element(s):
['C', 'N']
AFLOW prototype label:
A3B4_cF56_227_ad_e
Parameter names:
['a', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7818', '0.74413816']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'N']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625 ]
[0.86913816 0.86913816 0.86913816]]
spacegroup = 227
cell = [[6.7818, 0, 0], [0, 6.7818, 0], [0, 0, 6.7818]]
=========================================
Step Time Energy fmax
BFGS: 0 17:01:27 -1135.620187 29.5104
BFGS: 1 17:01:28 -1152.283272 30.2587
BFGS: 2 17:01:28 -1164.468185 30.6212
BFGS: 3 17:01:28 -1173.525461 30.8142
BFGS: 4 17:01:29 -1184.626632 31.0090
BFGS: 5 17:01:31 -1199.353001 31.1560
BFGS: 6 17:01:32 -1214.893267 31.1671
BFGS: 7 17:01:33 -1226.477033 31.1256
BFGS: 8 17:01:34 -1241.611583 30.9520
BFGS: 9 17:01:34 -1251.852223 30.8366
BFGS: 10 17:01:35 -1272.449397 30.3267
BFGS: 11 17:01:36 -1285.875626 29.9821
BFGS: 12 17:01:36 -1310.697321 29.0438
BFGS: 13 17:01:37 -1327.024363 28.3986
BFGS: 14 17:01:38 -1356.202453 26.9340
BFGS: 15 17:01:39 -1375.753425 25.9192
BFGS: 16 17:01:39 -1410.134711 27.6344
BFGS: 17 17:01:41 -1432.948810 28.6732
BFGS: 18 17:01:42 -1466.491375 29.5278
BFGS: 19 17:01:43 -1481.796922 29.0269
BFGS: 20 17:01:45 -1509.022209 26.4647
BFGS: 21 17:01:47 -1541.653694 8.8278
BFGS: 22 17:01:48 -1540.648232 13.7167
BFGS: 23 17:01:50 -1543.536568 2.3112
BFGS: 24 17:01:52 -1543.667113 1.7529
BFGS: 25 17:01:53 -1543.709004 1.3582
BFGS: 26 17:01:54 -1543.717785 1.4607
BFGS: 27 17:01:54 -1543.879773 2.4955
BFGS: 28 17:01:54 -1544.037140 2.9803
BFGS: 29 17:01:56 -1544.197557 3.1980
BFGS: 30 17:01:56 -1544.358995 3.1574
BFGS: 31 17:01:57 -1544.515301 2.9193
BFGS: 32 17:01:58 -1544.658842 2.5244
BFGS: 33 17:01:59 -1544.782390 2.0008
BFGS: 34 17:02:00 -1544.875678 1.4201
BFGS: 35 17:02:01 -1544.934103 0.7176
BFGS: 36 17:02:03 -1544.948228 0.1651
BFGS: 37 17:02:04 -1544.948795 0.0536
BFGS: 38 17:02:04 -1544.948939 0.0045
BFGS: 39 17:02:06 -1544.948947 0.0020
BFGS: 40 17:02:07 -1544.948948 0.0002
BFGS: 41 17:02:08 -1544.948948 0.0000
BFGS: 42 17:02:09 -1544.948948 0.0000
BFGS: 43 17:02:10 -1544.948948 0.0000
Minimization converged after 43 steps.
Maximum force component: 6.794507634631708e-10 eV/Angstrom
Maximum stress component: 6.596980334321689e-12 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis = [[6.79167359e-33 2.88850301e-32 9.38228918e-33]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.81157786e-33]
[5.00000000e-01 5.77951776e-32 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[6.25000000e-01 6.25000000e-01 6.25000000e-01]
[3.75000000e-01 8.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 3.75000000e-01]
[1.25000000e-01 3.75000000e-01 8.75000000e-01]
[8.75000000e-01 3.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 8.75000000e-01]
[1.25000000e-01 8.75000000e-01 3.75000000e-01]
[6.25000000e-01 1.25000000e-01 1.25000000e-01]
[3.75000000e-01 3.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 8.75000000e-01]
[8.75000000e-01 8.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 3.75000000e-01]
[1.25000000e-01 6.25000000e-01 1.25000000e-01]
[6.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 1.25000000e-01 6.25000000e-01]
[8.28737204e-01 8.28737204e-01 8.28737204e-01]
[1.71262796e-01 6.71262796e-01 3.28737204e-01]
[6.71262796e-01 3.28737204e-01 1.71262796e-01]
[3.28737204e-01 1.71262796e-01 6.71262796e-01]
[5.78737204e-01 7.87372035e-02 9.21262796e-01]
[4.21262796e-01 4.21262796e-01 4.21262796e-01]
[7.87372035e-02 9.21262796e-01 5.78737204e-01]
[9.21262796e-01 5.78737204e-01 7.87372035e-02]
[7.87372035e-02 5.78737204e-01 9.21262796e-01]
[5.78737204e-01 9.21262796e-01 7.87372035e-02]
[9.21262796e-01 7.87372035e-02 5.78737204e-01]
[6.71262796e-01 1.71262796e-01 3.28737204e-01]
[1.71262796e-01 3.28737204e-01 6.71262796e-01]
[3.28737204e-01 6.71262796e-01 1.71262796e-01]
