000
BFGS: 103 00:06:58 -241.853896 0.000000
BFGS: 104 00:06:58 -241.853896 0.000000
BFGS: 105 00:06:58 -241.853896 0.000000
BFGS: 106 00:06:58 -241.853896 0.000000
BFGS: 107 00:06:58 -241.853896 0.000000
BFGS: 108 00:06:58 -241.853896 0.000000
BFGS: 109 00:06:58 -241.853896 0.000000
BFGS: 110 00:06:58 -241.853896 0.000000
BFGS: 111 00:06:58 -241.853896 0.000000
BFGS: 112 00:06:59 -241.853896 0.000000
BFGS: 113 00:06:59 -241.853896 0.000000
BFGS: 114 00:06:59 -241.853896 0.000000
BFGS: 115 00:06:59 -241.853896 0.000000
BFGS: 116 00:06:59 -241.853896 0.000000
BFGS: 117 00:06:59 -241.853896 0.000000
Minimization converged after 117 steps.
Maximum force component: 6.038546838775525e-09 eV/Angstrom
Maximum stress component: 5.1124044331820597e-11 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 ]
[0.81699194 0.31699194 0.00161536]
[0.18300806 0.68300806 0.00161536]
[0.31699194 0.18300806 0.99838464]
[0.68300806 0.81699194 0.99838464]
[0.60239636 0.10239636 0.75 ]
[0.39760364 0.89760364 0.75 ]
[0.10239636 0.39760364 0.25 ]
[0.89760364 0.60239636 0.25 ]
[0.18300806 0.68300806 0.49838464]
[0.81699194 0.31699194 0.49838464]
[0.68300806 0.81699194 0.50161536]
[0.31699194 0.18300806 0.50161536]
[0.03512338 0.129882 0.25 ]
[0.96487662 0.870118 0.25 ]
[0.129882 0.96487662 0.75 ]
[0.870118 0.03512338 0.75 ]
[0.46487662 0.629882 0.75 ]
[0.53512338 0.370118 0.75 ]
[0.370118 0.46487662 0.25 ]
[0.629882 0.53512338 0.25 ]
[0.76102646 0.06558288 0.25 ]
[0.23897354 0.93441712 0.25 ]
[0.06558288 0.23897354 0.75 ]
[0.93441712 0.76102646 0.75 ]
[0.73897354 0.56558288 0.75 ]
[0.26102646 0.43441712 0.75 ]
[0.43441712 0.73897354 0.25 ]
[0.56558288 0.26102646 0.25 ]]
cellpar = Cell([[10.157623338590634, -5.014190358571943e-37, 1.0690692829240549e-39], [-1.179756882598709e-36, 10.157623338590634, -5.336600013762594e-19], [7.327055814546281e-38, -2.7648857089153184e-19, 5.3132235410488216]])
forces = [[-9.39017806e-31 -6.16499323e-29 1.18471397e-09]
[-1.00161899e-30 6.16499323e-29 -1.18471397e-09]
[-5.09677974e-09 -5.09677974e-09 6.03854684e-09]
[ 5.09677974e-09 5.09677974e-09 6.03854684e-09]
[-5.09677974e-09 5.09677974e-09 -6.03854684e-09]
[ 5.09677974e-09 -5.09677974e-09 -6.03854684e-09]
[ 4.33500785e-09 4.33500785e-09 5.55336116e-10]
[-4.33500785e-09 -4.33500785e-09 5.55336116e-10]
[ 4.33500785e-09 -4.33500785e-09 -5.55336116e-10]
[-4.33500785e-09 4.33500785e-09 -5.55336116e-10]
[ 2.57343103e-10 2.57343103e-10 3.72088195e-09]
[-2.57343103e-10 -2.57343103e-10 3.72088195e-09]
[ 2.57343103e-10 -2.57343103e-10 -3.72088195e-09]
[-2.57343103e-10 2.57343103e-10 -3.72088195e-09]
[ 1.37917763e-09 -2.94744317e-09 3.89410143e-09]
[-1.37917763e-09 2.94744317e-09 3.89410143e-09]
[-2.94744317e-09 -1.37917763e-09 -3.89410143e-09]
[ 2.94744317e-09 1.37917763e-09 -3.89410143e-09]
[-1.37917763e-09 -2.94744317e-09 -3.89410143e-09]
[ 1.37917763e-09 2.94744317e-09 -3.89410143e-09]
[ 2.94744317e-09 -1.37917763e-09 3.89410143e-09]
[-2.94744317e-09 1.37917763e-09 3.89410143e-09]
[-1.35365110e-09 -2.04254066e-09 -1.92550167e-09]
[ 1.35365110e-09 2.04254066e-09 -1.92550167e-09]
[-2.04254066e-09 1.35365110e-09 1.92550167e-09]
[ 2.04254066e-09 -1.35365110e-09 1.92550167e-09]
[ 1.35365110e-09 -2.04254066e-09 1.92550167e-09]
[-1.35365110e-09 2.04254066e-09 1.92550167e-09]
[ 2.04254066e-09 1.35365110e-09 -1.92550167e-09]
[-2.04254066e-09 -1.35365110e-09 -1.92550167e-09]]
stress = [-1.21473509e-11 -1.21473509e-11 -5.11240443e-11 1.69408344e-28
-2.53836558e-50 -1.83230297e-64]
energy per atom = -8.061796534222118
===============================================
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.