element(s):
['C']
AFLOW prototype label:
A_oC16_65_mn
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677']
Parameter values for parameter set 1:
['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.25 0.25 0.15709997]
[0. 0.85013575 0.6807677 ]]
spacegroup = 65
cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]]
=========================================
Step Time Energy fmax
BFGS: 0 16:38:32 -106.576249 3.654114
BFGS: 1 16:38:32 -107.779660 2.953888
BFGS: 2 16:38:33 -108.974349 3.327184
BFGS: 3 16:38:33 -110.370087 3.750359
BFGS: 4 16:38:34 -111.893991 3.884104
BFGS: 5 16:38:34 -113.404009 3.642175
BFGS: 6 16:38:34 -114.738408 3.009621
BFGS: 7 16:38:35 -115.826730 2.471701
BFGS: 8 16:38:35 -116.755824 2.146342
BFGS: 9 16:38:36 -117.535653 1.728080
BFGS: 10 16:38:36 -118.106237 1.156425
BFGS: 11 16:38:36 -118.399850 0.447550
BFGS: 12 16:38:36 -118.428729 0.195051
BFGS: 13 16:38:36 -118.430331 0.194875
BFGS: 14 16:38:36 -118.432815 0.193071
BFGS: 15 16:38:36 -118.433927 0.181775
BFGS: 16 16:38:36 -118.437527 0.135635
BFGS: 17 16:38:36 -118.440080 0.120969
BFGS: 18 16:38:36 -118.441458 0.124424
BFGS: 19 16:38:36 -118.441847 0.113283
BFGS: 20 16:38:36 -118.442241 0.097856
BFGS: 21 16:38:36 -118.443059 0.077918
BFGS: 22 16:38:37 -118.444244 0.092969
BFGS: 23 16:38:37 -118.445214 0.061322
BFGS: 24 16:38:38 -118.445497 0.017076
BFGS: 25 16:38:38 -118.445528 0.001887
BFGS: 26 16:38:39 -118.445528 0.000094
BFGS: 27 16:38:39 -118.445528 0.000008
BFGS: 28 16:38:39 -118.445528 0.000000
BFGS: 29 16:38:40 -118.445528 0.000000
BFGS: 30 16:38:40 -118.445528 0.000000
Minimization converged after 30 steps.
Maximum force component: 1.5297265017200083e-09 eV/Angstrom
Maximum stress component: 3.382854139123504e-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', 'C']
basis = [[0.25 0.25 0.16666667]
[0.75 0.75 0.16666667]
[0.75 0.25 0.83333333]
[0.25 0.75 0.83333333]
[0.75 0.75 0.83333333]
[0.25 0.25 0.83333333]
[0.25 0.75 0.16666667]
[0.75 0.25 0.16666667]
[1. 0.75 0.66666667]
[1. 0.25 0.66666667]
[1. 0.75 0.33333333]
[1. 0.25 0.33333333]
[0.5 0.25 0.66666667]
[0.5 0.75 0.66666667]
[0.5 0.25 0.33333333]
[0.5 0.75 0.33333333]]
cellpar = Cell([[4.9123708422387775, -6.355966779242217e-37, 0.0], [4.344530762878384e-36, 5.55948173997324, 0.0], [0.0, 0.0, 4.254237942219088]])
forces = [[-6.66046100e-31 2.74103612e-30 -1.52972650e-09]
[-4.84397164e-31 6.26746713e-68 -1.52972650e-09]
[-1.45319149e-30 -1.09641445e-30 1.52972650e-09]
[ 1.08989362e-30 1.09641445e-30 1.52972650e-09]
[ 0.00000000e+00 0.00000000e+00 1.52972650e-09]
[-8.47695036e-31 2.74103612e-31 1.52972650e-09]
[-9.99069150e-31 1.09641445e-30 -1.52972650e-09]
[ 1.92781714e-66 2.46693251e-30 -1.52972650e-09]
[-2.42198582e-31 1.33152328e-09 7.90277573e-10]
[-1.04053654e-45 -1.33152328e-09 7.90277573e-10]
[ 1.04053654e-45 1.33152328e-09 -7.90277573e-10]
[ 6.05496455e-32 -1.33152328e-09 -7.90277573e-10]
[-1.21099291e-31 1.33152328e-09 7.90277573e-10]
[-1.04053654e-45 -1.33152328e-09 7.90277573e-10]
[ 1.04053654e-45 1.33152328e-09 -7.90277573e-10]
[ 1.21099291e-31 -1.33152328e-09 -7.90277573e-10]]
stress = [-3.38285414e-11 7.23143048e-21 7.70954407e-12 0.00000000e+00
0.00000000e+00 4.20361032e-43]
energy per atom = -7.402845523106751
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.25 0.25 0.10134088]
[0. 0.12560938 0.81864012]]
spacegroup = 65
cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]]
=========================================
Step Time Energy fmax
BFGS: 0 16:38:48 -96.696679 11.043092
BFGS: 1 16:38:48 -101.374184 2.972481
BFGS: 2 16:38:49 -102.148339 1.359322
