element(s):
['C']
AFLOW prototype label:
A_hP8_194_ef
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5188', '3.2978799', '0.092975226', '0.65554043']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0. 0. 0.09297523]
[0.33333333 0.66666667 0.65554043]]
spacegroup = 194
cell = [[2.5188, 0, 0], [-1.2594, 2.1813447870522, 0], [0, 0, 8.3067]]
=========================================
Step Time Energy fmax
BFGS: 0 15:50:33 -67.454079 8.310091
BFGS: 1 15:50:33 -69.143124 8.721049
BFGS: 2 15:50:34 -70.365026 2.266292
BFGS: 3 15:50:34 -70.040708 5.932172
BFGS: 4 15:50:34 -70.358813 3.723130
BFGS: 5 15:50:34 -70.111661 8.956469
BFGS: 6 15:50:34 -70.387588 1.140140
BFGS: 7 15:50:35 -70.389982 0.849940
BFGS: 8 15:50:35 -70.397183 0.824331
BFGS: 9 15:50:35 -70.402519 0.851070
BFGS: 10 15:50:35 -70.407414 0.422131
BFGS: 11 15:50:35 -70.407780 0.328428
BFGS: 12 15:50:36 -70.407868 0.390577
BFGS: 13 15:50:36 -70.407903 0.447817
BFGS: 14 15:50:36 -70.407907 0.452212
BFGS: 15 15:50:36 -70.407955 0.494760
BFGS: 16 15:50:36 -70.408024 0.530553
BFGS: 17 15:50:36 -70.408255 0.599818
BFGS: 18 15:50:37 -70.408785 0.682946
BFGS: 19 15:50:37 -70.410066 0.764040
BFGS: 20 15:50:37 -70.412512 0.745706
BFGS: 21 15:50:37 -70.415272 0.572327
BFGS: 22 15:50:37 -70.416770 0.373728
BFGS: 23 15:50:38 -70.417754 0.134444
BFGS: 24 15:50:38 -70.417953 0.017135
BFGS: 25 15:50:38 -70.417956 0.001924
BFGS: 26 15:50:38 -70.417956 0.000124
BFGS: 27 15:50:38 -70.417956 0.000016
BFGS: 28 15:50:38 -70.417956 0.000000
BFGS: 29 15:50:38 -70.417956 0.000000
Minimization converged after 29 steps.
Maximum force component: 9.5104751662958e-09 eV/Angstrom
Maximum stress component: 1.203470421823578e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[2.66762372e-35 0.00000000e+00 9.01444360e-02]
[0.00000000e+00 3.15974183e-35 5.90144436e-01]
[1.51164862e-35 3.38740157e-34 9.09855564e-01]
[2.20679070e-34 5.74334529e-35 4.09855564e-01]
[3.33333333e-01 6.66666667e-01 6.53161331e-01]
[6.66666667e-01 3.33333333e-01 1.53161331e-01]
[6.66666667e-01 3.33333333e-01 3.46838669e-01]
[3.33333333e-01 6.66666667e-01 8.46838669e-01]]
cellpar = Cell([[2.5514179811182154, 7.872432372017401e-18, 3.3227959391161046e-36], [-1.2757089905591077, 2.2095927873207786, 6.644171945950004e-36], [3.340697162511151e-35, 5.4133689714758e-35, 8.354961375697988]])
forces = [[ 3.35452316e-31 -2.90510228e-31 9.51047517e-09]
[-1.67726158e-31 2.90510228e-31 9.51047517e-09]
[-3.35452316e-31 -6.16215607e-44 -9.51047517e-09]
[ 4.19315395e-31 1.45255114e-31 -9.51047517e-09]
[-1.67726158e-31 2.90510228e-31 -6.17513197e-09]
[ 4.19315395e-31 -4.00087868e-44 -6.17513197e-09]
[ 1.67726158e-31 -2.90510228e-31 6.17513197e-09]
[-3.35452316e-31 4.00090455e-44 6.17513197e-09]]
stress = [ 1.20347042e-09 1.20347042e-09 2.47054962e-10 1.11278822e-34
1.92740573e-34 -7.54402364e-26]
energy per atom = -8.699353106826411
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0