element(s):
['Ca', 'Si']
AFLOW prototype label:
AB2_hR3_166_a_c
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8457509', '4.1247073', '0.80279489']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.80279489]]
spacegroup =  166
cell =  [[3.8458, 0, 0], [-1.9229, 3.3305604978742, 0], [0, 0, 15.8626]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:10:31      -34.749912         2.877857
BFGS:    1 15:10:31      -35.030004         2.759461
BFGS:    2 15:10:31      -35.335941         2.609256
BFGS:    3 15:10:31      -35.611703         2.440247
BFGS:    4 15:10:31      -35.859921         2.239670
BFGS:    5 15:10:31      -36.079808         1.992357
BFGS:    6 15:10:31      -36.267744         1.681824
BFGS:    7 15:10:31      -36.417902         1.294746
BFGS:    8 15:10:31      -36.523760         0.829381
BFGS:    9 15:10:31      -36.581550         0.564802
BFGS:   10 15:10:31      -36.599398         0.748564
BFGS:   11 15:10:31      -36.613536         0.777258
BFGS:   12 15:10:31      -36.643026         0.717043
BFGS:   13 15:10:31      -36.665693         0.597482
BFGS:   14 15:10:31      -36.683842         0.451577
BFGS:   15 15:10:31      -36.697891         0.300802
BFGS:   16 15:10:31      -36.708464         0.235824
BFGS:   17 15:10:31      -36.716436         0.187630
BFGS:   18 15:10:31      -36.721503         0.105047
BFGS:   19 15:10:31      -36.723568         0.053957
BFGS:   20 15:10:31      -36.724354         0.022271
BFGS:   21 15:10:31      -36.724465         0.003488
BFGS:   22 15:10:31      -36.724474         0.000538
BFGS:   23 15:10:31      -36.724474         0.000100
BFGS:   24 15:10:31      -36.724474         0.000021
BFGS:   25 15:10:31      -36.724474         0.000001
BFGS:   26 15:10:31      -36.724474         0.000000
BFGS:   27 15:10:31      -36.724474         0.000000
Minimization converged after 27 steps.
Maximum force component: 1.217252052799707e-09 eV/Angstrom
Maximum stress component: 5.913500315124029e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[5.64939450e-33 6.16297582e-33 0.00000000e+00]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]
 [1.88313155e-33 7.19013846e-33 8.04407054e-01]
 [9.07326991e-33 6.84775092e-33 1.95592946e-01]
 [6.66666667e-01 3.33333333e-01 1.37740387e-01]
 [6.66666667e-01 3.33333333e-01 5.28926279e-01]
 [3.33333333e-01 6.66666667e-01 4.71073721e-01]
 [3.33333333e-01 6.66666667e-01 8.62259613e-01]]
cellpar =  Cell([[3.6062157251242546, 5.178254255736986e-17, -2.439131372815716e-36], [-1.8031078625621273, 3.1230744294845234, -3.775764804328763e-36], [-1.0893861323583016e-35, -2.389070680721318e-35, 16.290570986220786]])
forces =  [[ 3.45722538e-32 -8.55441431e-32 -5.35458107e-31]
 [ 1.97555736e-32 -3.42176572e-32 -5.35458107e-31]
 [ 3.95111472e-32 -6.84353145e-32 -5.35458107e-31]
 [-1.58044589e-31  1.36870629e-31  1.21725205e-09]
 [ 7.90222945e-32 -1.02652972e-31 -1.21725205e-09]
 [-1.13594548e-31  2.56632429e-32  1.21725205e-09]
 [ 5.92667209e-32 -1.02652972e-31 -1.21725205e-09]
 [-1.58044589e-31  1.36870629e-31  1.21725205e-09]
 [ 3.95111472e-32 -6.84353145e-32 -1.21725205e-09]]
stress =  [-5.91350032e-11 -5.91350032e-11  4.67178532e-11 -4.63007212e-33
 -8.95202250e-33  6.45445638e-27]
energy per atom =  -3.9965109712582154
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0