element(s):
['Al', 'Ni']
AFLOW prototype label:
A4B3_cI112_230_af_g
Parameter names:
['a', 'x2', 'y3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['11.3441', '0.74197065', '0.3690198']
model name:
MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.74197065 0. 0.25 ]
[0.125 0.3690198 0.8809802 ]]
spacegroup = 230
cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]]
=========================================
Step Time Energy fmax
BFGS: 0 01:34:05 -480.766681 0.939422
BFGS: 1 01:34:05 -481.532658 0.797509
BFGS: 2 01:34:06 -483.731175 0.530935
BFGS: 3 01:34:06 -484.708995 0.410405
BFGS: 4 01:34:07 -484.883121 0.314178
BFGS: 5 01:34:08 -485.159970 0.287896
BFGS: 6 01:34:08 -485.172854 0.280182
BFGS: 7 01:34:09 -485.178713 0.274882
BFGS: 8 01:34:09 -485.190451 0.265067
BFGS: 9 01:34:10 -485.216916 0.244916
BFGS: 10 01:34:10 -485.243901 0.227264
BFGS: 11 01:34:11 -485.272465 0.210878
BFGS: 12 01:34:11 -485.302026 0.195282
BFGS: 13 01:34:12 -485.331903 0.180247
BFGS: 14 01:34:12 -485.361461 0.165643
BFGS: 15 01:34:13 -485.390142 0.151382
BFGS: 16 01:34:13 -485.417476 0.137402
BFGS: 17 01:34:14 -485.443083 0.126435
BFGS: 18 01:34:14 -485.466670 0.115436
BFGS: 19 01:34:15 -485.488016 0.103582
BFGS: 20 01:34:15 -485.506961 0.091094
BFGS: 21 01:34:16 -485.523389 0.078135
BFGS: 22 01:34:17 -485.537220 0.064820
BFGS: 23 01:34:17 -485.548396 0.051231
BFGS: 24 01:34:18 -485.556879 0.037419
BFGS: 25 01:34:18 -485.562639 0.023404
BFGS: 26 01:34:19 -485.565652 0.009153
BFGS: 27 01:34:19 -485.566131 0.000595
BFGS: 28 01:34:20 -485.566131 0.000358
BFGS: 29 01:34:20 -485.566131 0.000015
BFGS: 30 01:34:21 -485.566131 0.000002
BFGS: 31 01:34:21 -485.566131 0.000000
BFGS: 32 01:34:22 -485.566131 0.000000
Minimization converged after 32 steps.
Maximum force component: 3.5940236270469278e-09 eV/Angstrom
Maximum stress component: 1.0705471585657282e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.52387045e-01 9.39939679e-33 2.50000000e-01]
[7.47612955e-01 0.00000000e+00 7.50000000e-01]
[2.47612955e-01 5.00000000e-01 2.50000000e-01]
[2.52387045e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 7.52387045e-01 2.64949440e-33]
[7.50000000e-01 7.47612955e-01 1.38530707e-32]
[2.50000000e-01 2.47612955e-01 5.00000000e-01]
[7.50000000e-01 2.52387045e-01 5.00000000e-01]
[2.56242876e-34 2.50000000e-01 7.52387045e-01]
[0.00000000e+00 7.50000000e-01 7.47612955e-01]
[5.00000000e-01 2.50000000e-01 2.47612955e-01]
[5.00000000e-01 7.50000000e-01 2.52387045e-01]
[7.50000000e-01 2.38704509e-03 3.58312576e-33]
[7.50000000e-01 9.97612955e-01 5.00000000e-01]
[2.50000000e-01 4.97612955e-01 2.82612736e-33]
[2.50000000e-01 5.02387045e-01 5.00000000e-01]
[5.02387045e-01 5.00000000e-01 2.50000000e-01]
[4.97612955e-01 3.23827093e-33 2.50000000e-01]
[9.97612955e-01 5.00000000e-01 7.50000000e-01]
[2.38704509e-03 0.00000000e+00 7.50000000e-01]
[0.00000000e+00 2.50000000e-01 4.97612955e-01]
