element(s):
['Ni', 'Zr']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.3053', '3.001543', '1.2247602', '0.41796063', '0.13948881']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Zr']
representative atom coordinates =  [[0.         0.41796063 0.25      ]
 [0.         0.13948881 0.25      ]]
spacegroup =  63
cell =  [[3.3053, 0, 0], [0, 9.921, 0], [0, 0, 4.0482]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:44:31      -47.532513         0.753008
BFGS:    1 15:44:31      -47.571078         0.652436
BFGS:    2 15:44:31      -47.695684         0.417152
BFGS:    3 15:44:31      -47.737418         0.516826
BFGS:    4 15:44:31      -47.757981         0.482604
BFGS:    5 15:44:31      -47.816588         0.254270
BFGS:    6 15:44:31      -47.826950         0.185866
BFGS:    7 15:44:31      -47.828215         0.187878
BFGS:    8 15:44:31      -47.835879         0.191951
BFGS:    9 15:44:31      -47.847055         0.185602
BFGS:   10 15:44:31      -47.857454         0.209348
BFGS:   11 15:44:31      -47.867727         0.209777
BFGS:   12 15:44:31      -47.877523         0.192828
BFGS:   13 15:44:31      -47.886308         0.160234
BFGS:   14 15:44:31      -47.893453         0.148618
BFGS:   15 15:44:31      -47.898153         0.138732
BFGS:   16 15:44:31      -47.899545         0.142154
BFGS:   17 15:44:32      -47.900441         0.142932
BFGS:   18 15:44:32      -47.902661         0.135988
BFGS:   19 15:44:32      -47.905597         0.115100
BFGS:   20 15:44:32      -47.910164         0.105278
BFGS:   21 15:44:32      -47.913339         0.055556
BFGS:   22 15:44:32      -47.914315         0.012727
BFGS:   23 15:44:32      -47.914385         0.007279
BFGS:   24 15:44:32      -47.914389         0.006375
BFGS:   25 15:44:32      -47.914393         0.005342
BFGS:   26 15:44:32      -47.914399         0.004013
BFGS:   27 15:44:32      -47.914402         0.001614
BFGS:   28 15:44:32      -47.914403         0.000355
BFGS:   29 15:44:32      -47.914403         0.000062
BFGS:   30 15:44:32      -47.914403         0.000004
BFGS:   31 15:44:32      -47.914403         0.000000
BFGS:   32 15:44:32      -47.914403         0.000000
Minimization converged after 32 steps.
Maximum force component: 2.835188237116182e-09 eV/Angstrom
Maximum stress component: 1.518412842968318e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[7.05296610e-38 4.27032358e-01 2.50000000e-01]
 [0.00000000e+00 5.72967642e-01 7.50000000e-01]
 [5.00000000e-01 9.27032358e-01 2.50000000e-01]
 [5.00000000e-01 7.29676425e-02 7.50000000e-01]
 [0.00000000e+00 1.55277066e-01 2.50000000e-01]
 [0.00000000e+00 8.44722934e-01 7.50000000e-01]
 [5.00000000e-01 6.55277066e-01 2.50000000e-01]
 [5.00000000e-01 3.44722934e-01 7.50000000e-01]]
cellpar =  Cell([[3.0600591270142106, 1.5390992492667283e-36, 0.0], [1.805603956761078e-35, 9.890896921681193, 0.0], [0.0, 0.0, 4.186977442129465]])
forces =  [[ 1.88590704e-32  1.75226328e-09 -2.06433926e-31]
 [-1.88590704e-32 -1.75226328e-09  2.06433926e-31]
 [ 1.88590704e-32  1.75226328e-09  0.00000000e+00]
 [-3.77181408e-32 -1.75226328e-09  0.00000000e+00]
 [-5.17569553e-45 -2.83518824e-09  2.06433926e-31]
 [ 5.17569553e-45  2.83518824e-09  2.06433926e-31]
 [-5.17569553e-45 -2.83518824e-09 -3.09650889e-31]
 [ 5.17569553e-45  2.83518824e-09  4.12867852e-31]]
stress =  [ 1.72518456e-11 -7.20635085e-11  1.51841284e-10  0.00000000e+00
  0.00000000e+00 -2.03622127e-34]
energy per atom =  -5.989300390867366
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0