element(s):
['Co', 'V']
AFLOW prototype label:
A3B_oC16_63_cg_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5539', '1.7369416', '0.73841805', '0.83561258', '0.33287364', '0.74675429', '0.58165123']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Co', 'Co', 'V']
representative atom coordinates = [[0. 0.83561258 0.25 ]
[0.24675429 0.08165123 0.25 ]
[0. 0.33287364 0.25 ]]
spacegroup = 63
cell = [[5.5539, 0, 0], [0, 9.6468, 0], [0, 0, 4.1011]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:13 -197.694380 8.6514
BFGS: 1 15:45:13 -202.513708 6.6710
BFGS: 2 15:45:14 -205.312069 6.3599
BFGS: 3 15:45:14 -206.963237 5.7585
BFGS: 4 15:45:14 -207.993509 5.0231
BFGS: 5 15:45:14 -208.653268 4.2393
BFGS: 6 15:45:14 -209.093276 3.4458
BFGS: 7 15:45:14 -209.404294 2.6794
BFGS: 8 15:45:14 -209.633814 1.9549
BFGS: 9 15:45:15 -209.801731 1.2415
BFGS: 10 15:45:15 -209.916949 0.7871
BFGS: 11 15:45:15 -209.984103 1.1036
BFGS: 12 15:45:15 -210.018276 1.1511
BFGS: 13 15:45:15 -210.046000 0.9295
BFGS: 14 15:45:16 -210.073211 0.4086
BFGS: 15 15:45:16 -210.079124 0.1768
BFGS: 16 15:45:16 -210.080665 0.0655
BFGS: 17 15:45:16 -210.080922 0.0172
BFGS: 18 15:45:16 -210.080935 0.0089
BFGS: 19 15:45:16 -210.080938 0.0098
BFGS: 20 15:45:16 -210.080953 0.0147
BFGS: 21 15:45:16 -210.080988 0.0219
BFGS: 22 15:45:16 -210.081118 0.0521
BFGS: 23 15:45:16 -210.081965 0.1732
BFGS: 24 15:45:16 -210.082581 0.2805
BFGS: 25 15:45:16 -210.084211 0.3720
BFGS: 26 15:45:16 -210.084776 0.5241
BFGS: 27 15:45:16 -210.083447 0.7085
BFGS: 28 15:45:16 -210.090434 0.5826
BFGS: 29 15:45:16 -210.095863 0.6928
BFGS: 30 15:45:16 -210.103667 0.9167
BFGS: 31 15:45:16 -210.110205 1.1236
BFGS: 32 15:45:16 -210.121185 1.3565
BFGS: 33 15:45:16 -210.133554 1.5830
BFGS: 34 15:45:16 -210.153505 1.8133
BFGS: 35 15:45:16 -210.171707 2.0255
BFGS: 36 15:45:17 -210.212476 2.1063
BFGS: 37 15:45:17 -210.234099 2.2108
BFGS: 38 15:45:17 -210.300579 1.8913
BFGS: 39 15:45:17 -210.391190 1.2248
BFGS: 40 15:45:17 -210.449828 0.6296
BFGS: 41 15:45:17 -210.479253 0.2885
BFGS: 42 15:45:17 -210.488858 0.1477
BFGS: 43 15:45:17 -210.491591 0.1586
BFGS: 44 15:45:17 -210.494490 0.0875
BFGS: 45 15:45:17 -210.494972 0.0287
BFGS: 46 15:45:17 -210.495027 0.0142
BFGS: 47 15:45:17 -210.495044 0.0049
BFGS: 48 15:45:17 -210.495045 0.0017
BFGS: 49 15:45:17 -210.495045 0.0001
BFGS: 50 15:45:17 -210.495045 0.0000
BFGS: 51 15:45:17 -210.495045 0.0000
BFGS: 52 15:45:17 -210.495045 0.0000
BFGS: 53 15:45:17 -210.495045 0.0000
BFGS: 54 15:45:17 -210.495045 0.0000
BFGS: 55 15:45:17 -210.495045 0.0000
Minimization converged after 55 steps.
Maximum force component: 3.1813443234415543e-09 eV/Angstrom
Maximum stress component: 7.813672243434762e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'V', 'V', 'V', 'V']
basis = [[3.05177141e-33 8.67478007e-01 2.50000000e-01]
[0.00000000e+00 1.32521993e-01 7.50000000e-01]
[5.00000000e-01 3.67478007e-01 2.50000000e-01]
[5.00000000e-01 6.32521993e-01 7.50000000e-01]
[2.56597810e-01 6.79193721e-02 2.50000000e-01]
[7.43402190e-01 9.32080628e-01 7.50000000e-01]
[7.43402190e-01 6.79193721e-02 2.50000000e-01]
[2.56597810e-01 9.32080628e-01 7.50000000e-01]
[7.56597810e-01 5.67919372e-01 2.50000000e-01]
[2.43402190e-01 4.32080628e-01 7.50000000e-01]
[2.43402190e-01 5.67919372e-01 2.50000000e-01]
[7.56597810e-01 4.32080628e-01 7.50000000e-01]
[0.00000000e+00 3.07597419e-01 2.50000000e-01]
[2.06885853e-36 6.92402581e-01 7.50000000e-01]
[5.00000000e-01 8.07597419e-01 2.50000000e-01]
[5.00000000e-01 1.92402581e-01 7.50000000e-01]]
cellpar = Cell([[5.1315405765624, 5.4947295781759466e-36, 0.0], [-5.460648563240456e-36, 9.857922243874636, 0.0], [0.0, 0.0, 4.053134764612818]])
forces = [[ 1.26502242e-31 -5.43043156e-10 5.99504917e-31]
[-2.53004484e-31 5.43043156e-10 -3.99669945e-31]
[ 3.00810633e-46 -5.43043156e-10 -1.99834972e-31]
[-5.06008968e-31 5.43043156e-10 5.99504917e-31]
[-7.97954673e-10 9.22668877e-10 5.99504917e-31]
[ 7.97954673e-10 -9.22668877e-10 -7.99339890e-31]
[ 7.97954673e-10 9.22668877e-10 7.99339890e-31]
[-7.97954673e-10 -9.22668877e-10 -7.99339890e-31]
[-7.97954673e-10 9.22668877e-10 -7.99339890e-31]
[ 7.97954673e-10 -9.22668877e-10 -7.99339890e-31]
[ 7.97954673e-10 9.22668877e-10 3.99669945e-31]
[-7.97954673e-10 -9.22668877e-10 1.19900983e-30]
[ 1.76225810e-45 -3.18134432e-09 0.00000000e+00]
[-1.76225810e-45 3.18134432e-09 1.99834972e-31]
[ 1.76225810e-45 -3.18134432e-09 -3.99669945e-31]
[-1.76225810e-45 3.18134432e-09 3.99669945e-31]]
stress = [-7.81367224e-11 1.68143327e-11 -6.18920423e-11 0.00000000e+00
0.00000000e+00 3.89858751e-33]
energy per atom = -13.155940311250411
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0