[8.28737204e-01 3.28737204e-01 3.28737204e-01]
[1.71262796e-01 1.71262796e-01 8.28737204e-01]
[6.71262796e-01 8.28737204e-01 6.71262796e-01]
[5.78737204e-01 5.78737204e-01 4.21262796e-01]
[4.21262796e-01 9.21262796e-01 9.21262796e-01]
[7.87372035e-02 4.21262796e-01 7.87372035e-02]
[7.87372035e-02 7.87372035e-02 4.21262796e-01]
[5.78737204e-01 4.21262796e-01 5.78737204e-01]
[6.71262796e-01 6.71262796e-01 8.28737204e-01]
[1.71262796e-01 8.28737204e-01 1.71262796e-01]
[3.28737204e-01 8.28737204e-01 3.28737204e-01]
[8.28737204e-01 1.71262796e-01 1.71262796e-01]
[9.21262796e-01 4.21262796e-01 9.21262796e-01]
[4.21262796e-01 5.78737204e-01 5.78737204e-01]
[4.21262796e-01 7.87372035e-02 7.87372035e-02]
[8.28737204e-01 6.71262796e-01 6.71262796e-01]
[3.28737204e-01 3.28737204e-01 8.28737204e-01]
[9.21262796e-01 9.21262796e-01 4.21262796e-01]]
cellpar = Cell([[6.5913621021652435, 1.0249956306008957e-32, 3.009343225991551e-32], [-1.0357191847333138e-32, 6.5913621021652435, 5.020131454051173e-18], [-3.0914528979665615e-34, 5.020131454051192e-18, 6.5913621021652435]])
forces = [[-1.08326414e-31 -2.70816035e-32 -1.08326414e-31]
[ 8.12448105e-32 -1.89571225e-31 -6.22876881e-31]
[-8.12448105e-32 5.41632070e-32 -8.12448105e-32]
[-2.16652828e-31 -1.62489621e-31 2.70816035e-31]
[ 4.33305656e-31 -6.18778975e-50 -8.12448105e-32]
[-6.77040088e-32 3.79142449e-31 2.88763522e-49]
[-3.24979242e-31 -7.73473719e-50 -1.01556013e-31]
[-3.24979242e-31 1.35408018e-31 -5.41632070e-32]
[ 5.19966787e-30 5.19966787e-30 5.19966787e-30]
[-3.11980072e-29 -1.21325584e-29 1.90654489e-29]
[ 6.93289050e-30 -1.03993357e-29 -1.21325584e-29]
[ 5.19966787e-30 -3.46644525e-30 1.73322262e-30]
[ 6.06627919e-30 -1.21325584e-29 1.25658640e-29]
[-1.41907602e-29 1.03993357e-29 1.37032914e-29]
[-3.06894748e-63 1.73322262e-30 7.36619616e-30]
[ 6.93289050e-30 6.06627919e-30 8.66611312e-31]
[-8.66611312e-30 -1.03993357e-29 -6.93289050e-30]
[-1.29991697e-29 7.79950181e-30 1.64656149e-29]
[ 3.89975091e-30 5.19966787e-30 -1.38657810e-29]
[ 1.06159886e-29 -2.81648677e-30 -6.06627919e-30]
[ 8.66611312e-30 3.46644525e-30 2.64012363e-48]
[ 3.46644525e-30 -4.33305656e-30 -1.73322262e-30]
[ 1.73322262e-30 -1.55990036e-29 5.19966787e-30]
[ 6.93289050e-30 8.17864426e-30 1.21325584e-29]
[ 6.79450763e-10 6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 -6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 -6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 6.79450763e-10 -6.79450763e-10]
[-6.79450763e-10 -6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 -6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 6.79450763e-10 6.79450763e-10]
[ 6.79450763e-10 6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 -6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 -6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 -6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 -6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 6.79450763e-10 -6.79450763e-10]
[-6.79450763e-10 -6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 -6.79450763e-10 6.79450763e-10]
[ 6.79450763e-10 6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 -6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 -6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 6.79450763e-10 6.79450763e-10]
[ 6.79450763e-10 -6.79450763e-10 -6.79450763e-10]
[-6.79450763e-10 -6.79450763e-10 -6.79450763e-10]
[-6.79450763e-10 6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 6.79450763e-10 6.79450763e-10]
[ 6.79450763e-10 -6.79450763e-10 -6.79450763e-10]
[ 6.79450763e-10 6.79450763e-10 6.79450763e-10]
[-6.79450763e-10 -6.79450763e-10 -6.79450763e-10]]
stress = [-6.59698033e-12 -6.59698033e-12 -6.59698033e-12 1.48275905e-27
7.56552117e-34 -8.75992641e-52]
energy per atom = -27.58837406320226
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0