element(s):
['C', 'Nb']
AFLOW prototype label:
A5B6_mC22_12_agh_ij
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5107', '1.7299436', '1.1511423', '125.2401', '0.33325637', '0.664485', '0.47389998', '0.23731426', '0.004516549', '0.82434035', '0.24665838']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'Nb', 'Nb']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.33325637 0. ]
[0. 0.664485 0.5 ]
[0.47389998 0. 0.23731426]
[0.00451655 0.82434035 0.24665838]]
spacegroup = 12
cell = [[5.5107, 0, 0], [0, 9.5332, 0], [-3.6602830558245, 0, 5.1810798981722]]
=========================================
Step Time Energy fmax
BFGS: 0 11:13:17 -823.018239 90.413588
BFGS: 1 11:13:17 -869.029792 54.295244
BFGS: 2 11:13:17 -884.644013 43.629294
BFGS: 3 11:13:17 -893.373402 39.419286
BFGS: 4 11:13:17 -899.907513 31.976286
BFGS: 5 11:13:17 -905.325743 26.878663
BFGS: 6 11:13:17 -909.748645 24.956335
BFGS: 7 11:13:17 -913.720681 20.067272
BFGS: 8 11:13:17 -916.579277 18.280146
BFGS: 9 11:13:17 -919.463207 13.593490
BFGS: 10 11:13:17 -921.563229 10.166980
BFGS: 11 11:13:17 -923.074436 7.031031
BFGS: 12 11:13:17 -924.047920 4.049906
BFGS: 13 11:13:17 -924.504200 1.112230
BFGS: 14 11:13:17 -924.540565 0.146752
BFGS: 15 11:13:17 -924.540762 0.050369
BFGS: 16 11:13:17 -924.540791 0.016014
BFGS: 17 11:13:17 -924.540798 0.010325
BFGS: 18 11:13:18 -924.540803 0.010772
BFGS: 19 11:13:18 -924.540808 0.009479
BFGS: 20 11:13:18 -924.540811 0.005778
BFGS: 21 11:13:18 -924.540811 0.001599
BFGS: 22 11:13:18 -924.540811 0.000375
BFGS: 23 11:13:18 -924.540811 0.000127
BFGS: 24 11:13:18 -924.540811 0.000069
BFGS: 25 11:13:18 -924.540811 0.000018
BFGS: 26 11:13:18 -924.540811 0.000016
BFGS: 27 11:13:18 -924.540811 0.000012
BFGS: 28 11:13:18 -924.540811 0.000014
BFGS: 29 11:13:18 -924.540811 0.000007
BFGS: 30 11:13:18 -924.540811 0.000002
BFGS: 31 11:13:18 -924.540811 0.000000
BFGS: 32 11:13:18 -924.540811 0.000000
BFGS: 33 11:13:19 -924.540811 0.000000
BFGS: 34 11:13:19 -924.540811 0.000000
Minimization converged after 34 steps.
Maximum force component: 4.173954910733279e-09 eV/Angstrom
Maximum stress component: 8.127923587383903e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 4.06569731e-19]
[4.30433761e-35 3.29728892e-01 6.31936308e-35]
[5.00000000e-01 8.29728892e-01 3.25255785e-19]
[2.44443864e-35 6.70271108e-01 1.80553231e-35]
[5.00000000e-01 1.70271108e-01 4.06569731e-19]
[1.00000000e+00 6.66103082e-01 5.00000000e-01]
[5.00000000e-01 1.66103082e-01 5.00000000e-01]
[1.00000000e+00 3.33896918e-01 5.00000000e-01]
[5.00000000e-01 8.33896918e-01 5.00000000e-01]
[5.05757719e-01 0.00000000e+00 2.51146217e-01]
[4.94242281e-01 9.33962657e-35 7.48853783e-01]
[5.75771934e-03 5.00000000e-01 2.51146217e-01]
[9.94242281e-01 5.00000000e-01 7.48853783e-01]
[9.99555470e-01 8.36024586e-01 2.53625765e-01]
[4.44529840e-04 8.36024586e-01 7.46374235e-01]
[4.99555470e-01 3.36024586e-01 2.53625765e-01]
[5.00444530e-01 3.36024586e-01 7.46374235e-01]
[4.44529840e-04 1.63975414e-01 7.46374235e-01]
[9.99555470e-01 1.63975414e-01 2.53625765e-01]
[5.00444530e-01 6.63975414e-01 7.46374235e-01]
[4.99555470e-01 6.63975414e-01 2.53625765e-01]]
cellpar = Cell([[5.662904047935389, 3.4614389112630786e-20, -0.007413843412742742], [5.925094774869784e-20, 9.795003223483715, -6.93559185761908e-19], [-3.7683533032545156, -4.010049027659915e-19, 5.338346639929845]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.71146496e-30 2.82928889e-10 -2.00334727e-29]
[ 1.71146496e-30 2.82928889e-10 -2.00334727e-29]
[-1.71146496e-30 -2.82928889e-10 2.00334727e-29]
[-1.71146496e-30 -2.82928889e-10 2.00334727e-29]
[-2.52486680e-29 -4.17395491e-09 2.95547097e-28]
[-2.52486680e-29 -4.17395491e-09 2.95547097e-28]
[ 2.52486680e-29 4.17395491e-09 -2.95547097e-28]
[ 2.52486680e-29 4.17395491e-09 -2.95547097e-28]
[-3.94135246e-09 -1.96843491e-28 2.44280274e-09]
[ 3.94135246e-09 1.96843491e-28 -2.44280274e-09]
[-3.94135246e-09 -1.96843491e-28 2.44280274e-09]
[ 3.94135246e-09 1.96843491e-28 -2.44280274e-09]
[ 1.04932467e-09 1.97485938e-09 -1.35055950e-09]
[-1.04932467e-09 1.97485938e-09 1.35055950e-09]
[ 1.04932467e-09 1.97485938e-09 -1.35055950e-09]
[-1.04932467e-09 1.97485938e-09 1.35055950e-09]
[-1.04932467e-09 -1.97485938e-09 1.35055950e-09]
[ 1.04932467e-09 -1.97485938e-09 -1.35055950e-09]
[-1.04932467e-09 -1.97485938e-09 1.35055950e-09]
[ 1.04932467e-09 -1.97485938e-09 -1.35055950e-09]]
stress = [8.12792359e-11 7.91953926e-11 6.20295131e-12 2.70894631e-31
3.27499499e-11 7.49361312e-31]
energy per atom = -42.024582322908266
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0