element(s):
['Ta']
AFLOW prototype label:
A_tP30_136_af2ij
Parameter names:
['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385']
model name:
EAM_Dynamo_LiSiegelAdams_2003_Ta__MO_103054252769_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta']
representative atom coordinates = [[0. 0. 0. ]
[0.60437979 0.60437979 0. ]
[0.06743562 0.73877911 0. ]
[0.87124792 0.5347056 0. ]
[0.81892311 0.81892311 0.25057385]]
spacegroup = 136
cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]]
=========================================
Step Time Energy fmax
BFGS: 0 15:06:39 -239.412131 1.026849
BFGS: 1 15:06:39 -239.470746 1.007600
BFGS: 2 15:06:39 -239.645046 0.945545
BFGS: 3 15:06:39 -239.791978 0.882698
BFGS: 4 15:06:40 -239.917493 0.812616
BFGS: 5 15:06:40 -240.024278 0.731911
BFGS: 6 15:06:40 -240.113562 0.639098
BFGS: 7 15:06:40 -240.186054 0.533035
BFGS: 8 15:06:40 -240.242651 0.418563
BFGS: 9 15:06:41 -240.285672 0.360437
BFGS: 10 15:06:41 -240.317896 0.317945
BFGS: 11 15:06:41 -240.341826 0.230055
BFGS: 12 15:06:41 -240.355628 0.166196
BFGS: 13 15:06:42 -240.366747 0.151670
BFGS: 14 15:06:42 -240.371426 0.103285
BFGS: 15 15:06:42 -240.372862 0.072983
BFGS: 16 15:06:42 -240.373989 0.064367
BFGS: 17 15:06:42 -240.375415 0.061668
BFGS: 18 15:06:42 -240.376466 0.059453
BFGS: 19 15:06:43 -240.377036 0.073461
BFGS: 20 15:06:43 -240.377480 0.082761
BFGS: 21 15:06:43 -240.378141 0.086939
BFGS: 22 15:06:43 -240.379040 0.078532
BFGS: 23 15:06:43 -240.379934 0.054713
BFGS: 24 15:06:44 -240.380558 0.043834
BFGS: 25 15:06:44 -240.381000 0.034100
BFGS: 26 15:06:44 -240.381394 0.017824
BFGS: 27 15:06:44 -240.381631 0.009004
BFGS: 28 15:06:44 -240.381699 0.007472
BFGS: 29 15:06:45 -240.381713 0.005642
BFGS: 30 15:06:45 -240.381721 0.004419
BFGS: 31 15:06:45 -240.381735 0.004507
BFGS: 32 15:06:45 -240.381746 0.003031
BFGS: 33 15:06:46 -240.381753 0.002941
BFGS: 34 15:06:46 -240.381758 0.002396
BFGS: 35 15:06:46 -240.381761 0.001988
BFGS: 36 15:06:46 -240.381764 0.001411
BFGS: 37 15:06:46 -240.381765 0.000796
BFGS: 38 15:06:47 -240.381765 0.000490
BFGS: 39 15:06:47 -240.381765 0.000331
BFGS: 40 15:06:47 -240.381765 0.000138
BFGS: 41 15:06:47 -240.381765 0.000046
BFGS: 42 15:06:47 -240.381765 0.000015
BFGS: 43 15:06:47 -240.381765 0.000006
BFGS: 44 15:06:48 -240.381765 0.000002
BFGS: 45 15:06:48 -240.381765 0.000000
BFGS: 46 15:06:48 -240.381765 0.000000
BFGS: 47 15:06:48 -240.381765 0.000000
BFGS: 48 15:06:48 -240.381765 0.000000
Minimization converged after 48 steps.
