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_ReaxFF_AnGoddard_2015_BC__SM_389039364091_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 15:40:37 -133.033837 6.888104
BFGS: 1 15:40:37 -133.147935 3.328543
BFGS: 2 15:40:37 -133.851639 2.560833
BFGS: 3 15:40:37 -134.360366 2.426735
BFGS: 4 15:40:37 -134.740470 2.121928
BFGS: 5 15:40:37 -134.847465 2.042488
BFGS: 6 15:40:37 -134.966055 0.807851
BFGS: 7 15:40:37 -134.999588 0.658695
BFGS: 8 15:40:38 -135.005793 0.157006
BFGS: 9 15:40:38 -135.006366 0.103534
BFGS: 10 15:40:38 -135.007118 0.121946
BFGS: 11 15:40:38 -135.008665 0.178498
BFGS: 12 15:40:38 -135.010381 0.198693
BFGS: 13 15:40:38 -135.012737 0.160520
BFGS: 14 15:40:38 -135.014872 0.131820
BFGS: 15 15:40:38 -135.016115 0.074833
BFGS: 16 15:40:38 -135.016484 0.058148
BFGS: 17 15:40:38 -135.016602 0.054097
BFGS: 18 15:40:38 -135.016743 0.047184
BFGS: 19 15:40:38 -135.017070 0.064377
BFGS: 20 15:40:38 -135.017736 0.097872
BFGS: 21 15:40:38 -135.018791 0.112370
BFGS: 22 15:40:38 -135.019736 0.077024
BFGS: 23 15:40:38 -135.020090 0.021294
BFGS: 24 15:40:38 -135.020131 0.001788
BFGS: 25 15:40:38 -135.020133 0.000275
BFGS: 26 15:40:38 -135.020133 0.000034
BFGS: 27 15:40:39 -135.020133 0.000007
BFGS: 28 15:40:39 -135.020133 0.000001
BFGS: 29 15:40:39 -135.020133 0.000000
BFGS: 30 15:40:39 -135.020133 0.000000
Minimization converged after 30 steps.
Maximum force component: 4.456861183228508e-09 eV/Angstrom
Maximum stress component: 3.951516912690081e-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 = [[0.25 0.25 0.15942318]
[0.75 0.75 0.15942318]
[0.75 0.25 0.84057682]
[0.25 0.75 0.84057682]
[0.75 0.75 0.84057682]
[0.25 0.25 0.84057682]
[0.25 0.75 0.15942318]
[0.75 0.25 0.15942318]
[1. 0.83530733 0.67788583]
[1. 0.16469267 0.67788583]
[1. 0.83530733 0.32211417]
[1. 0.16469267 0.32211417]
[0.5 0.33530733 0.67788583]
[0.5 0.66469267 0.67788583]
[0.5 0.33530733 0.32211417]
[0.5 0.66469267 0.32211417]]
cellpar = Cell([[4.951444125859904, 1.3398651769999685e-36, 0.0], [4.817018634701584e-36, 5.532393246558063, 0.0], [0.0, 0.0, 4.367919211346328]])
forces = [[ 1.89997884e-66 2.18214437e-30 -1.79072332e-09]
[ 4.88250087e-31 2.04576035e-31 -1.79072332e-09]
[ 9.76500174e-31 2.64241814e-67 1.79072332e-09]
[ 3.90600070e-30 1.05696726e-66 1.79072332e-09]
[ 3.41775061e-30 -5.45536093e-31 1.79072332e-09]
[-4.88250087e-31 -2.72768047e-31 1.79072332e-09]
[-1.95300035e-30 1.09107219e-30 -1.79072332e-09]
[ 9.76500174e-31 -5.45536093e-31 -1.79072332e-09]
[ 3.90600070e-30 -1.90490248e-09 4.45686118e-09]
[ 2.44125043e-30 1.90490248e-09 4.45686118e-09]
[ 3.90600070e-30 -1.90490248e-09 -4.45686118e-09]
[ 2.31918791e-30 1.90490248e-09 -4.45686118e-09]
[ 3.90600070e-30 -1.90490248e-09 4.45686118e-09]
[ 1.65858613e-45 1.90490248e-09 4.45686118e-09]
[ 1.95300035e-30 -1.90490248e-09 -4.45686118e-09]
[ 3.66187565e-30 1.90490248e-09 -4.45686118e-09]]
stress = [3.95151691e-10 5.97887488e-11 8.46865073e-11 0.00000000e+00
