element(s):
['O', 'Ta']
AFLOW prototype label:
AB4_tP5_123_c_abh
Parameter names:
['a', 'c/a', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2903', '2.2636842', '0.71850419']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Ta', 'Ta', 'Ta']
representative atom coordinates =  [[0.5        0.5        0.        ]
 [0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.5        0.5        0.71850419]]
spacegroup =  123
cell =  [[3.2903, 0, 0], [0, 3.2903, 0], [0, 0, 7.4482]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:52:50      -52.470140       199.515711
BFGS:    1 12:52:50      -79.389444       172.599804
BFGS:    2 12:52:50      -87.878863       147.370816
BFGS:    3 12:52:50      -96.959448       135.061320
BFGS:    4 12:52:50     -103.898622       125.398551
BFGS:    5 12:52:51     -109.802191       117.147736
BFGS:    6 12:52:51     -115.101383       109.569195
BFGS:    7 12:52:51     -120.050864       102.250368
BFGS:    8 12:52:51     -124.761542        95.005376
BFGS:    9 12:52:52     -129.309542        87.731250
BFGS:   10 12:52:52     -133.680265        80.346714
BFGS:   11 12:52:52     -137.875865        72.939032
BFGS:   12 12:52:52     -141.836443        65.631820
BFGS:   13 12:52:52     -145.517379        58.525867
BFGS:   14 12:52:53     -148.883660        51.702999
BFGS:   15 12:52:53     -151.915684        45.217183
BFGS:   16 12:52:53     -154.606020        39.101614
BFGS:   17 12:52:53     -156.957233        33.425681
BFGS:   18 12:52:53     -158.971233        28.105371
BFGS:   19 12:52:54     -160.674574        23.212628
BFGS:   20 12:52:54     -162.071670        18.674002
BFGS:   21 12:52:54     -163.193074        14.479465
BFGS:   22 12:52:54     -164.051296        10.640162
BFGS:   23 12:52:55     -164.665451         7.141058
BFGS:   24 12:52:55     -165.054831         3.966092
BFGS:   25 12:52:55     -165.238285         1.162529
BFGS:   26 12:52:55     -165.258689         0.350077
BFGS:   27 12:52:55     -165.259013         0.188668
BFGS:   28 12:52:56     -165.259093         0.111010
BFGS:   29 12:52:56     -165.259165         0.019613
BFGS:   30 12:52:56     -165.259169         0.003559
BFGS:   31 12:52:56     -165.259169         0.000405
BFGS:   32 12:52:57     -165.259169         0.000018
BFGS:   33 12:52:57     -165.259169         0.000000
BFGS:   34 12:52:57     -165.259169         0.000000
Minimization converged after 34 steps.
Maximum force component: 1.5912073182380182e-09 eV/Angstrom
Maximum stress component: 7.955162767342185e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'Ta', 'Ta', 'Ta', 'Ta']
basis =  [[5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.48566072e-48 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 7.49876221e-01]
 [5.00000000e-01 5.00000000e-01 2.50123779e-01]]
cellpar =  Cell([[3.303239706870034, -1.2150598835090297e-34, -3.024043047619659e-32], [1.4031110951528262e-34, 3.303239706870035, 7.411523338942983e-18], [3.075802418055135e-32, -1.669513922842369e-17, 9.342245099090274]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.51449166e-31 -2.84423213e-27  1.59120732e-09]
 [-9.77173750e-31  2.84423213e-27 -1.59120732e-09]]
stress =  [-2.01232718e-11 -2.01232718e-11 -7.95516277e-11  6.84845234e-26
 -3.19535489e-33  2.77710066e-48]
energy per atom =  -33.05183375786939
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0