element(s):
['Ca', 'Si']
AFLOW prototype label:
AB2_hP3_164_a_d
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:
['3.8998', '1.2589876', '0.58530267']
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.        ]
 [0.33333333 0.66666667 0.58530267]]
spacegroup =  164
cell =  [[3.8998, 0, 0], [-1.9499, 3.3773258696786, 0], [0, 0, 4.9098]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:29:21      -11.590489         2.905764
BFGS:    1 13:29:21      -11.832824         2.583316
BFGS:    2 13:29:21      -12.065049         1.685148
BFGS:    3 13:29:21      -12.146782         0.700409
BFGS:    4 13:29:21      -12.155746         0.505097
BFGS:    5 13:29:21      -12.172679         0.331459
BFGS:    6 13:29:21      -12.187323         0.309146
BFGS:    7 13:29:22      -12.175322         0.458201
BFGS:    8 13:29:22      -12.184092         0.625186
BFGS:    9 13:29:22      -12.187375         0.584745
BFGS:   10 13:29:22      -12.212062         0.636759
BFGS:   11 13:29:22      -12.225294         0.645856
BFGS:   12 13:29:22      -12.244090         0.470845
BFGS:   13 13:29:22      -12.254658         0.134680
BFGS:   14 13:29:23      -12.255429         0.019529
BFGS:   15 13:29:23      -12.255448         0.000692
BFGS:   16 13:29:23      -12.255447         0.000043
BFGS:   17 13:29:23      -12.255447         0.000015
BFGS:   18 13:29:23      -12.255447         0.000000
BFGS:   19 13:29:23      -12.255447         0.000000
Minimization converged after 19 steps.
Maximum force component: 1.541990476001365e-09 eV/Angstrom
Maximum stress component: 2.1941624987381773e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Si', 'Si']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.58553061]
 [0.66666667 0.33333333 0.41446939]]
cellpar =  Cell([[3.6146412165402513, 1.1856103401290455e-17, 7.421354429811809e-36], [-1.8073206082701256, 3.1303711190901464, 1.5397770646175815e-35], [-1.36449831236113e-34, 1.084297479560752e-34, 5.361354160821322]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.92446262e-44 -3.11857105e-44 -1.54199048e-09]
 [-3.92446262e-44  3.11857105e-44  1.54199048e-09]]
stress =  [1.54226155e-10 1.54226155e-10 2.19416250e-10 8.18194211e-44
 3.33622034e-44 3.78517803e-26]
energy per atom =  -4.001162968684068
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0