0.00000000e+00 5.75950957e-32]
energy per atom = -8.264012092223028
===============================================
==== 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 15:40:43 -126.106675 4.565361
BFGS: 1 15:40:43 -126.086031 4.429068
BFGS: 2 15:40:43 -126.759912 2.308317
BFGS: 3 15:40:44 -126.698875 2.963693
BFGS: 4 15:40:44 -126.771621 2.840679
BFGS: 5 15:40:44 -126.896322 1.363592
BFGS: 6 15:40:44 -126.954241 0.687665
BFGS: 7 15:40:44 -127.004430 0.632377
BFGS: 8 15:40:44 -127.073403 0.650134
BFGS: 9 15:40:44 -127.129255 0.599010
BFGS: 10 15:40:44 -127.170580 0.443734
BFGS: 11 15:40:44 -127.197334 0.244574
BFGS: 12 15:40:44 -127.208465 0.101327
BFGS: 13 15:40:44 -127.208977 0.093565
BFGS: 14 15:40:44 -127.209455 0.092814
BFGS: 15 15:40:44 -127.211181 0.158198
BFGS: 16 15:40:44 -127.214458 0.224587
BFGS: 17 15:40:44 -127.218880 0.259394
BFGS: 18 15:40:44 -127.223384 0.255627
BFGS: 19 15:40:44 -127.227512 0.175291
BFGS: 20 15:40:44 -127.229120 0.060025
BFGS: 21 15:40:44 -127.229365 0.069469
BFGS: 22 15:40:44 -127.229627 0.074971
BFGS: 23 15:40:44 -127.229974 0.078659
BFGS: 24 15:40:44 -127.231135 0.124380
BFGS: 25 15:40:44 -127.233929 0.217598
BFGS: 26 15:40:44 -127.236705 0.265209
BFGS: 27 15:40:44 -127.239661 0.295000
BFGS: 28 15:40:44 -127.242751 0.315972
BFGS: 29 15:40:44 -127.245927 0.331619
BFGS: 30 15:40:44 -127.249152 0.343393
BFGS: 31 15:40:45 -127.252404 0.352111
BFGS: 32 15:40:45 -127.255668 0.358461
BFGS: 33 15:40:45 -127.258932 0.362948
BFGS: 34 15:40:45 -127.262188 0.365930
BFGS: 35 15:40:45 -127.265428 0.377402
BFGS: 36 15:40:45 -127.268642 0.413931
BFGS: 37 15:40:45 -127.271825 0.451580
BFGS: 38 15:40:45 -127.274968 0.490221
BFGS: 39 15:40:45 -127.278066 0.529708
BFGS: 40 15:40:45 -127.281115 0.569880
BFGS: 41 15:40:45 -127.284109 0.610550
BFGS: 42 15:40:45 -127.287048 0.651508
BFGS: 43 15:40:45 -127.289930 0.692513
BFGS: 44 15:40:45 -127.292760 0.733296
BFGS: 45 15:40:45 -127.295542 0.773557
BFGS: 46 15:40:45 -127.298283 0.820303
BFGS: 47 15:40:45 -127.300879 0.860134
BFGS: 48 15:40:45 -127.303578 0.895464
BFGS: 49 15:40:45 -127.306322 0.929439
BFGS: 50 15:40:45 -127.309128 0.961438
BFGS: 51 15:40:45 -127.312031 0.990786
BFGS: 52 15:40:45 -127.315069 1.016989
BFGS: 53 15:40:45 -127.318287 1.039650
BFGS: 54 15:40:45 -127.321732 1.058420
BFGS: 55 15:40:45 -127.325448 1.072983
BFGS: 56 15:40:45 -127.329482 1.083051
BFGS: 57 15:40:45 -127.333877 1.088345
BFGS: 58 15:40:45 -127.338672 1.088597
BFGS: 59 15:40:45 -127.343904 1.083539
BFGS: 60 15:40:46 -127.349602 1.072901
BFGS: 61 15:40:46 -127.355789 1.056413
BFGS: 62 15:40:46 -127.362480 1.033812
BFGS: 63 15:40:46 -127.369674 1.004859
BFGS: 64 15:40:46 -127.377354 0.969363
BFGS: 65 15:40:46 -127.385482 0.927223
BFGS: 66 15:40:46 -127.393991 0.878463
BFGS: 67 15:40:46 -127.402778 0.823284
BFGS: 68 15:40:46 -127.411709 0.762091
BFGS: 69 15:40:46 -127.420613 0.695507
BFGS: 70 15:40:46 -127.429293 0.624337
