element(s):
['Ca', 'O']
AFLOW prototype label:
AB2_tI6_139_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2956', '2.1117247', '0.39074146']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.39074146]]
spacegroup =  139
cell =  [[3.2956, 0, 0], [0, 3.2956, 0], [0, 0, 6.9594]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:12:23      -24.664657         5.293736
BFGS:    1 12:12:24      -25.840619         5.275700
BFGS:    2 12:12:24      -26.901295         4.600069
BFGS:    3 12:12:24      -27.836655         3.987089
BFGS:    4 12:12:24      -28.643706         3.358129
BFGS:    5 12:12:24      -29.307841         2.715833
BFGS:    6 12:12:24      -29.814156         2.009841
BFGS:    7 12:12:24      -30.171920         1.402988
BFGS:    8 12:12:24      -30.450990         1.982317
BFGS:    9 12:12:24      -30.735124         1.813077
BFGS:   10 12:12:24      -30.765063         2.868967
BFGS:   11 12:12:24      -30.890084         2.547701
BFGS:   12 12:12:24      -31.005378         1.593730
BFGS:   13 12:12:24      -31.084532         1.333114
BFGS:   14 12:12:24      -31.151429         1.121859
BFGS:   15 12:12:24      -31.212435         1.404627
BFGS:   16 12:12:24      -31.269006         1.222395
BFGS:   17 12:12:24      -31.323727         1.292865
BFGS:   18 12:12:24      -31.378839         1.079761
BFGS:   19 12:12:24      -31.422680         1.169627
BFGS:   20 12:12:24      -31.438886         0.485139
BFGS:   21 12:12:24      -31.449968         0.148474
BFGS:   22 12:12:24      -31.451101         0.043542
BFGS:   23 12:12:24      -31.451121         0.015004
BFGS:   24 12:12:24      -31.451125         0.000226
BFGS:   25 12:12:24      -31.451125         0.000001
BFGS:   26 12:12:24      -31.451125         0.000000
BFGS:   27 12:12:24      -31.451125         0.000000
BFGS:   28 12:12:24      -31.451125         0.000000
Minimization converged after 28 steps.
Maximum force component: 2.677052623733601e-09 eV/Angstrom
Maximum stress component: 3.5402764065465767e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.10523829e-34 0.00000000e+00 3.26532304e-01]
 [0.00000000e+00 0.00000000e+00 6.73467696e-01]
 [5.00000000e-01 5.00000000e-01 8.26532304e-01]
 [5.00000000e-01 5.00000000e-01 1.73467696e-01]]
cellpar =  Cell([[3.4477596766562764, 2.088111068031313e-35, 7.283337639153621e-32], [3.666350194789724e-35, 3.447759676656276, -5.147933086076046e-17], [8.997113902474708e-33, -1.0186194566349236e-16, 6.7156670942335674]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-3.58650109e-42  4.61179104e-26 -2.67705262e-09]
 [ 3.58650109e-42 -4.61179104e-26  2.67705262e-09]
 [-3.58650109e-42  4.61173526e-26 -2.67705262e-09]
 [ 3.58650109e-42 -4.61173473e-26  2.67705262e-09]]
stress =  [ 9.55923144e-11  9.55923144e-11 -3.54027641e-10  2.25443239e-25
 -2.79102825e-28  1.82686996e-43]
energy per atom =  -5.132596164360238
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0