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_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000
==== 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 16:56:53 -238.797870 0.839861
BFGS: 1 16:56:53 -238.837026 0.827312
BFGS: 2 16:56:53 -238.970523 0.769387
BFGS: 3 16:56:53 -239.069915 0.706831
BFGS: 4 16:56:53 -239.144570 0.639413
BFGS: 5 16:56:53 -239.201632 0.568713
BFGS: 6 16:56:53 -239.246641 0.494689
BFGS: 7 16:56:53 -239.283853 0.417595
BFGS: 8 16:56:53 -239.316512 0.338215
BFGS: 9 16:56:53 -239.346665 0.274959
BFGS: 10 16:56:53 -239.375329 0.253307
BFGS: 11 16:56:53 -239.401960 0.190695
BFGS: 12 16:56:53 -239.418861 0.186614
BFGS: 13 16:56:53 -239.424399 0.164369
BFGS: 14 16:56:53 -239.427297 0.129702
BFGS: 15 16:56:53 -239.428367 0.115718
BFGS: 16 16:56:53 -239.430255 0.101579
BFGS: 17 16:56:54 -239.432081 0.099148
BFGS: 18 16:56:54 -239.433537 0.105835
BFGS: 19 16:56:54 -239.434782 0.111855
BFGS: 20 16:56:54 -239.436286 0.112462
BFGS: 21 16:56:54 -239.438026 0.099244
BFGS: 22 16:56:54 -239.439905 0.069686
BFGS: 23 16:56:54 -239.441378 0.055906
BFGS: 24 16:56:54 -239.442515 0.043940
BFGS: 25 16:56:54 -239.443525 0.021707
BFGS: 26 16:56:54 -239.444041 0.014166
BFGS: 27 16:56:54 -239.444196 0.010822
BFGS: 28 16:56:54 -239.444227 0.008233
BFGS: 29 16:56:54 -239.444247 0.005538
BFGS: 30 16:56:54 -239.444263 0.002812
BFGS: 31 16:56:54 -239.444268 0.001595
BFGS: 32 16:56:54 -239.444270 0.001580
BFGS: 33 16:56:54 -239.444270 0.001394
BFGS: 34 16:56:54 -239.444271 0.001079
BFGS: 35 16:56:54 -239.444272 0.000899
BFGS: 36 16:56:54 -239.444273 0.001041
BFGS: 37 16:56:54 -239.444273 0.001022
BFGS: 38 16:56:54 -239.444273 0.000861
BFGS: 39 16:56:54 -239.444273 0.000543
BFGS: 40 16:56:55 -239.444274 0.000440
BFGS: 41 16:56:55 -239.444274 0.000249
BFGS: 42 16:56:55 -239.444274 0.000092
BFGS: 43 16:56:55 -239.444274 0.000017
BFGS: 44 16:56:55 -239.444274 0.000005
BFGS: 45 16:56:55 -239.444274 0.000001
BFGS: 46 16:56:55 -239.444274 0.000000
BFGS: 47 16:56:55 -239.444274 0.000000
Minimization converged after 47 steps.
