element(s):
['N', 'O']
AFLOW prototype label:
AB2_cI36_204_d_g
Parameter names:
['a', 'x1', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.2499', '0.61224648', '0.86542177', '0.66869671']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['N', 'O']
representative atom coordinates = [[0.61224648 0. 0. ]
[0. 0.86542177 0.66869671]]
spacegroup = 204
cell = [[8.2499, 0, 0], [0, 8.2499, 0], [0, 0, 8.2499]]
=========================================
Step Time Energy fmax
BFGS: 0 13:07:36 -113.242686 45.949543
BFGS: 1 13:07:36 -118.315995 3.692125
BFGS: 2 13:07:36 -121.463214 4.035800
BFGS: 3 13:07:37 -124.091591 5.189726
BFGS: 4 13:07:37 -127.883789 2.590432
BFGS: 5 13:07:37 -128.939255 1.976226
BFGS: 6 13:07:37 -128.603012 5.438559
BFGS: 7 13:07:37 -129.097579 0.869541
BFGS: 8 13:07:37 -129.125566 0.697148
BFGS: 9 13:07:37 -129.158960 0.045431
BFGS: 10 13:07:37 -129.159046 0.032145
BFGS: 11 13:07:37 -129.159126 0.023364
BFGS: 12 13:07:37 -129.159390 0.070855
BFGS: 13 13:07:37 -129.160019 0.139803
BFGS: 14 13:07:37 -129.161684 0.250253
BFGS: 15 13:07:37 -129.164421 0.346123
BFGS: 16 13:07:37 -129.167430 0.400354
BFGS: 17 13:07:37 -129.170671 0.430706
BFGS: 18 13:07:38 -129.174058 0.445438
BFGS: 19 13:07:38 -129.177516 0.449030
BFGS: 20 13:07:38 -129.180980 0.444321
BFGS: 21 13:07:38 -129.184396 0.433316
BFGS: 22 13:07:38 -129.187718 0.417499
BFGS: 23 13:07:38 -129.190910 0.397984
BFGS: 24 13:07:38 -129.193946 0.375602
BFGS: 25 13:07:38 -129.196805 0.350967
BFGS: 26 13:07:38 -129.199475 0.324537
BFGS: 27 13:07:38 -129.201946 0.296652
BFGS: 28 13:07:38 -129.204210 0.267577
BFGS: 29 13:07:38 -129.206264 0.237525
BFGS: 30 13:07:38 -129.208105 0.206678
BFGS: 31 13:07:38 -129.209731 0.175209
BFGS: 32 13:07:38 -129.211143 0.143299
BFGS: 33 13:07:39 -129.212341 0.111156
BFGS: 34 13:07:39 -129.213327 0.079047
BFGS: 35 13:07:39 -129.214104 0.047341
BFGS: 36 13:07:39 -129.214680 0.016596
BFGS: 37 13:07:39 -129.215063 0.012256
BFGS: 38 13:07:39 -129.215271 0.037238
BFGS: 39 13:07:39 -129.215340 0.049402
BFGS: 40 13:07:39 -129.215368 0.043157
BFGS: 41 13:07:39 -129.215415 0.012633
BFGS: 42 13:07:39 -129.215420 0.001847
BFGS: 43 13:07:39 -129.215420 0.000073
BFGS: 44 13:07:39 -129.215420 0.000029
BFGS: 45 13:07:40 -129.215420 0.000001
BFGS: 46 13:07:40 -129.215420 0.000000
BFGS: 47 13:07:40 -129.215420 0.000000
Minimization converged after 47 steps.
