element(s):
['Al', 'Cu']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1367', '1.2167912', '0.6472319', '0.1573935']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Cu']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.3527681 ]
 [0.33333333 0.66666667 0.8426065 ]]
spacegroup =  164
cell =  [[4.1367, 0, 0], [-2.06835, 3.5824872878351, 0], [0, 0, 5.0335]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:35:15      -17.267516         0.713563
BFGS:    1 16:35:15      -17.283447         0.664469
BFGS:    2 16:35:15      -17.349044         0.427330
BFGS:    3 16:35:15      -17.393836         0.317505
BFGS:    4 16:35:15      -17.419195         0.335574
BFGS:    5 16:35:15      -17.427976         0.289978
BFGS:    6 16:35:15      -17.433211         0.210759
BFGS:    7 16:35:15      -17.440192         0.101287
BFGS:    8 16:35:15      -17.441879         0.071027
BFGS:    9 16:35:15      -17.442481         0.067897
BFGS:   10 16:35:15      -17.443023         0.068105
BFGS:   11 16:35:15      -17.444263         0.063293
BFGS:   12 16:35:15      -17.445405         0.046495
BFGS:   13 16:35:15      -17.446060         0.032271
BFGS:   14 16:35:16      -17.446215         0.025121
BFGS:   15 16:35:16      -17.446238         0.023050
BFGS:   16 16:35:16      -17.446280         0.017776
BFGS:   17 16:35:16      -17.446325         0.011154
BFGS:   18 16:35:16      -17.446361         0.006000
BFGS:   19 16:35:16      -17.446370         0.001346
BFGS:   20 16:35:16      -17.446371         0.000253
BFGS:   21 16:35:16      -17.446371         0.000023
BFGS:   22 16:35:16      -17.446371         0.000001
BFGS:   23 16:35:16      -17.446371         0.000000
BFGS:   24 16:35:16      -17.446371         0.000000
BFGS:   25 16:35:16      -17.446371         0.000000
Minimization converged after 25 steps.
Maximum force component: 3.103144264118841e-09 eV/Angstrom
Maximum stress component: 8.121075956663503e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Cu', 'Cu']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.33639106]
 [0.66666667 0.33333333 0.66360894]
 [0.33333333 0.66666667 0.80482347]
 [0.66666667 0.33333333 0.19517653]]
cellpar =  Cell([[4.080752170152726, 3.502823512652496e-18, -2.921637541219244e-37], [-2.040376085076363, 3.534035045900738, 3.3151657600468402e-37], [-8.295118155179279e-37, 1.6545282286455277e-36, 5.199372300600206]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.01196616e-31 -1.16160920e-31  3.10314426e-09]
 [-2.01196616e-31  1.16160920e-31 -3.10314426e-09]
 [-8.38319232e-33 -1.45201150e-32 -8.03022988e-10]
 [-8.38319232e-33 -4.35603451e-32  8.03022988e-10]]
stress =  [-1.19789266e-11 -1.19789266e-11 -8.12107596e-11 -1.72712118e-46
 -7.03512991e-47  2.44521121e-28]
energy per atom =  -3.4892742499452325
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0