element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_187_ad_be
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:
['2.5122', '3.2395112']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['B', 'B', 'N', 'N']
representative atom coordinates = [[0. 0. 0. ]
[0.33333333 0.66666667 0.5 ]
[0. 0. 0.5 ]
[0.66666667 0.33333333 0. ]]
spacegroup = 187
cell = [[2.5122, 0, 0], [-1.2561, 2.1756290193873, 0], [0, 0, 8.1383]]
=========================================
Step Time Energy fmax
BFGS: 0 12:47:39 -32.333067 33.928028
BFGS: 1 12:47:40 -35.184853 23.469871
BFGS: 2 12:47:40 -37.104543 15.076968
BFGS: 3 12:47:41 -38.281889 8.397720
BFGS: 4 12:47:41 -38.875671 3.109855
BFGS: 5 12:47:41 -39.019469 1.091417
BFGS: 6 12:47:42 -39.048624 1.130729
BFGS: 7 12:47:42 -39.090509 1.208896
BFGS: 8 12:47:42 -39.133824 1.669303
BFGS: 9 12:47:43 -39.179718 2.071802
BFGS: 10 12:47:43 -39.225457 2.500806
BFGS: 11 12:47:43 -39.272729 2.904860
BFGS: 12 12:47:44 -39.320139 3.306713
BFGS: 13 12:47:44 -39.368164 3.704544
BFGS: 14 12:47:44 -39.417392 4.096903
BFGS: 15 12:47:45 -39.468530 4.482527
BFGS: 16 12:47:45 -39.522425 4.860290
BFGS: 17 12:47:46 -39.580068 5.229192
BFGS: 18 12:47:46 -39.642599 5.588383
BFGS: 19 12:47:46 -39.711306 5.937180
BFGS: 20 12:47:47 -39.787632 6.275084
BFGS: 21 12:47:47 -39.873165 6.601794
BFGS: 22 12:47:47 -39.969649 6.917201
BFGS: 23 12:47:48 -40.078980 7.221385
BFGS: 24 12:47:48 -40.203220 7.514595
BFGS: 25 12:47:49 -40.345125 7.797239
BFGS: 26 12:47:49 -40.506943 8.069472
BFGS: 27 12:47:49 -40.691091 8.332375
BFGS: 28 12:47:50 -40.901580 8.619177
BFGS: 29 12:47:50 -41.143327 8.922122
BFGS: 30 12:47:50 -41.418485 9.164523
BFGS: 31 12:47:51 -41.730489 9.406686
BFGS: 32 12:47:51 -42.090011 9.643119
BFGS: 33 12:47:51 -42.499255 10.085128
BFGS: 34 12:47:52 -42.960323 11.130196
BFGS: 35 12:47:52 -43.482035 12.254293
BFGS: 36 12:47:52 -44.068915 13.513393
BFGS: 37 12:47:53 -44.728756 14.925518
BFGS: 38 12:47:53 -45.470328 16.510964
BFGS: 39 12:47:54 -46.303489 18.292356
BFGS: 40 12:47:54 -47.244949 20.418590
BFGS: 41 12:47:55 -48.302849 22.681055
BFGS: 42 12:47:55 -49.490281 25.219663
BFGS: 43 12:47:55 -50.833194 28.314813
BFGS: 44 12:47:56 -52.340975 31.509767
BFGS: 45 12:47:56 -54.028906 35.041671
BFGS: 46 12:47:56 -55.915929 38.953323
BFGS: 47 12:47:57 -58.017913 43.087826
BFGS: 48 12:47:57 -60.347795 47.455178
BFGS: 49 12:47:58 -62.913244 51.903120
BFGS: 50 12:47:58 -65.694861 55.515673
BFGS: 51 12:47:58 -68.634410 57.572562
BFGS: 52 12:47:59 -71.610866 56.513397
BFGS: 53 12:47:59 -74.413446 49.960009
BFGS: 54 12:48:00 -76.649521 32.325034
BFGS: 55 12:48:00 -77.707411 19.772387
BFGS: 56 12:48:01 -78.060690 19.459735
BFGS: 57 12:48:01 -79.915649 17.685741
BFGS: 58 12:48:02 -81.574840 15.349667
BFGS: 59 12:48:02 -82.985616 12.356098
BFGS: 60 12:48:03 -84.057714 8.352659
BFGS: 61 12:48:03 -84.673778 4.462601
BFGS: 62 12:48:04 -84.765399 0.823690
BFGS: 63 12:48:05 -84.769490 0.448847
BFGS: 64 12:48:05 -84.769578 0.116998
BFGS: 65 12:48:06 -84.769584 0.000188
BFGS: 66 12:48:06 -84.769584 0.000002
BFGS: 67 12:48:07 -84.769584 0.000000
BFGS: 68 12:48:07 -84.769584 0.000000
Minimization converged after 68 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.798231672248188e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'N', 'N']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[3.33333333e-01 6.66666667e-01 5.00000000e-01]
[0.00000000e+00 3.17383469e-35 5.00000000e-01]
[6.66666667e-01 3.33333333e-01 0.00000000e+00]]
cellpar = Cell([[2.5758439735245524, -1.7861483400124048e-17, 2.875918399132818e-29], [-1.2879219867622762, 2.230746317257315, 5.751841810298204e-29], [1.1449788017199824e-28, 3.305268207076438e-28, 2.900596913473046]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.98383543e-12 -2.98383543e-12 7.79823167e-12 2.28593653e-32
4.39928712e-33 -1.75102349e-28]
energy per atom = -21.19239608950287
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0