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:
MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002
==== 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 17:57:06 -241.109027 1.065899
BFGS: 1 17:57:08 -241.156689 1.038540
BFGS: 2 17:57:08 -241.302123 0.947225
BFGS: 3 17:57:08 -241.431734 0.854299
BFGS: 4 17:57:09 -241.546143 0.759478
BFGS: 5 17:57:09 -241.645645 0.663102
BFGS: 6 17:57:09 -241.730455 0.564981
BFGS: 7 17:57:09 -241.800664 0.465259
BFGS: 8 17:57:09 -241.856337 0.364347
BFGS: 9 17:57:09 -241.897455 0.261482
BFGS: 10 17:57:09 -241.924020 0.157366
BFGS: 11 17:57:10 -241.936182 0.065142
BFGS: 12 17:57:10 -241.937736 0.062701
BFGS: 13 17:57:10 -241.938991 0.072899
BFGS: 14 17:57:10 -241.940312 0.069189
BFGS: 15 17:57:11 -241.940821 0.056968
BFGS: 16 17:57:11 -241.941117 0.046745
BFGS: 17 17:57:11 -241.941408 0.039967
BFGS: 18 17:57:12 -241.941723 0.038156
BFGS: 19 17:57:12 -241.941971 0.041638
BFGS: 20 17:57:12 -241.942199 0.046313
BFGS: 21 17:57:13 -241.942501 0.049337
BFGS: 22 17:57:13 -241.942937 0.046750
BFGS: 23 17:57:14 -241.943419 0.035130
BFGS: 24 17:57:14 -241.943817 0.026066
BFGS: 25 17:57:15 -241.944115 0.023439
BFGS: 26 17:57:15 -241.944342 0.014976
BFGS: 27 17:57:16 -241.944490 0.008280
BFGS: 28 17:57:16 -241.944547 0.005242
BFGS: 29 17:57:16 -241.944562 0.004568
BFGS: 30 17:57:17 -241.944569 0.002890
BFGS: 31 17:57:17 -241.944575 0.001420
BFGS: 32 17:57:18 -241.944577 0.001632
BFGS: 33 17:57:18 -241.944578 0.001756
BFGS: 34 17:57:18 -241.944579 0.001670
BFGS: 35 17:57:19 -241.944581 0.001387
BFGS: 36 17:57:19 -241.944583 0.001146
BFGS: 37 17:57:19 -241.944584 0.000455
BFGS: 38 17:57:20 -241.944584 0.000143
BFGS: 39 17:57:20 -241.944584 0.000105
BFGS: 40 17:57:20 -241.944584 0.000081
BFGS: 41 17:57:21 -241.944584 0.000035
BFGS: 42 17:57:21 -241.944584 0.000016
BFGS: 43 17:57:21 -241.944584 0.000010
BFGS: 44 17:57:22 -241.944584 0.000009
BFGS: 45 17:57:22 -241.944584 0.000007
BFGS: 46 17:57:22 -241.944584 0.000003
BFGS: 47 17:57:23 -241.944584 0.000001
BFGS: 48 17:57:23 -241.944584 0.000000
BFGS: 49 17:57:23 -241.944584 0.000000
BFGS: 50 17:57:23 -241.944584 0.000000
Minimization converged after 50 steps.
