element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.18519352 0.16660457 0. ]
[0.18446938 0.41082374 0.5 ]]
spacegroup = 65
cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
Step Time Energy fmax
BFGS: 0 16:41:19 -108.115064 4.482090
BFGS: 1 16:41:20 -109.154175 1.309463
BFGS: 2 16:41:20 -109.322625 1.196440
BFGS: 3 16:41:20 -109.570960 1.046266
BFGS: 4 16:41:20 -109.758664 0.929189
BFGS: 5 16:41:21 -109.916603 0.831161
BFGS: 6 16:41:21 -110.054358 0.772427
BFGS: 7 16:41:21 -110.155058 0.677487
BFGS: 8 16:41:22 -110.180311 1.189528
BFGS: 9 16:41:23 -110.211145 0.975404
BFGS: 10 16:41:23 -110.273390 0.785140
BFGS: 11 16:41:24 -110.328917 0.687887
BFGS: 12 16:41:24 -110.380456 0.628756
BFGS: 13 16:41:25 -110.427645 0.591494
BFGS: 14 16:41:26 -110.469819 0.567920
BFGS: 15 16:41:26 -110.506671 0.552605
BFGS: 16 16:41:26 -110.538491 0.541491
BFGS: 17 16:41:26 -110.566170 0.531722
BFGS: 18 16:41:27 -110.590963 0.521390
BFGS: 19 16:41:27 -110.614150 0.582975
BFGS: 20 16:41:27 -110.636745 0.630607
BFGS: 21 16:41:28 -110.659400 0.663769
BFGS: 22 16:41:28 -110.682441 0.683931
BFGS: 23 16:41:28 -110.705970 0.692398
BFGS: 24 16:41:29 -110.729942 0.690183
BFGS: 25 16:41:29 -110.754222 0.678010
BFGS: 26 16:41:30 -110.778614 0.656207
BFGS: 27 16:41:30 -110.802874 0.624928
BFGS: 28 16:41:30 -110.826716 0.583908
BFGS: 29 16:41:31 -110.849801 0.532423
BFGS: 30 16:41:31 -110.871710 0.469206
BFGS: 31 16:41:31 -110.891881 0.391688
BFGS: 32 16:41:32 -110.909462 0.294605
BFGS: 33 16:41:32 -110.922736 0.162065
BFGS: 34 16:41:32 -110.926789 0.093779
BFGS: 35 16:41:33 -110.928784 0.073621
BFGS: 36 16:41:33 -110.930069 0.077153
BFGS: 37 16:41:33 -110.930318 0.067463
BFGS: 38 16:41:34 -110.930509 0.057045
BFGS: 39 16:41:34 -110.930859 0.050013
BFGS: 40 16:41:34 -110.931444 0.045528
BFGS: 41 16:41:35 -110.932020 0.027020
BFGS: 42 16:41:35 -110.932267 0.007808
BFGS: 43 16:41:36 -110.932303 0.002119
BFGS: 44 16:41:36 -110.932304 0.000963
BFGS: 45 16:41:36 -110.932305 0.000408
BFGS: 46 16:41:37 -110.932305 0.000165
BFGS: 47 16:41:37 -110.932305 0.000027
BFGS: 48 16:41:37 -110.932305 0.000007
BFGS: 49 16:41:37 -110.932305 0.000003
BFGS: 50 16:41:38 -110.932305 0.000001
BFGS: 51 16:41:38 -110.932305 0.000000
BFGS: 52 16:41:38 -110.932305 0.000000
BFGS: 53 16:41:38 -110.932305 0.000000
Minimization converged after 53 steps.
Maximum force component: 2.7185041965669e-09 eV/Angstrom
Maximum stress component: 1.1344855819362883e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[1.77152834e-01 1.70305529e-01 0.00000000e+00]
[8.22847166e-01 8.29694471e-01 6.33702124e-35]
[8.22847166e-01 1.70305529e-01 0.00000000e+00]
[1.77152834e-01 8.29694471e-01 5.69945097e-35]
[6.77152834e-01 6.70305529e-01 0.00000000e+00]
[3.22847166e-01 3.29694471e-01 5.91942221e-35]
[3.22847166e-01 6.70305529e-01 0.00000000e+00]
[6.77152834e-01 3.29694471e-01 5.66823171e-35]
[2.46150631e-01 4.20023547e-01 5.00000000e-01]
[7.53849369e-01 5.79976453e-01 5.00000000e-01]
[7.53849369e-01 4.20023547e-01 5.00000000e-01]
[2.46150631e-01 5.79976453e-01 5.00000000e-01]
[7.46150631e-01 9.20023547e-01 5.00000000e-01]
[2.53849369e-01 7.99764531e-02 5.00000000e-01]
[2.53849369e-01 9.20023547e-01 5.00000000e-01]
[7.46150631e-01 7.99764531e-02 5.00000000e-01]]
cellpar = Cell([[4.499243849947386, 9.685435697512633e-37, 0.0], [-2.2279909937201365e-36, 8.444532884491963, 0.0], [0.0, 0.0, 2.4618915269429795]])
forces = [[-9.34057047e-10 -1.12510044e-09 0.00000000e+00]
[ 9.34057047e-10 1.12510044e-09 0.00000000e+00]
[ 9.34057047e-10 -1.12510044e-09 0.00000000e+00]
[-9.34057047e-10 1.12510044e-09 0.00000000e+00]
[-9.34057047e-10 -1.12510044e-09 0.00000000e+00]
[ 9.34057047e-10 1.12510044e-09 0.00000000e+00]
[ 9.34057047e-10 -1.12510044e-09 0.00000000e+00]
[-9.34057047e-10 1.12510044e-09 0.00000000e+00]
[-4.39643145e-10 -2.71850420e-09 0.00000000e+00]
[ 4.39643145e-10 2.71850420e-09 0.00000000e+00]
[ 4.39643145e-10 -2.71850420e-09 0.00000000e+00]
[-4.39643145e-10 2.71850420e-09 0.00000000e+00]
[-4.39643145e-10 -2.71850420e-09 0.00000000e+00]
[ 4.39643145e-10 2.71850420e-09 0.00000000e+00]
[ 4.39643145e-10 -2.71850420e-09 0.00000000e+00]
[-4.39643145e-10 2.71850420e-09 0.00000000e+00]]
stress = [ 8.82978255e-11 -1.05745241e-10 1.13448558e-10 0.00000000e+00
0.00000000e+00 3.24418265e-34]
energy per atom = -6.933269032701752
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0