element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.33333333 0.66666667 0. ]]
spacegroup = 191
cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
Step Time Energy fmax
BFGS: 0 12:46:36 -20.434386 31.878285
BFGS: 1 12:46:36 -22.571812 12.315474
BFGS: 2 12:46:36 -23.090538 3.919703
BFGS: 3 12:46:37 -23.192610 1.262378
BFGS: 4 12:46:37 -23.235328 1.387327
BFGS: 5 12:46:37 -23.290394 2.047250
BFGS: 6 12:46:37 -23.350818 3.033452
BFGS: 7 12:46:38 -23.430133 3.683836
BFGS: 8 12:46:38 -23.532126 4.123149
BFGS: 9 12:46:38 -23.662485 4.386034
BFGS: 10 12:46:39 -23.825381 4.509724
BFGS: 11 12:46:39 -24.024919 4.524716
BFGS: 12 12:46:39 -24.266118 5.031099
BFGS: 13 12:46:40 -24.556976 6.090018
BFGS: 14 12:46:40 -24.909612 7.292713
BFGS: 15 12:46:41 -25.331192 8.790071
BFGS: 16 12:46:41 -25.839755 10.734892
BFGS: 17 12:46:41 -26.461468 13.315792
BFGS: 18 12:46:42 -27.222430 16.416158
BFGS: 19 12:46:42 -28.165371 20.710035
BFGS: 20 12:46:43 -29.346244 26.055269
BFGS: 21 12:46:43 -30.828652 32.796141
BFGS: 22 12:46:43 -32.693465 41.439341
BFGS: 23 12:46:44 -35.045276 52.299367
BFGS: 24 12:46:44 -37.998403 65.453775
BFGS: 25 12:46:45 -41.634643 78.999786
BFGS: 26 12:46:46 -45.835478 85.651561
BFGS: 27 12:46:46 -49.818115 63.656123
BFGS: 28 12:46:47 -50.753404 58.137135
BFGS: 29 12:46:47 -51.165178 19.281924
BFGS: 30 12:46:48 -51.295324 5.740101
BFGS: 31 12:46:49 -51.376906 6.766510
BFGS: 32 12:46:49 -51.395857 3.951274
BFGS: 33 12:46:50 -51.399707 0.180626
BFGS: 34 12:46:51 -51.399717 0.005655
BFGS: 35 12:46:52 -51.399717 0.000005
BFGS: 36 12:46:52 -51.399717 0.000000
Minimization converged after 36 steps.
Maximum force component: 7.968459181076868e-30 eV/Angstrom
Maximum stress component: 2.4592065785913424e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C']
basis = [[3.33333330e-01 6.66666670e-01 4.21610640e-36]
[6.66666663e-01 3.33333337e-01 2.53774538e-35]]
cellpar = Cell([[2.525305515946559, 4.251441342378182e-18, -3.672253590236315e-37], [-1.2626527579732796, 2.186978729126692, -3.1129783325926585e-35], [-9.363287517911182e-35, -1.4844266643670849e-33, 1.4646477038248011]])
forces = [[-7.96845918e-30 4.60059205e-30 -6.47130115e-65]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [ 2.44061786e-11 2.44061786e-11 -2.45920658e-11 3.94011049e-44
6.75887432e-45 -1.05285962e-26]
energy per atom = -25.6998583195533
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.33333333 0.66666667 0. ]]
spacegroup = 191
cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
Step Time Energy fmax
BFGS: 0 12:47:03 -21.025631 32.606277
BFGS: 1 12:47:03 -23.232436 12.733342
BFGS: 2 12:47:04 -23.881132 3.968548
BFGS: 3 12:47:04 -24.112728 3.511729
BFGS: 4 12:47:04 -24.301041 4.008241
BFGS: 5 12:47:05 -24.493326 4.671399
BFGS: 6 12:47:05 -24.707162 5.370796
BFGS: 7 12:47:06 -24.955471 6.207163
BFGS: 8 12:47:06 -25.253063 7.213130
BFGS: 9 12:47:07 -25.615936 8.482740
BFGS: 10 12:47:07 -26.061103 10.117357
BFGS: 11 12:47:08 -26.606981 11.975828
BFGS: 12 12:47:08 -27.267959 14.260447
BFGS: 13 12:47:08 -28.074664 17.346455
BFGS: 14 12:47:09 -29.057221 21.007816
BFGS: 15 12:47:09 -30.251928 25.422545
BFGS: 16 12:47:10 -31.698989 30.873919
BFGS: 17 12:47:11 -33.453155 37.538674
BFGS: 18 12:47:11 -35.576455 45.499686
BFGS: 19 12:47:12 -38.131209 54.721373
BFGS: 20 12:47:12 -41.160627 63.876313
BFGS: 21 12:47:13 -44.600872 70.059206
BFGS: 22 12:47:13 -48.115131 64.823877
BFGS: 23 12:47:14 -50.702053 26.214940
BFGS: 24 12:47:15 -50.596454 54.252734
BFGS: 25 12:47:15 -51.134149 7.851697
BFGS: 26 12:47:16 -51.236451 6.345035
BFGS: 27 12:47:17 -51.394512 1.628468
BFGS: 28 12:47:17 -51.399623 0.237222
BFGS: 29 12:47:18 -51.399715 0.069928
BFGS: 30 12:47:19 -51.399717 0.007906
BFGS: 31 12:47:19 -51.399717 0.000188
BFGS: 32 12:47:20 -51.399717 0.000003
BFGS: 33 12:47:21 -51.399717 0.000000
BFGS: 34 12:47:21 -51.399717 0.000000
Minimization converged after 34 steps.
Maximum force component: 1.5936918362143245e-29 eV/Angstrom
Maximum stress component: 2.251971656424794e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C']
basis = [[3.33333330e-01 6.66666670e-01 4.41045442e-35]
[6.66666663e-01 3.33333337e-01 9.94624379e-35]]
cellpar = Cell([[2.525305515944897, -1.5975198492530667e-17, -7.232271227405202e-35], [-1.2626527579724485, 2.1869787291252503, -1.2662155485895326e-34], [-1.4850882115971355e-34, 4.6081576834121224e-34, 1.4646477038265253]])
forces = [[ 1.59369184e-29 -9.20118411e-30 2.28449249e-64]
[-7.96845918e-30 4.60059205e-30 -1.14224624e-64]]
stress = [-8.78164968e-11 -8.78164968e-11 2.25197166e-10 4.81008486e-34
-2.77710379e-34 -1.50296370e-26]
energy per atom = -25.699858319553304
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0