element(s):
['H', 'Zr']
AFLOW prototype label:
A2B_tI6_139_d_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:
['3.5337', '1.2548603']
model name:
MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'Zr']
representative atom coordinates =  [[0.   0.5  0.25]
 [0.   0.   0.  ]]
spacegroup =  139
cell =  [[3.5337, 0, 0], [0, 3.5337, 0], [0, 0, 4.4343]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:11:27      -14.162550       10.6015
BFGS:    1 18:11:27      -14.987318       14.7725
BFGS:    2 18:11:27      -16.156263       19.3721
BFGS:    3 18:11:27      -17.687094       23.3928
BFGS:    4 18:11:27      -19.514210       25.5289
BFGS:    5 18:11:27      -21.492501       24.4801
BFGS:    6 18:11:27      -23.471762       18.9615
BFGS:    7 18:11:27      -24.999431        8.9432
BFGS:    8 18:11:27      -25.537186        1.9551
BFGS:    9 18:11:27      -25.623656        1.0149
BFGS:   10 18:11:27      -25.676164        0.5583
BFGS:   11 18:11:27      -25.725800        0.3762
BFGS:   12 18:11:27      -25.758944        0.2770
BFGS:   13 18:11:27      -25.767887        0.4725
BFGS:   14 18:11:27      -25.769591        0.3700
BFGS:   15 18:11:27      -25.770721        0.3357
BFGS:   16 18:11:27      -25.778873        0.0980
BFGS:   17 18:11:27      -25.780029        0.0282
BFGS:   18 18:11:27      -25.780122        0.0123
BFGS:   19 18:11:27      -25.780162        0.0102
BFGS:   20 18:11:27      -25.780197        0.0045
BFGS:   21 18:11:27      -25.780204        0.0009
BFGS:   22 18:11:27      -25.780205        0.0002
BFGS:   23 18:11:27      -25.780205        0.0001
BFGS:   24 18:11:27      -25.780205        0.0000
BFGS:   25 18:11:27      -25.780205        0.0000
BFGS:   26 18:11:27      -25.780205        0.0000
BFGS:   27 18:11:27      -25.780205        0.0000
Minimization converged after 27 steps.
Maximum force component: 2.4279428349351487e-31 eV/Angstrom
Maximum stress component: 9.954149602296538e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H', 'Zr', 'Zr']
basis =  [[1.76349228e-33 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 6.28362920e-17 7.50000000e-01]
 [9.08979511e-68 6.28362920e-17 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.2645014367779024, 3.0625236798860223e-35, -1.697502297990793e-35], [2.1561531153168314e-35, 3.2645014367779024, -3.1206777118585044e-17], [9.053806893151769e-33, -4.242816111387566e-17, 4.634779395049969]])
forces =  [[-4.74286340e-64  2.22261171e-48 -2.42794283e-31]
 [-4.74286340e-64  2.22261171e-48 -2.42794283e-31]
 [ 1.95294375e-64 -9.15193059e-49  9.99741167e-32]
 [-3.13865961e-64  1.47084599e-48 -1.60672688e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-2.03091060e-10 -2.03091060e-10 -9.95414960e-10 -5.90432388e-25
 -3.52277245e-42 -2.05703217e-57]
energy per atom =  -4.296700805652223
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0