BFGS: 71 15:40:46 -127.437521 0.542753
BFGS: 72 15:40:46 -127.445311 0.455826
BFGS: 73 15:40:46 -127.451641 0.394878
BFGS: 74 15:40:46 -127.457491 0.300817
BFGS: 75 15:40:46 -127.461714 0.252649
BFGS: 76 15:40:46 -127.465218 0.157058
BFGS: 77 15:40:46 -127.466874 0.147171
BFGS: 78 15:40:46 -127.467497 0.065403
BFGS: 79 15:40:46 -127.467606 0.064593
BFGS: 80 15:40:46 -127.467655 0.048692
BFGS: 81 15:40:46 -127.467702 0.025864
BFGS: 82 15:40:46 -127.467742 0.008015
BFGS: 83 15:40:46 -127.467752 0.006671
BFGS: 84 15:40:46 -127.467754 0.002819
BFGS: 85 15:40:46 -127.467754 0.000838
BFGS: 86 15:40:47 -127.467754 0.000217
BFGS: 87 15:40:47 -127.467754 0.000079
BFGS: 88 15:40:47 -127.467754 0.000010
BFGS: 89 15:40:47 -127.467754 0.000002
BFGS: 90 15:40:47 -127.467754 0.000001
BFGS: 91 15:40:47 -127.467754 0.000000
BFGS: 92 15:40:47 -127.467754 0.000000
Minimization converged after 92 steps.
Maximum force component: 2.7639334199812188e-09 eV/Angstrom
Maximum stress component: 2.3430980390507007e-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 1.28168216e-01]
[7.50000000e-01 7.50000000e-01 1.28168216e-01]
[7.50000000e-01 2.50000000e-01 8.71831784e-01]
[2.50000000e-01 7.50000000e-01 8.71831784e-01]
[7.50000000e-01 7.50000000e-01 8.71831784e-01]
[2.50000000e-01 2.50000000e-01 8.71831784e-01]
[2.50000000e-01 7.50000000e-01 1.28168216e-01]
[7.50000000e-01 2.50000000e-01 1.28168216e-01]
[9.03851199e-17 1.34232869e-01 7.64522830e-01]
[9.03851199e-17 8.65767131e-01 7.64522830e-01]
[9.03851199e-17 1.34232869e-01 2.35477170e-01]
[9.03851199e-17 8.65767131e-01 2.35477170e-01]
[5.00000000e-01 6.34232869e-01 7.64522830e-01]
[5.00000000e-01 3.65767131e-01 7.64522830e-01]
[5.00000000e-01 6.34232869e-01 2.35477170e-01]
[5.00000000e-01 3.65767131e-01 2.35477170e-01]]
cellpar = Cell([[4.835147421469694, 3.509752979613701e-36, 0.0], [-1.0119083627533455e-35, 5.342884528583628, 0.0], [0.0, 0.0, 5.540196777400172]])
forces = [[-7.62851754e-30 2.10739636e-30 3.46712579e-10]
[ 1.38266880e-29 -2.63424545e-30 3.46712579e-10]
[ 8.10529989e-30 2.83181386e-30 -3.46712579e-10]
[-5.72138816e-30 -6.32218909e-30 -3.46712579e-10]
[ 1.04892116e-29 1.58054727e-30 -3.46712579e-10]
[-7.62851754e-30 -2.10739636e-30 -3.46712579e-10]
[ 7.62851754e-30 5.53741383e-66 3.46712579e-10]
[-8.58208224e-30 1.84397182e-30 3.46712579e-10]
[-8.10529989e-30 2.76393342e-09 1.28276472e-09]
[-3.81425877e-30 -2.76393342e-09 1.28276472e-09]
[-4.76782346e-30 2.76393342e-09 -1.28276472e-09]
[-3.81425877e-30 -2.76393342e-09 -1.28276472e-09]
[-8.58208224e-30 2.76393342e-09 1.28276472e-09]
[-7.62851754e-30 -2.76393342e-09 1.28276472e-09]
[-7.62851754e-30 2.76393342e-09 -1.28276472e-09]
[-3.81425877e-30 -2.76393342e-09 -1.28276472e-09]]
stress = [ 2.34309804e-10 -1.94936722e-11 6.76227834e-11 0.00000000e+00
0.00000000e+00 -6.10723907e-32]
energy per atom = -7.791988436239307
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1