Maximum force component: 2.0709233954432923e-09 eV/Angstrom
Maximum stress component: 9.960198064405295e-12 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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[6.02099384e-01 6.02099384e-01 0.00000000e+00]
[3.97900616e-01 3.97900616e-01 0.00000000e+00]
[8.97900616e-01 1.02099384e-01 5.00000000e-01]
[1.02099384e-01 8.97900616e-01 5.00000000e-01]
[6.47172461e-02 7.38269221e-01 0.00000000e+00]
[9.35282754e-01 2.61730779e-01 0.00000000e+00]
[7.61730779e-01 5.64717246e-01 5.00000000e-01]
[2.38269221e-01 4.35282754e-01 5.00000000e-01]
[4.35282754e-01 2.38269221e-01 5.00000000e-01]
[5.64717246e-01 7.61730779e-01 5.00000000e-01]
[7.38269221e-01 6.47172461e-02 4.06001339e-33]
[2.61730779e-01 9.35282754e-01 0.00000000e+00]
[8.68472992e-01 5.35653108e-01 0.00000000e+00]
[1.31527008e-01 4.64346892e-01 0.00000000e+00]
[9.64346892e-01 3.68472992e-01 5.00000000e-01]
[3.56531084e-02 6.31527008e-01 5.00000000e-01]
[6.31527008e-01 3.56531084e-02 5.00000000e-01]
[3.68472992e-01 9.64346892e-01 5.00000000e-01]
[5.35653108e-01 8.68472992e-01 0.00000000e+00]
[4.64346892e-01 1.31527008e-01 0.00000000e+00]
[8.16078687e-01 8.16078687e-01 2.50966965e-01]
[1.83921313e-01 1.83921313e-01 2.50966965e-01]
[6.83921313e-01 3.16078687e-01 7.50966965e-01]
[3.16078687e-01 6.83921313e-01 7.50966965e-01]
[6.83921313e-01 3.16078687e-01 2.49033035e-01]
[3.16078687e-01 6.83921313e-01 2.49033035e-01]
[8.16078687e-01 8.16078687e-01 7.49033035e-01]
[1.83921313e-01 1.83921313e-01 7.49033035e-01]]
cellpar = Cell([[10.151070213130266, 1.6608815807105737e-36, -1.7700652319399518e-32], [-1.3030668269976722e-36, 10.151070213130271, -4.379885977226785e-17], [-1.220083365058055e-33, -2.2588992043717793e-17, 5.312892667841004]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.54517286e-09 -1.54517286e-09 6.66696301e-27]
[ 1.54517286e-09 1.54517286e-09 -6.66696301e-27]
[ 1.54517286e-09 -1.54517286e-09 6.66696301e-27]
[-1.54517286e-09 1.54517286e-09 -6.66696301e-27]
[-2.07092340e-09 -2.21727554e-10 9.56623201e-28]
[ 2.07092340e-09 2.21727554e-10 -9.56754174e-28]
[ 2.21727554e-10 -2.07092340e-09 8.93542075e-27]
[-2.21727554e-10 2.07092340e-09 -8.93555172e-27]
[ 2.07092340e-09 -2.21727554e-10 9.56688687e-28]
[-2.07092340e-09 2.21727554e-10 -9.56688687e-28]
[-2.21727554e-10 -2.07092340e-09 8.93522429e-27]
[ 2.21727554e-10 2.07092340e-09 -8.93548623e-27]
[ 9.32639590e-10 -5.39112522e-11 2.32611077e-28]
[-9.32639590e-10 5.39112522e-11 -2.32611077e-28]
[ 5.39112522e-11 9.32639590e-10 -4.02406345e-27]
[-5.39112522e-11 -9.32639590e-10 4.02406345e-27]
[-9.32639590e-10 -5.39112522e-11 2.32611077e-28]
[ 9.32639590e-10 5.39112522e-11 -2.32611077e-28]
[-5.39112522e-11 9.32639590e-10 -4.02406345e-27]
[ 5.39112522e-11 -9.32639590e-10 4.02406345e-27]
[ 1.25445481e-09 1.25445481e-09 -1.67224203e-10]
[-1.25445481e-09 -1.25445481e-09 -1.67224203e-10]
[-1.25445481e-09 1.25445481e-09 -1.67224203e-10]
[ 1.25445481e-09 -1.25445481e-09 -1.67224203e-10]
[-1.25445481e-09 1.25445481e-09 1.67224203e-10]
[ 1.25445481e-09 -1.25445481e-09 1.67224203e-10]
[ 1.25445481e-09 1.25445481e-09 1.67224203e-10]
[-1.25445481e-09 -1.25445481e-09 1.67224203e-10]]
stress = [ 8.47435905e-12 8.47435905e-12 -9.96019806e-12 1.89787593e-27
-2.28548084e-34 2.77471603e-50]
energy per atom = -8.012725510503207
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0