element(s):
['Si']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6864', '1.708383']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:10:01       -4.406461         3.059103
BFGS:    1 14:10:01       -7.486698        27.162418
BFGS:    2 14:10:02       -7.736863       116.363394
BFGS:    3 14:10:02       -8.176137         4.401260
BFGS:    4 14:10:02       -8.282055         5.768387
BFGS:    5 14:10:02       -8.346064         4.689996
BFGS:    6 14:10:02       -8.348513         4.812035
BFGS:    7 14:10:02       -8.350182         4.853113
BFGS:    8 14:10:02       -8.354016         5.040396
BFGS:    9 14:10:02       -8.361372         5.138681
BFGS:   10 14:10:02       -8.422752         5.498618
BFGS:   11 14:10:02       -8.543823         5.602322
BFGS:   12 14:10:02       -8.764373         4.491646
BFGS:   13 14:10:02       -8.869018         2.060866
BFGS:   14 14:10:02       -8.895325         1.164307
BFGS:   15 14:10:02       -8.876814         3.418787
BFGS:   16 14:10:02       -8.897457         0.129130
BFGS:   17 14:10:02       -8.897523         0.025963
BFGS:   18 14:10:02       -8.897546         0.002081
BFGS:   19 14:10:02       -8.897546         0.000021
BFGS:   20 14:10:02       -8.897546         0.000000
BFGS:   21 14:10:02       -8.897546         0.000000
Minimization converged after 21 steps.
Maximum force component: 3.4320566521285464e-30 eV/Angstrom
Maximum stress component: 1.6136683032475356e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.9004324500586933, 6.169103648271814e-17, -3.986620653351787e-34], [-1.4502162250293467, 2.511848183711569, -9.574399172477823e-34], [-7.539592700586472e-34, 4.51854399090552e-33, 4.65088080678918]])
forces =  [[ 3.43205665e-30 -6.60499611e-31  7.64353759e-32]
 [-1.48960792e-30 -1.38292106e-30 -7.64353759e-32]]
stress =  [-1.28074734e-11 -1.28074734e-11 -1.61366830e-11 -3.86868432e-33
 -1.15740362e-32  4.47842750e-27]
energy per atom =  -4.3780380822006695
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0