Maximum force component: 2.458958242574393e-09 eV/Angstrom
Maximum stress component: 2.1699140761607926e-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]
[6.02292719e-01 6.02292719e-01 5.36454755e-33]
[3.97707281e-01 3.97707281e-01 0.00000000e+00]
[8.97707281e-01 1.02292719e-01 5.00000000e-01]
[1.02292719e-01 8.97707281e-01 5.00000000e-01]
[6.55820227e-02 7.38661450e-01 3.09911362e-33]
[9.34417977e-01 2.61338550e-01 0.00000000e+00]
[7.61338550e-01 5.65582023e-01 5.00000000e-01]
[2.38661450e-01 4.34417977e-01 5.00000000e-01]
[4.34417977e-01 2.38661450e-01 5.00000000e-01]
[5.65582023e-01 7.61338550e-01 5.00000000e-01]
[7.38661450e-01 6.55820227e-02 0.00000000e+00]
[2.61338550e-01 9.34417977e-01 5.43704144e-34]
[8.69974817e-01 5.35206803e-01 0.00000000e+00]
[1.30025183e-01 4.64793197e-01 7.82933967e-33]
[9.64793197e-01 3.69974817e-01 5.00000000e-01]
[3.52068030e-02 6.30025183e-01 5.00000000e-01]
[6.30025183e-01 3.52068030e-02 5.00000000e-01]
[3.69974817e-01 9.64793197e-01 5.00000000e-01]
[5.35206803e-01 8.69974817e-01 4.71210258e-34]
[4.64793197e-01 1.30025183e-01 0.00000000e+00]
[8.17058448e-01 8.17058448e-01 2.51600912e-01]
[1.82941552e-01 1.82941552e-01 2.51600912e-01]
[6.82941552e-01 3.17058448e-01 7.51600912e-01]
[3.17058448e-01 6.82941552e-01 7.51600912e-01]
[6.82941552e-01 3.17058448e-01 2.48399088e-01]
[3.17058448e-01 6.82941552e-01 2.48399088e-01]
[8.17058448e-01 8.17058448e-01 7.48399088e-01]
[1.82941552e-01 1.82941552e-01 7.48399088e-01]]
cellpar = Cell([[10.156012629579147, -1.013791709516043e-36, -5.849354349288952e-32], [8.387619357438777e-37, 10.156012629579147, 1.0501061278649286e-18], [1.33348754870273e-32, 5.453946015374139e-19, 5.313358285181978]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.45895824e-09 -2.45895824e-09 -2.54250089e-28]
[ 2.45895824e-09 2.45895824e-09 2.54237810e-28]
[ 2.45895824e-09 -2.45895824e-09 -2.54245996e-28]
[-2.45895824e-09 2.45895824e-09 2.54250089e-28]
[ 8.64016739e-11 -1.68323268e-09 -1.74046113e-28]
[-8.64016739e-11 1.68323268e-09 1.74025647e-28]
[ 1.68323268e-09 8.64016739e-11 8.94190200e-30]
[-1.68323268e-09 -8.64016739e-11 -8.94190200e-30]
[-8.64016739e-11 -1.68323268e-09 -1.74022193e-28]
[ 8.64016739e-11 1.68323268e-09 1.74046113e-28]
[-1.68323268e-09 8.64016739e-11 8.94190200e-30]
[ 1.68323268e-09 -8.64016739e-11 -8.94190200e-30]
[-1.70584232e-09 6.51476119e-11 6.73609899e-30]
[ 1.70584232e-09 -6.51476119e-11 -6.73609899e-30]
[-6.51476119e-11 -1.70584232e-09 -1.76371613e-28]
[ 6.51476119e-11 1.70584232e-09 1.76379799e-28]
[ 1.70584232e-09 6.51476119e-11 6.73200573e-30]
[-1.70584232e-09 -6.51476119e-11 -6.73609899e-30]
[ 6.51476119e-11 -1.70584232e-09 -1.76379799e-28]
[-6.51476119e-11 1.70584232e-09 1.76375706e-28]
[ 2.30898845e-10 2.30898845e-10 -5.95106245e-10]
[-2.30898845e-10 -2.30898845e-10 -5.95106245e-10]
[-2.30898845e-10 2.30898845e-10 -5.95106245e-10]
[ 2.30898845e-10 -2.30898845e-10 -5.95106245e-10]
[-2.30898845e-10 2.30898845e-10 5.95106245e-10]
[ 2.30898845e-10 -2.30898845e-10 5.95106245e-10]
[ 2.30898845e-10 2.30898845e-10 5.95106245e-10]
[-2.30898845e-10 -2.30898845e-10 5.95106245e-10]]
stress = [-2.16991408e-11 -2.16991408e-11 3.23469448e-12 -2.22308919e-28
3.42625265e-34 2.16640345e-50]
energy per atom = -8.06481947344203
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0