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_2004NISTretabulation_CuTa__MO_950828638160_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 17:56:57 -238.797874 0.839727
BFGS: 1 17:56:57 -238.837021 0.827115
BFGS: 2 17:56:57 -238.970529 0.769550
BFGS: 3 17:56:57 -239.069909 0.706667
BFGS: 4 17:56:58 -239.144557 0.639428
BFGS: 5 17:56:58 -239.201611 0.568582
BFGS: 6 17:56:58 -239.246611 0.494624
BFGS: 7 17:56:58 -239.283846 0.417844
BFGS: 8 17:56:58 -239.316489 0.338328
BFGS: 9 17:56:58 -239.346645 0.275059
BFGS: 10 17:56:58 -239.375316 0.253308
BFGS: 11 17:56:59 -239.401981 0.190587
BFGS: 12 17:56:59 -239.418854 0.186590
BFGS: 13 17:56:59 -239.424377 0.164530
BFGS: 14 17:56:59 -239.427286 0.129517
BFGS: 15 17:56:59 -239.428358 0.116141
BFGS: 16 17:56:59 -239.430275 0.101676
BFGS: 17 17:56:59 -239.432045 0.099144
BFGS: 18 17:56:59 -239.433550 0.105734
BFGS: 19 17:56:59 -239.434769 0.112310
BFGS: 20 17:56:59 -239.436264 0.112591
BFGS: 21 17:57:00 -239.438081 0.098693
BFGS: 22 17:57:00 -239.439896 0.069061
BFGS: 23 17:57:00 -239.441350 0.055907
BFGS: 24 17:57:00 -239.442528 0.043526
BFGS: 25 17:57:00 -239.443500 0.021847
BFGS: 26 17:57:00 -239.444038 0.013879
BFGS: 27 17:57:00 -239.444187 0.010732
BFGS: 28 17:57:00 -239.444219 0.008148
BFGS: 29 17:57:00 -239.444238 0.005499
BFGS: 30 17:57:00 -239.444254 0.002736
BFGS: 31 17:57:01 -239.444260 0.001649
BFGS: 32 17:57:01 -239.444261 0.001604
BFGS: 33 17:57:01 -239.444262 0.001405
BFGS: 34 17:57:02 -239.444263 0.001099
BFGS: 35 17:57:02 -239.444264 0.000957
BFGS: 36 17:57:02 -239.444264 0.001038
BFGS: 37 17:57:03 -239.444265 0.001023
BFGS: 38 17:57:03 -239.444265 0.000865
BFGS: 39 17:57:03 -239.444265 0.000549
BFGS: 40 17:57:04 -239.444266 0.000470
BFGS: 41 17:57:04 -239.444266 0.000266
BFGS: 42 17:57:04 -239.444266 0.000094
BFGS: 43 17:57:05 -239.444266 0.000018
BFGS: 44 17:57:05 -239.444266 0.000005
BFGS: 45 17:57:05 -239.444266 0.000001
BFGS: 46 17:57:05 -239.444266 0.000000
BFGS: 47 17:57:05 -239.444266 0.000000
Minimization converged after 47 steps.
