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_ParkFellingerLenosky_2012_Ta__MO_105449194206_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 -237.035203 0.987936
BFGS: 1 17:57:07 -237.079243 0.951792
BFGS: 2 17:57:07 -237.221491 0.823506
BFGS: 3 17:57:07 -237.342230 0.693814
BFGS: 4 17:57:07 -237.441197 0.566067
BFGS: 5 17:57:08 -237.518411 0.442426
BFGS: 6 17:57:08 -237.573952 0.314874
BFGS: 7 17:57:08 -237.608462 0.184242
BFGS: 8 17:57:08 -237.624049 0.144255
BFGS: 9 17:57:08 -237.627914 0.116905
BFGS: 10 17:57:09 -237.634110 0.055652
BFGS: 11 17:57:09 -237.635329 0.039418
BFGS: 12 17:57:09 -237.635744 0.025012
BFGS: 13 17:57:09 -237.635952 0.016365
BFGS: 14 17:57:10 -237.636152 0.013350
BFGS: 15 17:57:10 -237.636236 0.011822
BFGS: 16 17:57:10 -237.636293 0.016020
BFGS: 17 17:57:10 -237.636355 0.018973
BFGS: 18 17:57:10 -237.636417 0.018953
BFGS: 19 17:57:10 -237.636457 0.015808
BFGS: 20 17:57:11 -237.636484 0.012091
BFGS: 21 17:57:11 -237.636516 0.009802
BFGS: 22 17:57:11 -237.636561 0.008126
BFGS: 23 17:57:12 -237.636605 0.006731
BFGS: 24 17:57:12 -237.636627 0.004020
BFGS: 25 17:57:12 -237.636633 0.004871
BFGS: 26 17:57:12 -237.636637 0.005673
BFGS: 27 17:57:13 -237.636642 0.006004
BFGS: 28 17:57:13 -237.636648 0.005346
BFGS: 29 17:57:13 -237.636654 0.003915
BFGS: 30 17:57:13 -237.636658 0.003034
BFGS: 31 17:57:13 -237.636662 0.003424
BFGS: 32 17:57:13 -237.636666 0.003233
BFGS: 33 17:57:13 -237.636672 0.004310
BFGS: 34 17:57:14 -237.636678 0.005083
BFGS: 35 17:57:14 -237.636684 0.003795
BFGS: 36 17:57:14 -237.636687 0.001548
BFGS: 37 17:57:14 -237.636688 0.000971
BFGS: 38 17:57:15 -237.636688 0.000674
BFGS: 39 17:57:15 -237.636688 0.000379
BFGS: 40 17:57:15 -237.636688 0.000151
BFGS: 41 17:57:15 -237.636688 0.000056
BFGS: 42 17:57:16 -237.636688 0.000014
BFGS: 43 17:57:16 -237.636688 0.000003
BFGS: 44 17:57:16 -237.636688 0.000000
BFGS: 45 17:57:16 -237.636688 0.000000
BFGS: 46 17:57:16 -237.636688 0.000000
Minimization converged after 46 steps.
