element(s):
['C', 'Ti']
AFLOW prototype label:
A5B8_hR13_166_abd_ch
Parameter names:
['a', 'c/a', 'x3', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2276867', '2.422663', '0.24443192', '0.24984004', '0.76168252']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'Ti', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0.5 0. 0.5 ]
[0. 0. 0.24443192]
[0.82938584 0.17061416 0.4204542 ]]
spacegroup = 166
cell = [[6.2277, 0, 0], [-3.11385, 5.3933464071483, 0], [0, 0, 15.0876]]
=========================================
Step Time Energy fmax
BFGS: 0 12:14:04 -430.209949 46.061553
BFGS: 1 12:14:05 -466.860042 30.772804
BFGS: 2 12:14:06 -482.828424 23.468076
BFGS: 3 12:14:07 -490.668743 19.291068
BFGS: 4 12:14:08 -495.733789 16.836232
BFGS: 5 12:14:09 -499.512082 14.779556
BFGS: 6 12:14:10 -502.751540 13.021364
BFGS: 7 12:14:11 -505.350912 11.993398
BFGS: 8 12:14:12 -507.548939 11.238862
BFGS: 9 12:14:13 -509.453356 10.534761
BFGS: 10 12:14:14 -511.134296 9.873968
BFGS: 11 12:14:15 -512.633706 9.246286
BFGS: 12 12:14:16 -513.982218 8.678246
BFGS: 13 12:14:17 -515.193396 8.108343
BFGS: 14 12:14:18 -516.291843 7.567550
BFGS: 15 12:14:19 -517.288850 7.039893
BFGS: 16 12:14:20 -518.193505 6.537590
BFGS: 17 12:14:20 -519.012931 6.047759
BFGS: 18 12:14:21 -519.753523 5.574367
BFGS: 19 12:14:22 -520.420089 5.120938
BFGS: 20 12:14:23 -521.017027 4.683317
BFGS: 21 12:14:24 -521.548479 4.256461
BFGS: 22 12:14:25 -522.018652 3.847826
BFGS: 23 12:14:26 -522.430910 3.456245
BFGS: 24 12:14:27 -522.788368 3.073587
BFGS: 25 12:14:27 -523.094435 2.701808
BFGS: 26 12:14:28 -523.352433 2.346379
BFGS: 27 12:14:29 -523.565236 2.004561
BFGS: 28 12:14:30 -523.735827 1.673599
BFGS: 29 12:14:31 -523.867356 1.356867
BFGS: 30 12:14:32 -523.963083 1.055163
BFGS: 31 12:14:33 -524.026643 0.770160
BFGS: 32 12:14:34 -524.062446 0.505325
BFGS: 33 12:14:34 -524.076939 0.299994
BFGS: 34 12:14:35 -524.081482 0.345556
BFGS: 35 12:14:36 -524.096036 0.416999
BFGS: 36 12:14:37 -524.112348 0.450432
BFGS: 37 12:14:38 -524.130314 0.455637
BFGS: 38 12:14:39 -524.149264 0.437966
BFGS: 39 12:14:40 -524.168301 0.400383
BFGS: 40 12:14:40 -524.186355 0.344553
BFGS: 41 12:14:41 -524.202210 0.271077
BFGS: 42 12:14:42 -524.214484 0.178942
BFGS: 43 12:14:43 -524.221430 0.077096
BFGS: 44 12:14:43 -524.222174 0.034145
BFGS: 45 12:14:44 -524.222252 0.021369
BFGS: 46 12:14:45 -524.222294 0.007326
BFGS: 47 12:14:46 -524.222297 0.005541
BFGS: 48 12:14:47 -524.222301 0.001195
BFGS: 49 12:14:48 -524.222301 0.000225
BFGS: 50 12:14:49 -524.222301 0.000036
BFGS: 51 12:14:50 -524.222301 0.000005
BFGS: 52 12:14:51 -524.222301 0.000000
BFGS: 53 12:14:52 -524.222301 0.000000
BFGS: 54 12:14:53 -524.222301 0.000000
Minimization converged after 54 steps.