Maximum force component: 3.2623651889598424e-09 eV/Angstrom
Maximum stress component: 1.6060444735162079e-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]
[6.01249004e-01 6.01249004e-01 2.15741580e-33]
[3.98750996e-01 3.98750996e-01 0.00000000e+00]
[8.98750996e-01 1.01249004e-01 5.00000000e-01]
[1.01249004e-01 8.98750996e-01 5.00000000e-01]
[6.57002886e-02 7.35592001e-01 0.00000000e+00]
[9.34299711e-01 2.64407999e-01 8.62966321e-34]
[7.64407999e-01 5.65700289e-01 5.00000000e-01]
[2.35592001e-01 4.34299711e-01 5.00000000e-01]
[4.34299711e-01 2.35592001e-01 5.00000000e-01]
[5.65700289e-01 7.64407999e-01 5.00000000e-01]
[7.35592001e-01 6.57002886e-02 0.00000000e+00]
[2.64407999e-01 9.34299711e-01 5.75310881e-33]
[8.68318352e-01 5.36399536e-01 3.16420984e-33]
[1.31681648e-01 4.63600464e-01 0.00000000e+00]
[9.63600464e-01 3.68318352e-01 5.00000000e-01]
[3.63995358e-02 6.31681648e-01 5.00000000e-01]
[6.31681648e-01 3.63995358e-02 5.00000000e-01]
[3.68318352e-01 9.63600464e-01 5.00000000e-01]
[5.36399536e-01 8.68318352e-01 2.87655440e-33]
[4.63600464e-01 1.31681648e-01 0.00000000e+00]
[8.16944600e-01 8.16944600e-01 2.50396515e-01]
[1.83055400e-01 1.83055400e-01 2.50396515e-01]
[6.83055400e-01 3.16944600e-01 7.50396515e-01]
[3.16944600e-01 6.83055400e-01 7.50396515e-01]
[6.83055400e-01 3.16944600e-01 2.49603485e-01]
[3.16944600e-01 6.83055400e-01 2.49603485e-01]
[8.16944600e-01 8.16944600e-01 7.49603485e-01]
[1.83055400e-01 1.83055400e-01 7.49603485e-01]]
cellpar = Cell([[10.1471943634155, 5.397011236630072e-36, 1.9911201949217093e-31], [-6.269829950214449e-37, 10.147194363415503, -8.838383411922705e-18], [3.2756411514113384e-32, -4.581014472100153e-18, 5.356213509145575]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 4.37334814e-10 4.37334814e-10 -3.80926257e-28]
[-4.37334814e-10 -4.37334814e-10 3.80918005e-28]
[-4.37334814e-10 4.37334814e-10 -3.80926257e-28]
[ 4.37334814e-10 -4.37334814e-10 3.80927031e-28]
[ 3.26236519e-09 3.11334184e-10 -2.71177508e-28]
[-3.26236519e-09 -3.11334184e-10 2.71177508e-28]
[-3.11334184e-10 3.26236519e-09 -2.84157702e-27]
[ 3.11334184e-10 -3.26236519e-09 2.84157702e-27]
[-3.26236519e-09 3.11334184e-10 -2.71177508e-28]
[ 3.26236519e-09 -3.11334184e-10 2.71177508e-28]
[ 3.11334184e-10 3.26236519e-09 -2.84157702e-27]
[-3.11334184e-10 -3.26236519e-09 2.84157702e-27]
[-1.94438936e-09 -1.58888619e-09 1.38394761e-27]
[ 1.94438936e-09 1.58888619e-09 -1.38394348e-27]
[ 1.58888619e-09 -1.94438936e-09 1.69359707e-27]
[-1.58888619e-09 1.94438936e-09 -1.69360532e-27]
[ 1.94438936e-09 -1.58888619e-09 1.38394348e-27]
[-1.94438936e-09 1.58888619e-09 -1.38394348e-27]
[-1.58888619e-09 -1.94438936e-09 1.69360532e-27]
[ 1.58888619e-09 1.94438936e-09 -1.69359707e-27]
[-1.84987602e-09 -1.84987602e-09 1.51516490e-10]
[ 1.84987602e-09 1.84987602e-09 1.51516490e-10]
[ 1.84987602e-09 -1.84987602e-09 1.51516490e-10]
[-1.84987602e-09 1.84987602e-09 1.51516490e-10]
[ 1.84987602e-09 -1.84987602e-09 -1.51516490e-10]
[-1.84987602e-09 1.84987602e-09 -1.51516490e-10]
[-1.84987602e-09 -1.84987602e-09 -1.51516490e-10]
[ 1.84987602e-09 1.84987602e-09 -1.51516490e-10]]
stress = [-1.60604447e-10 -1.60604447e-10 -1.50632165e-10 -1.50528495e-26
4.53572376e-34 1.35709242e-49]
energy per atom = -7.981475521092402
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0