element(s):
['Ta']
AFLOW prototype label:
A_tP22_136_af2i
Parameter names:
['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909']
model name:
EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta']
representative atom coordinates = [[0. 0. 0. ]
[0.60433614 0.60433614 0. ]
[0.93152738 0.2588458 0. ]
[0.87856864 0.53835909 0. ]]
spacegroup = 136
cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]]
=========================================
Step Time Energy fmax
BFGS: 0 17:33:01 -151.761619 0.7211
BFGS: 1 17:33:01 -151.808194 0.6664
BFGS: 2 17:33:01 -151.900377 0.4108
BFGS: 3 17:33:01 -151.904373 0.3773
BFGS: 4 17:33:01 -151.918935 0.2456
BFGS: 5 17:33:01 -151.929314 0.1989
BFGS: 6 17:33:01 -151.942353 0.2447
BFGS: 7 17:33:01 -151.955768 0.2468
BFGS: 8 17:33:01 -151.968797 0.2195
BFGS: 9 17:33:01 -151.980550 0.2034
BFGS: 10 17:33:01 -151.990390 0.2396
BFGS: 11 17:33:01 -151.998307 0.2744
BFGS: 12 17:33:01 -152.004751 0.2943
BFGS: 13 17:33:01 -152.015683 0.3035
BFGS: 14 17:33:01 -152.030949 0.2936
BFGS: 15 17:33:01 -152.047584 0.2778
BFGS: 16 17:33:01 -152.065179 0.3009
BFGS: 17 17:33:01 -152.083073 0.3043
BFGS: 18 17:33:01 -152.100495 0.2903
BFGS: 19 17:33:01 -152.116617 0.2605
BFGS: 20 17:33:01 -152.130598 0.2180
BFGS: 21 17:33:01 -152.141798 0.1686
BFGS: 22 17:33:01 -152.149826 0.1257
BFGS: 23 17:33:01 -152.154939 0.1259
BFGS: 24 17:33:01 -152.158990 0.1416
BFGS: 25 17:33:01 -152.166997 0.1955
BFGS: 26 17:33:01 -152.176984 0.2304
BFGS: 27 17:33:01 -152.189754 0.2189
BFGS: 28 17:33:01 -152.199924 0.1186
BFGS: 29 17:33:01 -152.202034 0.0539
BFGS: 30 17:33:01 -152.202983 0.0397
BFGS: 31 17:33:01 -152.203499 0.0370
BFGS: 32 17:33:01 -152.204090 0.0448
BFGS: 33 17:33:01 -152.205130 0.0514
BFGS: 34 17:33:01 -152.206398 0.0413
BFGS: 35 17:33:01 -152.207235 0.0167
BFGS: 36 17:33:01 -152.207443 0.0133
BFGS: 37 17:33:01 -152.207470 0.0104
BFGS: 38 17:33:01 -152.207486 0.0082
BFGS: 39 17:33:01 -152.207511 0.0057
BFGS: 40 17:33:01 -152.207531 0.0034
BFGS: 41 17:33:01 -152.207538 0.0009
BFGS: 42 17:33:01 -152.207538 0.0002
BFGS: 43 17:33:01 -152.207538 0.0000
BFGS: 44 17:33:01 -152.207538 0.0000
BFGS: 45 17:33:01 -152.207538 0.0000
BFGS: 46 17:33:01 -152.207538 0.0000
BFGS: 47 17:33:01 -152.207538 0.0000
Minimization converged after 47 steps.
Maximum force component: 8.693327343231035e-09 eV/Angstrom
Maximum stress component: 3.064587145293194e-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']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[6.00129172e-01 6.00129172e-01 4.30250034e-33]
[3.99870828e-01 3.99870828e-01 0.00000000e+00]
[8.99870828e-01 1.00129172e-01 5.00000000e-01]
[1.00129172e-01 8.99870828e-01 5.00000000e-01]
[9.29244735e-01 2.63258836e-01 0.00000000e+00]
[7.07552653e-02 7.36741164e-01 3.45736635e-34]
[2.36741164e-01 4.29244735e-01 5.00000000e-01]
[7.63258836e-01 5.70755265e-01 5.00000000e-01]
[5.70755265e-01 7.63258836e-01 5.00000000e-01]
[4.29244735e-01 2.36741164e-01 5.00000000e-01]
[2.63258836e-01 9.29244735e-01 7.68303633e-33]
[7.36741164e-01 7.07552653e-02 0.00000000e+00]
[8.72129868e-01 5.38396455e-01 0.00000000e+00]
[1.27870132e-01 4.61603545e-01 1.19087063e-32]
[9.61603545e-01 3.72129868e-01 5.00000000e-01]
[3.83964555e-02 6.27870132e-01 5.00000000e-01]
[6.27870132e-01 3.83964555e-02 5.00000000e-01]
[3.72129868e-01 9.61603545e-01 5.00000000e-01]
[5.38396455e-01 8.72129868e-01 0.00000000e+00]
[4.61603545e-01 1.27870132e-01 5.42614441e-33]]
cellpar = Cell([[10.296541401112927, 4.388714586387584e-36, 4.6704158048095046e-32], [2.8716549918855796e-36, 10.296541401112925, 1.8814909918793342e-18], [5.15570728835635e-32, 4.1039240984248103e-19, 5.013460464612367]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.01990671e-09 -3.01990671e-09 -5.51828721e-28]
[ 3.01990671e-09 3.01990671e-09 5.51828721e-28]
[ 3.01990671e-09 -3.01990671e-09 -5.51828721e-28]
[-3.01990671e-09 3.01990671e-09 5.51828721e-28]
[ 5.43061317e-09 6.21481230e-10 1.13563506e-28]
[-5.43061317e-09 -6.21481230e-10 -1.13563506e-28]
[-6.21481230e-10 5.43061317e-09 9.92338045e-28]
[ 6.21481230e-10 -5.43061317e-09 -9.92338045e-28]
[-5.43061317e-09 6.21481230e-10 1.13439914e-28]
[ 5.43061317e-09 -6.21481230e-10 -1.13563506e-28]
[ 6.21481230e-10 5.43061317e-09 9.92338045e-28]
[-6.21481230e-10 -5.43061317e-09 -9.92338045e-28]
[-8.69332734e-09 4.28910887e-09 7.83750523e-28]
[ 8.69332734e-09 -4.28910887e-09 -7.83750523e-28]
[-4.28910887e-09 -8.69332734e-09 -1.58853507e-27]
[ 4.28910887e-09 8.69332734e-09 1.58853507e-27]
[ 8.69332734e-09 4.28910887e-09 7.83750523e-28]
[-8.69332734e-09 -4.28910887e-09 -7.83750523e-28]
[ 4.28910887e-09 -8.69332734e-09 -1.58853507e-27]
[-4.28910887e-09 8.69332734e-09 1.58853507e-27]]
stress = [ 9.65412030e-11 9.65412030e-11 3.06458715e-10 -3.25564030e-26
-2.45641121e-43 2.65622024e-59]
energy per atom = -6.918524477212871
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0