element(s):
['O', 'Ta']
AFLOW prototype label:
A5B2_oP7_47_afgj_bc
Parameter names:
['a', 'b/a', 'c/a', 'x6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.5473', '0.59624578', '0.56713454', '0.67967584']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Ta', 'Ta']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0. ]
[0. 0.5 0.5 ]
[0.67967584 0. 0.5 ]
[0.5 0. 0. ]
[0. 0. 0.5 ]]
spacegroup = 47
cell = [[6.5473, 0, 0], [0, 3.9038, 0], [0, 0, 3.7132]]
=========================================
Step Time Energy fmax
BFGS: 0 18:14:09 83.447838 216.4978
BFGS: 1 18:14:09 64.283197 194.0916
BFGS: 2 18:14:09 46.307333 177.3668
BFGS: 3 18:14:09 35.832053 156.3918
BFGS: 4 18:14:09 21.259884 141.5021
BFGS: 5 18:14:10 11.041026 133.4762
BFGS: 6 18:14:10 3.577959 119.9389
BFGS: 7 18:14:10 -6.053734 111.9038
BFGS: 8 18:14:10 -15.276581 101.0160
BFGS: 9 18:14:10 -23.986303 91.3698
BFGS: 10 18:14:10 -31.752086 82.8115
BFGS: 11 18:14:11 -38.333895 75.6828
BFGS: 12 18:14:11 -43.629133 70.1026
BFGS: 13 18:14:11 -47.960648 65.7177
BFGS: 14 18:14:11 -51.559745 62.2798
BFGS: 15 18:14:11 -54.610564 59.5690
BFGS: 16 18:14:11 -57.240089 57.4692
BFGS: 17 18:14:11 -59.577506 55.8250
BFGS: 18 18:14:11 -61.730461 54.4627
BFGS: 19 18:14:12 -63.892058 53.1393
BFGS: 20 18:14:12 -66.095199 51.8312
BFGS: 21 18:14:12 -68.283871 50.5626
BFGS: 22 18:14:12 -70.449934 49.2904
BFGS: 23 18:14:12 -72.531872 47.9701
BFGS: 24 18:14:12 -74.398335 46.5274
BFGS: 25 18:14:12 -75.822105 44.8137
BFGS: 26 18:14:12 -76.503205 42.4846
BFGS: 27 18:14:12 -76.617867 40.7660
BFGS: 28 18:14:12 -76.758657 42.5799
BFGS: 29 18:14:12 -76.945215 44.2378
BFGS: 30 18:14:12 -77.461375 46.6944
BFGS: 31 18:14:13 -78.375203 48.1889
BFGS: 32 18:14:13 -79.640662 48.0995
BFGS: 33 18:14:13 -81.239381 46.5133
BFGS: 34 18:14:13 -83.103070 43.6566
BFGS: 35 18:14:13 -85.141356 39.7742
BFGS: 36 18:14:13 -87.255594 35.0991
BFGS: 37 18:14:13 -89.309038 29.9572
BFGS: 38 18:14:13 -90.949570 25.3504
BFGS: 39 18:14:13 -92.265428 21.2262
BFGS: 40 18:14:13 -93.318619 17.5386
BFGS: 41 18:14:13 -94.154322 14.2410
BFGS: 42 18:14:14 -94.807693 11.2957
BFGS: 43 18:14:14 -95.307658 8.6671
BFGS: 44 18:14:14 -95.678453 6.3234
BFGS: 45 18:14:14 -95.940234 4.2354
BFGS: 46 18:14:14 -96.110050 2.3834
BFGS: 47 18:14:14 -96.201799 1.5685
BFGS: 48 18:14:14 -96.226876 1.1215
BFGS: 49 18:14:14 -96.236253 0.6984
BFGS: 50 18:14:14 -96.243228 0.2801
BFGS: 51 18:14:14 -96.244776 0.1001
BFGS: 52 18:14:14 -96.244951 0.0222
BFGS: 53 18:14:14 -96.244956 0.0093
BFGS: 54 18:14:15 -96.244957 0.0023
BFGS: 55 18:14:15 -96.244957 0.0003
BFGS: 56 18:14:15 -96.244957 0.0001
BFGS: 57 18:14:15 -96.244957 0.0000
BFGS: 58 18:14:15 -96.244957 0.0000
BFGS: 59 18:14:15 -96.244957 0.0000
BFGS: 60 18:14:15 -96.244957 0.0000
BFGS: 61 18:14:15 -96.244957 0.0000
BFGS: 62 18:14:16 -96.244957 0.0000
BFGS: 63 18:14:16 -96.244957 0.0000
BFGS: 64 18:14:16 -96.244957 0.0000
BFGS: 65 18:14:16 -96.244957 0.0000
Minimization converged after 65 steps.
Maximum force component: 5.603635057057146e-09 eV/Angstrom
Maximum stress component: 4.047308963323396e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'Ta', 'Ta']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[6.11217488e-01 0.00000000e+00 5.00000000e-01]
[3.88782512e-01 3.10382079e-33 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 2.33118414e-51 5.00000000e-01]]
cellpar = Cell([[5.707410767029671, 0.0, 0.0], [0.0, 4.5861065396289336, -8.31799362576133e-36], [0.0, 2.734435629557322e-35, 4.499883601728596]])
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]
[ 5.60363506e-09 0.00000000e+00 0.00000000e+00]
[-5.60363506e-09 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-4.04730896e-11 1.37550574e-11 -2.34971283e-11 -2.38910387e-33
0.00000000e+00 0.00000000e+00]
energy per atom = -13.749279591516467
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0