Maximum force component: 2.922503757762584e-09 eV/Angstrom
Maximum stress component: 1.3475613738184196e-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]
[6.01204077e-01 6.01204077e-01 0.00000000e+00]
[3.98795923e-01 3.98795923e-01 3.62271368e-34]
[8.98795923e-01 1.01204077e-01 5.00000000e-01]
[1.01204077e-01 8.98795923e-01 5.00000000e-01]
[6.45973848e-02 7.37343906e-01 5.36161624e-33]
[9.35402615e-01 2.62656094e-01 0.00000000e+00]
[7.62656094e-01 5.64597385e-01 5.00000000e-01]
[2.37343906e-01 4.35402615e-01 5.00000000e-01]
[4.35402615e-01 2.37343906e-01 5.00000000e-01]
[5.64597385e-01 7.62656094e-01 5.00000000e-01]
[7.37343906e-01 6.45973848e-02 3.64082725e-33]
[2.62656094e-01 9.35402615e-01 0.00000000e+00]
[8.69290053e-01 5.34578229e-01 0.00000000e+00]
[1.30709947e-01 4.65421771e-01 2.10117393e-33]
[9.65421771e-01 3.69290053e-01 5.00000000e-01]
[3.45782292e-02 6.30709947e-01 5.00000000e-01]
[6.30709947e-01 3.45782292e-02 5.00000000e-01]
[3.69290053e-01 9.65421771e-01 5.00000000e-01]
[5.34578229e-01 8.69290053e-01 3.62271368e-33]
[4.65421771e-01 1.30709947e-01 0.00000000e+00]
[8.16761025e-01 8.16761025e-01 2.50704195e-01]
[1.83238975e-01 1.83238975e-01 2.50704195e-01]
[6.83238975e-01 3.16761025e-01 7.50704195e-01]
[3.16761025e-01 6.83238975e-01 7.50704195e-01]
[6.83238975e-01 3.16761025e-01 2.49295805e-01]
[3.16761025e-01 6.83238975e-01 2.49295805e-01]
[8.16761025e-01 8.16761025e-01 7.49295805e-01]
[1.83238975e-01 1.83238975e-01 7.49295805e-01]]
cellpar = Cell([[10.220540143082118, 1.621121742178261e-36, 1.0314477018479391e-31], [-4.7403686425134184e-36, 10.220540143082122, 5.354892946760498e-18], [9.942453085179615e-33, 2.778039391901712e-18, 5.316263208484592]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.11809758e-10 -1.11809758e-10 -5.85809829e-29]
[ 1.11809758e-10 1.11809758e-10 5.85809829e-29]
[ 1.11809758e-10 -1.11809758e-10 -5.85809829e-29]
[-1.11809758e-10 1.11809758e-10 5.85809829e-29]
[ 2.85195004e-09 -8.67310514e-10 -4.54413846e-28]
[-2.85195004e-09 8.67310514e-10 4.54348318e-28]
[ 8.67310514e-10 2.85195004e-09 1.49430037e-27]
[-8.67310514e-10 -2.85195004e-09 -1.49423484e-27]
[-2.85195004e-09 -8.67310514e-10 -4.54348318e-28]
[ 2.85195004e-09 8.67310514e-10 4.54413846e-28]
[-8.67310514e-10 2.85195004e-09 1.49423484e-27]
[ 8.67310514e-10 -2.85195004e-09 -1.49426760e-27]
[-6.33996200e-10 -5.64453497e-10 -2.95671097e-28]
[ 6.33996200e-10 5.64453497e-10 2.95769389e-28]
[ 5.64453497e-10 -6.33996200e-10 -3.32237970e-28]
[-5.64453497e-10 6.33996200e-10 3.32237970e-28]
[ 6.33996200e-10 -5.64453497e-10 -2.95736625e-28]
[-6.33996200e-10 5.64453497e-10 2.95703861e-28]
[-5.64453497e-10 -6.33996200e-10 -3.32237970e-28]
[ 5.64453497e-10 6.33996200e-10 3.32237970e-28]
[-1.29272888e-09 -1.29272888e-09 2.92250376e-09]
[ 1.29272888e-09 1.29272888e-09 2.92250376e-09]
[ 1.29272888e-09 -1.29272888e-09 2.92250376e-09]
[-1.29272888e-09 1.29272888e-09 2.92250376e-09]
[ 1.29272888e-09 -1.29272888e-09 -2.92250376e-09]
[-1.29272888e-09 1.29272888e-09 -2.92250376e-09]
[-1.29272888e-09 -1.29272888e-09 -2.92250376e-09]
[ 1.29272888e-09 1.29272888e-09 -2.92250376e-09]]
stress = [ 1.34756137e-11 1.34756137e-11 1.10296817e-11 -2.82904461e-27
-1.96209939e-44 4.61850553e-60]
energy per atom = -7.921222938540269
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0