element(s):
['C']
AFLOW prototype label:
A_hP4_194_bc
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4677', '3.3769097']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]]
=========================================
Step Time Energy fmax
BFGS: 0 15:21:49 -40.673758 31.9141
BFGS: 1 15:21:49 -43.301086 21.0165
BFGS: 2 15:21:49 -44.960314 12.3492
BFGS: 3 15:21:49 -45.855037 5.4905
BFGS: 4 15:21:49 -46.140926 0.9628
BFGS: 5 15:21:49 -46.171560 0.9901
BFGS: 6 15:21:49 -46.200545 1.0427
BFGS: 7 15:21:49 -46.238283 1.5401
BFGS: 8 15:21:49 -46.279062 1.9288
BFGS: 9 15:21:49 -46.317671 2.3968
BFGS: 10 15:21:49 -46.350283 2.9306
BFGS: 11 15:21:49 -46.520879 1.5187
BFGS: 12 15:21:49 -46.595249 1.6405
BFGS: 13 15:21:49 -46.687984 1.9507
BFGS: 14 15:21:49 -46.788957 2.1013
BFGS: 15 15:21:49 -46.898813 2.2649
BFGS: 16 15:21:49 -47.016586 2.4438
BFGS: 17 15:21:49 -47.143891 2.6391
BFGS: 18 15:21:49 -47.281225 2.8529
BFGS: 19 15:21:49 -47.429747 3.0871
BFGS: 20 15:21:49 -47.590457 3.3439
BFGS: 21 15:21:49 -47.764596 3.6259
BFGS: 22 15:21:49 -47.953483 3.9360
BFGS: 23 15:21:49 -48.158614 4.2774
BFGS: 24 15:21:49 -48.381647 4.6537
BFGS: 25 15:21:49 -48.624437 5.0691
BFGS: 26 15:21:49 -48.890970 5.5777
BFGS: 27 15:21:49 -49.182154 6.0885
BFGS: 28 15:21:49 -49.500377 6.6529
BFGS: 29 15:21:49 -49.848313 7.2802
BFGS: 30 15:21:49 -50.229364 7.9772
BFGS: 31 15:21:49 -50.647235 8.7534
BFGS: 32 15:21:49 -51.107055 9.6787
BFGS: 33 15:21:49 -51.614985 10.6539
BFGS: 34 15:21:49 -52.177138 11.9174
BFGS: 35 15:21:49 -52.803851 13.1643
BFGS: 36 15:21:49 -53.496838 14.5652
BFGS: 37 15:21:50 -54.264323 16.1409
BFGS: 38 15:21:50 -55.116152 18.2198
BFGS: 39 15:21:50 -56.078324 20.2592
BFGS: 40 15:21:50 -57.149280 22.5619
BFGS: 41 15:21:50 -58.348814 25.3198
BFGS: 42 15:21:50 -59.689991 28.2788
BFGS: 43 15:21:50 -61.189277 31.6221
BFGS: 44 15:21:50 -62.867129 35.3942
BFGS: 45 15:21:50 -64.746265 39.6384
BFGS: 46 15:21:50 -66.851435 44.3905
BFGS: 47 15:21:50 -69.208792 49.6677
BFGS: 48 15:21:50 -71.846160 55.6896
BFGS: 49 15:21:50 -74.795285 61.8983
BFGS: 50 15:21:50 -78.066915 68.3564
BFGS: 51 15:21:50 -81.671521 74.9578
BFGS: 52 15:21:50 -85.570452 80.0469
BFGS: 53 15:21:50 -89.671282 82.4125
BFGS: 54 15:21:50 -93.816416 79.6939
BFGS: 55 15:21:50 -97.827898 66.9284
BFGS: 56 15:21:50 -100.789331 33.9774
BFGS: 57 15:21:50 -101.517945 8.8437
BFGS: 58 15:21:50 -101.550664 2.4437
BFGS: 59 15:21:50 -101.552108 0.5357
BFGS: 60 15:21:50 -101.552517 0.1971
BFGS: 61 15:21:50 -101.552668 0.0490
BFGS: 62 15:21:50 -101.552669 0.0046
BFGS: 63 15:21:51 -101.552669 0.0000
BFGS: 64 15:21:51 -101.552669 0.0000
BFGS: 65 15:21:51 -101.552669 0.0000
Minimization converged after 65 steps.
Maximum force component: 1.845839534532704e-29 eV/Angstrom
Maximum stress component: 3.5815934261730264e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C']
basis = [[0.00000000e+00 1.72029676e-34 2.50000000e-01]
[4.64200789e-34 0.00000000e+00 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar = Cell([[2.507013850580762, 6.150224651661537e-17, 1.0320736840463562e-28], [-1.253506925290381, 2.171137682242383, 2.064147601182192e-28], [3.8826421753635746e-28, 1.1208199890906506e-27, 2.822391810378817]])
forces = [[-1.58214817e-29 9.13453673e-30 -2.96863274e-30]
[ 1.58214817e-29 -9.13453673e-30 2.96863274e-30]
[ 1.84583953e-29 -9.13453673e-30 -3.25665130e-58]
[-1.45030249e-29 6.85090255e-30 2.17110095e-58]]
stress = [-1.98550086e-11 -1.98550086e-11 -3.58159343e-10 -1.81034912e-32
-1.27746741e-32 1.09047229e-26]
energy per atom = -25.388167253556734
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0