element(s):
['C', 'N']
AFLOW prototype label:
AB2_oC12_36_a_2a
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.481', '2.5961306', '1.8476421', '0.88747', '0.22046', '0.92442', '0.5479', '0.73734', '0.67879']
model name:
Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'N', 'N']
representative atom coordinates = [[0. 0.88747 0.22046]
[0. 0.92442 0.5479 ]
[0. 0.73734 0.67879]]
spacegroup = 36
cell = [[2.481, 0, 0], [0, 6.441, 0], [0, 0, 4.584]]
=========================================
Step Time Energy fmax
BFGS: 0 16:26:27 -71.718319 2.483484
BFGS: 1 16:26:27 -72.136480 1.379122
BFGS: 2 16:26:27 -72.468897 1.528157
BFGS: 3 16:26:27 -72.698612 1.903086
BFGS: 4 16:26:27 -72.811067 2.071535
BFGS: 5 16:26:27 -72.911614 2.170721
BFGS: 6 16:26:28 -73.009244 2.225914
BFGS: 7 16:26:28 -73.112924 2.245366
BFGS: 8 16:26:28 -73.221144 2.252568
BFGS: 9 16:26:28 -73.331067 2.254520
BFGS: 10 16:26:28 -73.442074 2.252254
BFGS: 11 16:26:28 -73.553738 2.246253
BFGS: 12 16:26:28 -73.665700 2.236835
BFGS: 13 16:26:28 -73.777645 2.224229
BFGS: 14 16:26:28 -73.882858 2.385132
BFGS: 15 16:26:28 -74.001811 2.250057
BFGS: 16 16:26:28 -74.116986 2.246128
BFGS: 17 16:26:28 -74.230916 2.211734
BFGS: 18 16:26:29 -74.342979 2.172000
BFGS: 19 16:26:29 -74.453029 2.125362
BFGS: 20 16:26:29 -74.560904 2.073399
BFGS: 21 16:26:29 -74.666480 2.016919
BFGS: 22 16:26:29 -74.769656 1.956586
BFGS: 23 16:26:29 -74.870349 1.892914
BFGS: 24 16:26:29 -74.968493 1.826319
BFGS: 25 16:26:29 -75.064009 1.757153
BFGS: 26 16:26:29 -75.149444 1.681036
BFGS: 27 16:26:29 -75.244761 1.504175
BFGS: 28 16:26:29 -75.334471 1.365335
BFGS: 29 16:26:29 -75.416361 1.263635
BFGS: 30 16:26:30 -75.489702 1.155679
BFGS: 31 16:26:30 -75.565359 0.892427
BFGS: 32 16:26:30 -75.632340 0.711183
BFGS: 33 16:26:30 -75.684861 0.651284
BFGS: 34 16:26:30 -75.720271 0.673706
BFGS: 35 16:26:30 -75.741427 0.673296
BFGS: 36 16:26:30 -75.757521 0.646502
BFGS: 37 16:26:30 -75.788371 0.568699
BFGS: 38 16:26:30 -75.816341 0.476171
BFGS: 39 16:26:30 -75.840930 0.381144
BFGS: 40 16:26:30 -75.860293 0.336841
BFGS: 41 16:26:30 -75.872159 0.214879
BFGS: 42 16:26:30 -75.874576 0.078785
BFGS: 43 16:26:31 -75.874920 0.048608
BFGS: 44 16:26:31 -75.875097 0.044546
BFGS: 45 16:26:31 -75.875147 0.040866
BFGS: 46 16:26:31 -75.875280 0.029464
BFGS: 47 16:26:31 -75.875417 0.027304
BFGS: 48 16:26:31 -75.875545 0.016357
BFGS: 49 16:26:31 -75.875593 0.010879
BFGS: 50 16:26:31 -75.875604 0.006669
BFGS: 51 16:26:31 -75.875608 0.005070
BFGS: 52 16:26:31 -75.875615 0.005501
BFGS: 53 16:26:31 -75.875623 0.004589
BFGS: 54 16:26:31 -75.875629 0.002378
BFGS: 55 16:26:31 -75.875631 0.001000
BFGS: 56 16:26:32 -75.875631 0.000122
BFGS: 57 16:26:32 -75.875631 0.000034
BFGS: 58 16:26:32 -75.875631 0.000011
BFGS: 59 16:26:32 -75.875631 0.000003
BFGS: 60 16:26:32 -75.875631 0.000001
BFGS: 61 16:26:32 -75.875631 0.000000
BFGS: 62 16:26:32 -75.875631 0.000000
BFGS: 63 16:26:32 -75.875631 0.000000
BFGS: 64 16:26:32 -75.875631 0.000000
Minimization converged after 64 steps.
Maximum force component: 3.664073062754209e-09 eV/Angstrom
Maximum stress component: 5.925417339082454e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis = [[0.00000000e+00 8.66531126e-01 2.28098706e-01]
[3.57816877e-35 1.33468874e-01 7.28098706e-01]
[5.00000000e-01 3.66531126e-01 2.28098706e-01]
[5.00000000e-01 6.33468874e-01 7.28098706e-01]
[2.32199236e-36 8.94874091e-01 5.61386000e-01]
[4.87793386e-36 1.05125909e-01 6.13859998e-02]
[5.00000000e-01 3.94874091e-01 5.61386000e-01]
[5.00000000e-01 6.05125909e-01 6.13859998e-02]
[0.00000000e+00 7.59424544e-01 6.57665294e-01]
[3.87031524e-36 2.40575456e-01 1.57665294e-01]
[5.00000000e-01 2.59424544e-01 6.57665294e-01]
[5.00000000e-01 7.40575456e-01 1.57665294e-01]]
cellpar = Cell([2.5981256592272373, 5.470257113890251, 4.572919381553603])
forces = [[ 0.00000000e+00 1.88535769e-09 3.42030836e-09]
[ 0.00000000e+00 -1.88535769e-09 3.42030836e-09]
[ 6.40487425e-32 1.88535769e-09 3.42030836e-09]
[ 0.00000000e+00 -1.88535769e-09 3.42030836e-09]
[-1.28097485e-31 -7.69571465e-10 -8.12813206e-10]
[ 6.40487425e-32 7.69571465e-10 -8.12813206e-10]
[-1.28097485e-31 -7.69571465e-10 -8.12813206e-10]
[ 6.40487425e-32 7.69571465e-10 -8.12813206e-10]
[ 0.00000000e+00 3.66407306e-09 -2.60749375e-09]
[ 1.28097485e-31 -3.66407306e-09 -2.60749375e-09]
[ 0.00000000e+00 3.66407306e-09 -2.60749375e-09]
[ 0.00000000e+00 -3.66407306e-09 -2.60749375e-09]]
stress = [9.24152242e-11 4.15263242e-10 5.92541734e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -6.322969240745895
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0