element(s):
['O', 'Zn']
AFLOW prototype label:
AB_hP4_194_c_a
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:
['2.9361', '1.7175505']
model name:
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Zn']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.         0.         0.        ]]
spacegroup =  194
cell =  [[2.9361, 0, 0], [-1.46805, 2.5427371880515, 0], [0, 0, 5.0429]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:46:10      -14.312952         2.981295
BFGS:    1 11:46:10      -14.460759         2.351647
BFGS:    2 11:46:10      -14.580336         1.660101
BFGS:    3 11:46:10      -14.652357         1.028658
BFGS:    4 11:46:10      -14.685993         0.446822
BFGS:    5 11:46:10      -14.693284         0.288987
BFGS:    6 11:46:10      -14.696658         0.280214
BFGS:    7 11:46:10      -14.702976         0.165263
BFGS:    8 11:46:10      -14.705363         0.074785
BFGS:    9 11:46:10      -14.705978         0.017507
BFGS:   10 11:46:10      -14.706041         0.001070
BFGS:   11 11:46:10      -14.706042         0.000060
BFGS:   12 11:46:10      -14.706042         0.000001
BFGS:   13 11:46:10      -14.706042         0.000000
BFGS:   14 11:46:10      -14.706042         0.000000
Minimization converged after 14 steps.
Maximum force component: 6.368599135624238e-26 eV/Angstrom
Maximum stress component: 2.0465836969916981e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'Zn', 'Zn']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [9.99999997e-01 3.33333338e-09 0.00000000e+00]
 [9.99999997e-01 3.33333338e-09 5.00000000e-01]]
cellpar =  Cell([[2.956478949055316, 9.520923538649467e-18, 1.5250984093150423e-37], [-1.478239474527658, 2.560385875635822, -3.288467097464589e-37], [-2.5293042732466e-37, 5.404822613831697e-36, 5.367134930454379]])
forces =  [[-2.54743965e-26  2.20614746e-26  1.15614322e-26]
 [ 6.36859914e-26 -4.41229491e-26 -1.15614322e-26]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.52836331e-10 -1.52836331e-10 -2.04658370e-10  1.88105906e-27
  1.08602996e-27  3.36540951e-26]
energy per atom =  -3.6221778879485678
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0