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:
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_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 17:57:25 2.420762 0.349818
BFGS: 1 17:57:25 2.394503 0.319819
BFGS: 2 17:57:25 2.275814 0.162338
BFGS: 3 17:57:25 2.267452 0.168251
BFGS: 4 17:57:25 2.249817 0.111049
BFGS: 5 17:57:25 2.245055 0.066797
BFGS: 6 17:57:25 2.243305 0.059767
BFGS: 7 17:57:25 2.242330 0.050955
BFGS: 8 17:57:25 2.240095 0.055610
BFGS: 9 17:57:25 2.238333 0.049913
BFGS: 10 17:57:25 2.237101 0.048158
BFGS: 11 17:57:25 2.236456 0.041873
BFGS: 12 17:57:25 2.236066 0.023719
BFGS: 13 17:57:25 2.235901 0.015265
BFGS: 14 17:57:25 2.235843 0.014218
BFGS: 15 17:57:25 2.235816 0.013257
BFGS: 16 17:57:25 2.235788 0.012081
BFGS: 17 17:57:25 2.235751 0.010378
BFGS: 18 17:57:25 2.235709 0.011752
BFGS: 19 17:57:25 2.235670 0.009759
BFGS: 20 17:57:25 2.235644 0.008795
BFGS: 21 17:57:25 2.235630 0.008838
BFGS: 22 17:57:26 2.235620 0.008709
BFGS: 23 17:57:26 2.235611 0.008365
BFGS: 24 17:57:26 2.235601 0.007750
BFGS: 25 17:57:26 2.235593 0.006938
BFGS: 26 17:57:26 2.235585 0.005978
BFGS: 27 17:57:26 2.235575 0.005423
BFGS: 28 17:57:26 2.235561 0.005738
BFGS: 29 17:57:26 2.235550 0.003640
BFGS: 30 17:57:26 2.235546 0.001001
BFGS: 31 17:57:26 2.235545 0.000360
BFGS: 32 17:57:26 2.235545 0.000430
BFGS: 33 17:57:26 2.235545 0.000431
BFGS: 34 17:57:26 2.235545 0.000372
BFGS: 35 17:57:26 2.235545 0.000237
BFGS: 36 17:57:26 2.235545 0.000100
BFGS: 37 17:57:26 2.235545 0.000032
BFGS: 38 17:57:26 2.235545 0.000004
BFGS: 39 17:57:26 2.235545 0.000001
BFGS: 40 17:57:26 2.235545 0.000000
BFGS: 41 17:57:26 2.235545 0.000000
BFGS: 42 17:57:26 2.235545 0.000000
Minimization converged after 42 steps.
Maximum force component: 3.83614713215727e-09 eV/Angstrom
Maximum stress component: 9.897939555916936e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[6.00194947e-01 6.00194947e-01 3.19542775e-33]
[3.99805053e-01 3.99805053e-01 0.00000000e+00]
[8.99805053e-01 1.00194947e-01 5.00000000e-01]
[1.00194947e-01 8.99805053e-01 5.00000000e-01]
[6.36343568e-02 7.40619218e-01 3.62627194e-33]
[9.36365643e-01 2.59380782e-01 0.00000000e+00]
[7.59380782e-01 5.63634357e-01 5.00000000e-01]
[2.40619218e-01 4.36365643e-01 5.00000000e-01]
[4.36365643e-01 2.40619218e-01 5.00000000e-01]
[5.63634357e-01 7.59380782e-01 5.00000000e-01]
[7.40619218e-01 6.36343568e-02 6.41553928e-33]
[2.59380782e-01 9.36365643e-01 0.00000000e+00]
[8.69078816e-01 5.38088083e-01 0.00000000e+00]
[1.30921184e-01 4.61911917e-01 6.51651839e-33]
[9.61911917e-01 3.69078816e-01 5.00000000e-01]
[3.80880832e-02 6.30921184e-01 5.00000000e-01]
[6.30921184e-01 3.80880832e-02 5.00000000e-01]
[3.69078816e-01 9.61911917e-01 5.00000000e-01]
[5.38088083e-01 8.69078816e-01 0.00000000e+00]
[4.61911917e-01 1.30921184e-01 2.43247449e-33]
[8.14094127e-01 8.14094127e-01 2.50454036e-01]
[1.85905873e-01 1.85905873e-01 2.50454036e-01]
[6.85905873e-01 3.14094127e-01 7.50454036e-01]
[3.14094127e-01 6.85905873e-01 7.50454036e-01]
[6.85905873e-01 3.14094127e-01 2.49545964e-01]
[3.14094127e-01 6.85905873e-01 2.49545964e-01]
[8.14094127e-01 8.14094127e-01 7.49545964e-01]
[1.85905873e-01 1.85905873e-01 7.49545964e-01]]
cellpar = Cell([[10.344225213522497, 4.3623262100556793e-36, 4.6506228946033766e-33], [4.213193825581648e-36, 10.344225213522495, -1.3693991410412133e-18], [4.7662324710809195e-32, -7.11273294184886e-19, 5.364157117806262]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-6.87267332e-10 -6.87267332e-10 9.09824829e-29]
[ 6.87267332e-10 6.87267332e-10 -9.09824829e-29]
[ 6.87267332e-10 -6.87267332e-10 9.09824829e-29]
[-6.87267332e-10 6.87267332e-10 -9.09824829e-29]
[ 2.19885911e-09 -1.86783858e-10 2.47269998e-29]
[-2.19885911e-09 1.86783858e-10 -2.47269998e-29]
[ 1.86783858e-10 2.19885911e-09 -2.91091475e-28]
[-1.86783858e-10 -2.19885911e-09 2.91025357e-28]
[-2.19885911e-09 -1.86783858e-10 2.47269998e-29]
[ 2.19885911e-09 1.86783858e-10 -2.47269998e-29]
[-1.86783858e-10 2.19885911e-09 -2.91025357e-28]
[ 1.86783858e-10 -2.19885911e-09 2.91091475e-28]
[-1.50766563e-09 -1.48972297e-10 1.97213935e-29]
[ 1.50766563e-09 1.48972297e-10 -1.97213935e-29]
[ 1.48972297e-10 -1.50766563e-09 1.99589237e-28]
[-1.48972297e-10 1.50766563e-09 -1.99589237e-28]
[ 1.50766563e-09 -1.48972297e-10 1.97213935e-29]
[-1.50766563e-09 1.48972297e-10 -1.97213935e-29]
[-1.48972297e-10 -1.50766563e-09 1.99589237e-28]
[ 1.48972297e-10 1.50766563e-09 -1.99589237e-28]
[-2.66300608e-10 -2.66300608e-10 3.83614713e-09]
[ 2.66300608e-10 2.66300608e-10 3.83614713e-09]
[ 2.66300608e-10 -2.66300608e-10 3.83614713e-09]
[-2.66300608e-10 2.66300608e-10 3.83614713e-09]
[ 2.66300608e-10 -2.66300608e-10 -3.83614713e-09]
[-2.66300608e-10 2.66300608e-10 -3.83614713e-09]
[-2.66300608e-10 -2.66300608e-10 -3.83614713e-09]
[ 2.66300608e-10 2.66300608e-10 -3.83614713e-09]]
stress = [ 9.89793956e-11 9.89793956e-11 3.46245106e-11 3.01865095e-26
-7.96734669e-43 4.58752343e-59]
energy per atom = -7.968806288935473
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0