Maximum force component: 2.9957754204003067e-09 eV/Angstrom
Maximum stress component: 1.5625550030484364e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[6.01248618e-01 6.01248618e-01 1.43827747e-33]
[3.98751382e-01 3.98751382e-01 4.31483242e-34]
[8.98751382e-01 1.01248618e-01 5.00000000e-01]
[1.01248618e-01 8.98751382e-01 5.00000000e-01]
[6.56992686e-02 7.35592632e-01 7.19138737e-33]
[9.34300731e-01 2.64407368e-01 0.00000000e+00]
[7.64407368e-01 5.65699269e-01 5.00000000e-01]
[2.35592632e-01 4.34300731e-01 5.00000000e-01]
[4.34300731e-01 2.35592632e-01 5.00000000e-01]
[5.65699269e-01 7.64407368e-01 5.00000000e-01]
[7.35592632e-01 6.56992686e-02 8.37796629e-33]
[2.64407368e-01 9.34300731e-01 0.00000000e+00]
[8.68318737e-01 5.36398575e-01 8.62966485e-33]
[1.31681263e-01 4.63601425e-01 0.00000000e+00]
[9.63601425e-01 3.68318737e-01 5.00000000e-01]
[3.63985749e-02 6.31681263e-01 5.00000000e-01]
[6.31681263e-01 3.63985749e-02 5.00000000e-01]
[3.68318737e-01 9.63601425e-01 5.00000000e-01]
[5.36398575e-01 8.68318737e-01 0.00000000e+00]
[4.63601425e-01 1.31681263e-01 8.12626773e-33]
[8.16943298e-01 8.16943298e-01 2.50396396e-01]
[1.83056702e-01 1.83056702e-01 2.50396396e-01]
[6.83056702e-01 3.16943298e-01 7.50396396e-01]
[3.16943298e-01 6.83056702e-01 7.50396396e-01]
[6.83056702e-01 3.16943298e-01 2.49603604e-01]
[3.16943298e-01 6.83056702e-01 2.49603604e-01]
[8.16943298e-01 8.16943298e-01 7.49603604e-01]
[1.83056702e-01 1.83056702e-01 7.49603604e-01]]
cellpar = Cell([[10.147187282700287, 4.100952887446645e-36, 1.1265251235587348e-31], [8.537202331359841e-37, 10.147187282700282, -1.4451929962059806e-17], [2.751566267308557e-33, -7.479973193220904e-18, 5.356212494318352]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 6.76286261e-10 6.76286261e-10 -9.63187276e-28]
[-6.76286261e-10 -6.76286261e-10 9.63187276e-28]
[-6.76286261e-10 6.76286261e-10 -9.63187276e-28]
[ 6.76286261e-10 -6.76286261e-10 9.63187276e-28]
[ 2.99577542e-09 5.71030422e-10 -8.13278737e-28]
[-2.99577542e-09 -5.71030422e-10 8.13278737e-28]
[-5.71030422e-10 2.99577542e-09 -4.26667365e-27]
[ 5.71030422e-10 -2.99577542e-09 4.26670666e-27]
[-2.99577542e-09 5.71030422e-10 -8.13278737e-28]
[ 2.99577542e-09 -5.71030422e-10 8.13278737e-28]
[ 5.71030422e-10 2.99577542e-09 -4.26670666e-27]
[-5.71030422e-10 -2.99577542e-09 4.26667365e-27]
[-2.12115973e-09 -1.39682545e-09 1.98940090e-27]
[ 2.12115973e-09 1.39682545e-09 -1.98940090e-27]
[ 1.39682545e-09 -2.12115973e-09 3.02101962e-27]
[-1.39682545e-09 2.12115973e-09 -3.02105263e-27]
[ 2.12115973e-09 -1.39682545e-09 1.98940090e-27]
[-2.12115973e-09 1.39682545e-09 -1.98940090e-27]
[-1.39682545e-09 -2.12115973e-09 3.02108564e-27]
[ 1.39682545e-09 2.12115973e-09 -3.02101962e-27]
[-1.74186250e-09 -1.74186250e-09 -6.79991164e-10]
[ 1.74186250e-09 1.74186250e-09 -6.79991164e-10]
[ 1.74186250e-09 -1.74186250e-09 -6.79991164e-10]
[-1.74186250e-09 1.74186250e-09 -6.79991164e-10]
[ 1.74186250e-09 -1.74186250e-09 6.79991164e-10]
[-1.74186250e-09 1.74186250e-09 6.79991164e-10]
[-1.74186250e-09 -1.74186250e-09 6.79991164e-10]
[ 1.74186250e-09 1.74186250e-09 6.79991164e-10]]
stress = [-1.56255500e-10 -1.56255500e-10 -1.44640603e-10 -3.46956909e-26
1.41741493e-35 -2.37193273e-63]
energy per atom = -7.981476503841098
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0