Maximum force component: 3.2626260359277466e-11 eV/Angstrom
Maximum stress component: 9.722458838897582e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis = [[5.87554083e-01 2.15644367e-35 0.00000000e+00]
[4.12445917e-01 0.00000000e+00 1.83198311e-35]
[0.00000000e+00 5.87554083e-01 2.02803005e-35]
[3.03036086e-35 4.12445917e-01 0.00000000e+00]
[2.20679396e-35 0.00000000e+00 5.87554083e-01]
[2.52154138e-35 4.33184672e-35 4.12445917e-01]
[8.75540834e-02 5.00000000e-01 5.00000000e-01]
[9.12445917e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 8.75540834e-02 5.00000000e-01]
[5.00000000e-01 9.12445917e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 8.75540834e-02]
[5.00000000e-01 5.00000000e-01 9.12445917e-01]
[0.00000000e+00 8.68943403e-01 6.59995189e-01]
[1.25380429e-36 1.31056597e-01 6.59995189e-01]
[8.78642420e-36 8.68943403e-01 3.40004811e-01]
[0.00000000e+00 1.31056597e-01 3.40004811e-01]
[6.59995189e-01 0.00000000e+00 8.68943403e-01]
[6.59995189e-01 0.00000000e+00 1.31056597e-01]
[3.40004811e-01 6.29241224e-36 8.68943403e-01]
[3.40004811e-01 0.00000000e+00 1.31056597e-01]
[8.68943403e-01 6.59995189e-01 0.00000000e+00]
[1.31056597e-01 6.59995189e-01 0.00000000e+00]
[8.68943403e-01 3.40004811e-01 9.40998719e-36]
[1.31056597e-01 3.40004811e-01 0.00000000e+00]
[5.00000000e-01 3.68943403e-01 1.59995189e-01]
[5.00000000e-01 6.31056597e-01 1.59995189e-01]
[5.00000000e-01 3.68943403e-01 8.40004811e-01]
[5.00000000e-01 6.31056597e-01 8.40004811e-01]
[1.59995189e-01 5.00000000e-01 3.68943403e-01]
[1.59995189e-01 5.00000000e-01 6.31056597e-01]
[8.40004811e-01 5.00000000e-01 3.68943403e-01]
[8.40004811e-01 5.00000000e-01 6.31056597e-01]
[3.68943403e-01 1.59995189e-01 5.00000000e-01]
[6.31056597e-01 1.59995189e-01 5.00000000e-01]
[3.68943403e-01 8.40004811e-01 5.00000000e-01]
[6.31056597e-01 8.40004811e-01 5.00000000e-01]]
cellpar = Cell([[8.54779843002643, 8.829543935169903e-36, 0.0], [2.2690717900186964e-35, 8.54779843002643, 0.0], [0.0, 0.0, 8.54779843002643]])
forces = [[ 3.26262604e-11 -2.19499479e-33 0.00000000e+00]
[-3.26262604e-11 -3.37016603e-47 6.09111055e-32]
[ 8.66086485e-47 3.26262604e-11 0.00000000e+00]
[-8.66086485e-47 -3.26262604e-11 -2.56771201e-51]
[ 0.00000000e+00 0.00000000e+00 3.26262604e-11]
[ 0.00000000e+00 0.00000000e+00 -3.26262604e-11]
[ 3.26262604e-11 -1.09749740e-33 0.00000000e+00]
[-3.26262604e-11 -3.37016603e-47 0.00000000e+00]
[ 8.66086485e-47 3.26262604e-11 -1.09749740e-33]
[-8.66086485e-47 -3.26262604e-11 1.37187175e-34]
[-1.09749740e-33 -1.13367220e-69 3.26262604e-11]
[ 0.00000000e+00 0.00000000e+00 -3.26262604e-11]
[-5.90312876e-47 -2.22376193e-11 1.00475176e-11]
[ 5.90312876e-47 2.22376193e-11 1.00475176e-11]
[-6.85935873e-34 -2.22376193e-11 -1.00475176e-11]
[-1.09749740e-33 2.22376193e-11 -1.00475176e-11]
[ 1.00475176e-11 1.03786956e-47 -2.22376193e-11]
[ 1.00475176e-11 1.03786956e-47 2.22376193e-11]
[-1.00475176e-11 -1.09749740e-33 -2.22376193e-11]
[-1.00475176e-11 -1.03786956e-47 2.22376193e-11]
[-2.22376193e-11 1.00475176e-11 0.00000000e+00]
[ 2.22376193e-11 1.00475176e-11 0.00000000e+00]
[-2.22376193e-11 -1.00475176e-11 -1.09749740e-33]
[ 2.22376193e-11 -1.00475176e-11 0.00000000e+00]
[-5.90312876e-47 -2.22376193e-11 1.00475176e-11]
[ 5.90312876e-47 2.22376193e-11 1.00475176e-11]
[-1.09749740e-33 -2.22376193e-11 -1.00475176e-11]
[-1.09749740e-33 2.22376193e-11 -1.00475176e-11]
[ 1.00475176e-11 1.03786956e-47 -2.22376193e-11]
[ 1.00475176e-11 1.03786956e-47 2.22376193e-11]
[-1.00475176e-11 -1.03786956e-47 -2.22376193e-11]
[-1.00475176e-11 -1.03786956e-47 2.22376193e-11]
[-2.22376193e-11 1.00475176e-11 0.00000000e+00]
[ 2.22376193e-11 1.00475176e-11 0.00000000e+00]
[-2.22376193e-11 -1.00475176e-11 0.00000000e+00]
[ 2.22376193e-11 -1.00475176e-11 0.00000000e+00]]
stress = [-9.72245884e-13 -9.72245884e-13 -9.72245884e-13 0.00000000e+00
0.00000000e+00 4.49863386e-34]
energy per atom = -3.496370926219597
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0