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 17:12:57      -14.162550        10.601528
BFGS:    1 17:12:57      -14.987318        14.772507
BFGS:    2 17:12:57      -16.156263        19.372064
BFGS:    3 17:12:57      -17.687094        23.392805
BFGS:    4 17:12:57      -19.514210        25.528885
BFGS:    5 17:12:57      -21.492501        24.480086
BFGS:    6 17:12:57      -23.471762        18.961538
BFGS:    7 17:12:57      -24.999431         8.943211
BFGS:    8 17:12:57      -25.537186         1.955107
BFGS:    9 17:12:57      -25.623656         1.014923
BFGS:   10 17:12:57      -25.676164         0.558285
BFGS:   11 17:12:57      -25.725800         0.376198
BFGS:   12 17:12:57      -25.758944         0.277035
BFGS:   13 17:12:57      -25.767887         0.472480
BFGS:   14 17:12:57      -25.769591         0.370014
BFGS:   15 17:12:57      -25.770721         0.335730
BFGS:   16 17:12:57      -25.778873         0.097981
BFGS:   17 17:12:58      -25.780029         0.028155
BFGS:   18 17:12:58      -25.780122         0.012338
BFGS:   19 17:12:58      -25.780162         0.010165
BFGS:   20 17:12:58      -25.780197         0.004544
BFGS:   21 17:12:58      -25.780204         0.000948
BFGS:   22 17:12:58      -25.780205         0.000194
BFGS:   23 17:12:58      -25.780205         0.000093
BFGS:   24 17:12:58      -25.780205         0.000018
BFGS:   25 17:12:58      -25.780205         0.000003
BFGS:   26 17:12:58      -25.780205         0.000000
BFGS:   27 17:12:58      -25.780205         0.000000
Minimization converged after 27 steps.
Maximum force component: 6.783957921142329e-32 eV/Angstrom
Maximum stress component: 9.954140566353424e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H', 'Zr', 'Zr']
basis =  [[1.12513857e-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]
 [0.00000000e+00 6.28362920e-17 7.38144912e-50]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.2645014367779033, 5.455669062981211e-36, -4.983273941054501e-32], [1.1599298482300445e-36, 3.2645014367779037, -2.0420535852222426e-17], [2.386251659511102e-33, -2.8042586367790207e-17, 4.6347793950499705]])
forces =  [[ 4.02380869e-32  4.02380869e-32  4.28460500e-32]
 [-6.03571303e-32 -4.02380869e-32 -5.71280667e-32]
 [-4.02380869e-32 -4.02380869e-32 -7.14100834e-33]
 [ 6.03571303e-32  4.02380869e-32 -6.78395792e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-2.03090286e-10 -2.03090286e-10 -9.95414057e-10 -2.99177021e-25
 -8.14656503e-34 -2.18854484e-49]
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