BFGS: 3 16:38:49 -102.559485 1.249264
BFGS: 4 16:38:50 -102.625202 1.222020
BFGS: 5 16:38:50 -102.710385 1.134990
BFGS: 6 16:38:51 -102.789854 1.100659
BFGS: 7 16:38:51 -102.868457 1.051170
BFGS: 8 16:38:52 -102.945904 0.990860
BFGS: 9 16:38:52 -103.020823 0.921818
BFGS: 10 16:38:53 -103.091445 0.845098
BFGS: 11 16:38:53 -103.154132 0.763753
BFGS: 12 16:38:53 -103.206996 0.679680
BFGS: 13 16:38:54 -103.249220 0.594062
BFGS: 14 16:38:54 -103.280489 0.508187
BFGS: 15 16:38:55 -103.301246 0.423043
BFGS: 16 16:38:55 -103.313285 0.343774
BFGS: 17 16:38:56 -103.320478 0.423479
BFGS: 18 16:38:56 -103.329484 0.465862
BFGS: 19 16:38:57 -103.342127 0.477499
BFGS: 20 16:38:57 -103.357152 0.465373
BFGS: 21 16:38:58 -103.373693 0.435995
BFGS: 22 16:38:58 -103.390815 0.393401
BFGS: 23 16:38:59 -103.407479 0.331798
BFGS: 24 16:38:59 -103.422400 0.276251
BFGS: 25 16:39:00 -103.435302 0.212527
BFGS: 26 16:39:00 -103.445273 0.142122
BFGS: 27 16:39:01 -103.451478 0.080503
BFGS: 28 16:39:01 -103.453113 0.023483
BFGS: 29 16:39:02 -103.453148 0.012775
BFGS: 30 16:39:02 -103.453165 0.000675
BFGS: 31 16:39:03 -103.453165 0.000278
BFGS: 32 16:39:03 -103.453165 0.000122
BFGS: 33 16:39:04 -103.453165 0.000045
BFGS: 34 16:39:04 -103.453165 0.000012
BFGS: 35 16:39:05 -103.453165 0.000004
BFGS: 36 16:39:05 -103.453165 0.000001
BFGS: 37 16:39:06 -103.453165 0.000000
BFGS: 38 16:39:06 -103.453165 0.000000
BFGS: 39 16:39:07 -103.453165 0.000000
BFGS: 40 16:39:08 -103.453165 0.000000
BFGS: 41 16:39:08 -103.453165 0.000000
Minimization converged after 41 steps.
Maximum force component: 3.789559745864812e-09 eV/Angstrom
Maximum stress component: 4.056738254661651e-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 = [[2.50000000e-01 2.50000000e-01 1.00777253e-01]
[7.50000000e-01 7.50000000e-01 1.00777253e-01]
[7.50000000e-01 2.50000000e-01 8.99222747e-01]
[2.50000000e-01 7.50000000e-01 8.99222747e-01]
[7.50000000e-01 7.50000000e-01 8.99222747e-01]
[2.50000000e-01 2.50000000e-01 8.99222747e-01]
[2.50000000e-01 7.50000000e-01 1.00777253e-01]
[7.50000000e-01 2.50000000e-01 1.00777253e-01]
[9.03851199e-17 1.48407295e-01 8.00324331e-01]
[9.03851199e-17 8.51592705e-01 8.00324331e-01]
[9.03851199e-17 1.48407295e-01 1.99675669e-01]
[9.03851199e-17 8.51592705e-01 1.99675669e-01]
[5.00000000e-01 6.48407295e-01 8.00324331e-01]
[5.00000000e-01 3.51592705e-01 8.00324331e-01]
[5.00000000e-01 6.48407295e-01 1.99675669e-01]
[5.00000000e-01 3.51592705e-01 1.99675669e-01]]
cellpar = Cell([[4.797542362458591, -1.5616210734678965e-36, 0.0], [7.4183475648119385e-37, 5.070006026855084, 0.0], [0.0, 0.0, 6.777803366988656]])
forces = [[-1.05153922e-67 -7.18665465e-31 2.65489460e-09]
[-2.83844521e-30 4.37448544e-31 2.65489460e-09]
[ 2.92714662e-30 -4.99941193e-31 -2.65489460e-09]
[-2.83844521e-30 -3.12463246e-31 -2.65489460e-09]
[-1.18268550e-30 -1.24985298e-31 -2.65489460e-09]
[ 1.89229681e-30 -1.87477947e-31 -2.65489460e-09]
[-2.83844521e-30 -7.49911789e-31 2.65489460e-09]
[ 1.30095405e-30 1.49982358e-30 2.65489460e-09]
[-5.54482010e-46 -3.78955975e-09 -1.51873955e-09]
[ 5.54482010e-46 3.78955975e-09 -1.51873955e-09]
[-5.54482010e-46 -3.78955975e-09 1.51873955e-09]
[ 5.54482010e-46 3.78955975e-09 1.51873955e-09]
[-5.54482010e-46 -3.78955975e-09 -1.51873955e-09]
[ 5.54482010e-46 3.78955975e-09 -1.51873955e-09]
[-5.54482010e-46 -3.78955975e-09 1.51873955e-09]
[ 5.54482010e-46 3.78955975e-09 1.51873955e-09]]
stress = [-4.05673825e-10 5.33784483e-11 -1.87738349e-10 0.00000000e+00
0.00000000e+00 5.06749310e-34]
energy per atom = -6.465822830362814
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1