Maximum force component: 5.782557556849083e-09 eV/Angstrom
Maximum stress component: 1.6158272309546708e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[1.79702489e-33 0.00000000e+00 1.81465399e-32]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[0.00000000e+00 1.00000000e+00 5.00000000e-01]
[6.66666667e-01 3.33333333e-01 8.33333333e-01]
[3.33333333e-01 6.66666667e-01 1.66666667e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.66666667e-01 3.33333333e-01 8.33333333e-01]
[6.66666667e-01 8.33333333e-01 8.33333333e-01]
[1.66666667e-01 8.33333333e-01 8.33333333e-01]
[8.33333333e-01 6.66666667e-01 1.66666667e-01]
[3.33333333e-01 1.66666667e-01 1.66666667e-01]
[8.33333333e-01 1.66666667e-01 1.66666667e-01]
[1.21642726e-17 0.00000000e+00 2.54639770e-01]
[3.42716769e-17 8.23401978e-17 7.45360230e-01]
[6.66666667e-01 3.33333333e-01 5.87973103e-01]
[6.66666667e-01 3.33333333e-01 7.86935634e-02]
[3.33333333e-01 6.66666667e-01 9.21306437e-01]
[3.33333333e-01 6.66666667e-01 4.12026897e-01]
[8.36407597e-01 1.63592403e-01 4.13513669e-01]
[8.36407597e-01 6.72815195e-01 4.13513669e-01]
[3.27184805e-01 1.63592403e-01 4.13513669e-01]
[1.63592403e-01 8.36407597e-01 5.86486331e-01]
[6.72815195e-01 8.36407597e-01 5.86486331e-01]
[1.63592403e-01 3.27184805e-01 5.86486331e-01]
[5.03074264e-01 4.96925736e-01 7.46847002e-01]
[5.03074264e-01 6.14852817e-03 7.46847002e-01]
[9.93851472e-01 4.96925736e-01 7.46847002e-01]
[8.30259069e-01 1.69740931e-01 9.19819664e-01]
[3.39481862e-01 1.69740931e-01 9.19819664e-01]
[8.30259069e-01 6.60518138e-01 9.19819664e-01]
[1.69740931e-01 8.30259069e-01 8.01803356e-02]
[1.69740931e-01 3.39481862e-01 8.01803356e-02]
[6.60518138e-01 8.30259069e-01 8.01803356e-02]
[4.96925736e-01 5.03074264e-01 2.53152998e-01]
[6.14852817e-03 5.03074264e-01 2.53152998e-01]
[4.96925736e-01 9.93851472e-01 2.53152998e-01]]
cellpar = Cell([[6.361703449043308, 3.275493258648974e-18, 2.0322965748183242e-16], [-3.180851724521653, 5.509396798214585, 3.9667482486348256e-16], [2.8511155606928166e-17, 1.365481254252598e-15, 15.900627700749833]])
forces = [[-1.67283305e-30 -9.65810610e-31 -1.40791361e-46]
[-2.56532046e-46 -1.93162122e-30 -1.74702768e-46]
[-1.67283305e-30 -9.65810610e-31 -1.40791361e-46]
[ 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]
[-7.31864458e-30 1.06239167e-29 6.96854642e-31]
[-5.29730465e-30 1.44871592e-30 -3.81995187e-47]
[-5.57611016e-31 2.89743183e-30 3.48427321e-30]
[ 1.88193718e-30 2.65597918e-30 -3.48427321e-31]
[-2.25832461e-29 -2.41452653e-30 6.96854642e-31]
[ 5.01849914e-30 9.65810610e-31 -3.48427321e-30]
[-7.24894320e-30 1.06239167e-29 1.39370928e-30]
[-5.01849914e-30 9.65810610e-31 -7.29685477e-47]
[-5.57611016e-31 2.89743183e-30 4.18112785e-30]
[-1.16204690e-27 -5.56399328e-26 -6.47916280e-10]
[ 1.16107108e-27 5.56413815e-26 6.47916280e-10]
[-1.16204690e-27 -5.56394499e-26 -6.47916280e-10]
[ 1.16232570e-27 5.56404157e-26 6.47916280e-10]
[-1.16232570e-27 -5.56394499e-26 -6.47916280e-10]
[ 1.16260451e-27 5.56408986e-26 6.47916280e-10]
[-5.00784174e-09 2.89127878e-09 -3.86532537e-09]
[-1.54047237e-24 -5.78255756e-09 -3.86532537e-09]
[ 5.00784174e-09 2.89127878e-09 -3.86532537e-09]
[ 5.00784174e-09 -2.89127878e-09 3.86532537e-09]
[-5.00784174e-09 -2.89127878e-09 3.86532537e-09]
[ 2.44245150e-24 5.78255756e-09 3.86532537e-09]
[-5.00784174e-09 2.89127878e-09 -3.86532537e-09]
[-1.78466678e-24 -5.78255756e-09 -3.86532537e-09]
[ 5.00784174e-09 2.89127878e-09 -3.86532537e-09]
[ 5.00784174e-09 -2.89127878e-09 3.86532537e-09]
[-5.00784174e-09 -2.89127878e-09 3.86532537e-09]
[ 8.82687650e-25 5.78255756e-09 3.86532537e-09]
[-5.00784174e-09 2.89127878e-09 -3.86532537e-09]
[-3.68322242e-24 -5.78255756e-09 -3.86532537e-09]
[ 5.00784174e-09 2.89127878e-09 -3.86532537e-09]
[ 5.00784174e-09 -2.89127878e-09 3.86532537e-09]
[-5.00784174e-09 -2.89127878e-09 3.86532537e-09]
[ 2.19825709e-24 5.78255756e-09 3.86532537e-09]]
stress = [-1.61582723e-11 -1.61582723e-11 3.07537229e-12 3.35710410e-27
7.09346124e-28 7.95855324e-27]
energy per atom = -13.441597471946443
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0