[5.00000000e-01 2.50000000e-01 5.02387045e-01]
[0.00000000e+00 7.50000000e-01 2.38704509e-03]
[5.00000000e-01 7.50000000e-01 9.97612955e-01]
[2.47612955e-01 0.00000000e+00 7.50000000e-01]
[2.52387045e-01 0.00000000e+00 2.50000000e-01]
[7.52387045e-01 5.00000000e-01 7.50000000e-01]
[7.47612955e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 2.47612955e-01 0.00000000e+00]
[2.50000000e-01 2.52387045e-01 0.00000000e+00]
[7.50000000e-01 7.52387045e-01 5.00000000e-01]
[2.50000000e-01 7.47612955e-01 5.00000000e-01]
[0.00000000e+00 7.50000000e-01 2.47612955e-01]
[0.00000000e+00 2.50000000e-01 2.52387045e-01]
[5.00000000e-01 7.50000000e-01 7.52387045e-01]
[5.00000000e-01 2.50000000e-01 7.47612955e-01]
[7.50000000e-01 4.97612955e-01 5.00000000e-01]
[7.50000000e-01 5.02387045e-01 0.00000000e+00]
[2.50000000e-01 2.38704509e-03 5.00000000e-01]
[2.50000000e-01 9.97612955e-01 2.02687636e-33]
[9.97612955e-01 0.00000000e+00 2.50000000e-01]
[2.38704509e-03 5.00000000e-01 2.50000000e-01]
[5.02387045e-01 6.47654186e-34 7.50000000e-01]
[4.97612955e-01 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 2.50000000e-01 2.38704509e-03]
[0.00000000e+00 2.50000000e-01 9.97612955e-01]
[5.00000000e-01 7.50000000e-01 4.97612955e-01]
[0.00000000e+00 7.50000000e-01 5.02387045e-01]
[1.25000000e-01 3.77168245e-01 8.72831755e-01]
[3.75000000e-01 6.22831755e-01 3.72831755e-01]
[8.75000000e-01 8.77168245e-01 6.27168245e-01]
[6.25000000e-01 1.22831755e-01 1.27168245e-01]
[8.72831755e-01 1.25000000e-01 3.77168245e-01]
[3.72831755e-01 3.75000000e-01 6.22831755e-01]
[6.27168245e-01 8.75000000e-01 8.77168245e-01]
[1.27168245e-01 6.25000000e-01 1.22831755e-01]
[3.77168245e-01 8.72831755e-01 1.25000000e-01]
[6.22831755e-01 3.72831755e-01 3.75000000e-01]
[8.77168245e-01 6.27168245e-01 8.75000000e-01]
[1.22831755e-01 1.27168245e-01 6.25000000e-01]
[1.27168245e-01 3.75000000e-01 3.77168245e-01]
[3.72831755e-01 6.25000000e-01 8.77168245e-01]
[6.27168245e-01 1.25000000e-01 6.22831755e-01]
[8.72831755e-01 8.75000000e-01 1.22831755e-01]
[8.75000000e-01 1.22831755e-01 8.72831755e-01]
[1.25000000e-01 6.22831755e-01 6.27168245e-01]
[6.25000000e-01 8.77168245e-01 3.72831755e-01]
[3.75000000e-01 3.77168245e-01 1.27168245e-01]
[6.22831755e-01 6.27168245e-01 1.25000000e-01]
[1.22831755e-01 8.72831755e-01 8.75000000e-01]
[3.77168245e-01 1.27168245e-01 3.75000000e-01]
[8.77168245e-01 3.72831755e-01 6.25000000e-01]
[8.75000000e-01 6.22831755e-01 1.27168245e-01]
[6.25000000e-01 3.77168245e-01 6.27168245e-01]
[1.25000000e-01 1.22831755e-01 3.72831755e-01]
[3.75000000e-01 8.77168245e-01 8.72831755e-01]
[1.27168245e-01 8.75000000e-01 6.22831755e-01]
[6.27168245e-01 6.25000000e-01 3.77168245e-01]
[3.72831755e-01 1.25000000e-01 1.22831755e-01]
[8.72831755e-01 3.75000000e-01 8.77168245e-01]
[6.22831755e-01 1.27168245e-01 8.75000000e-01]
[3.77168245e-01 6.27168245e-01 6.25000000e-01]
[1.22831755e-01 3.72831755e-01 1.25000000e-01]
[8.77168245e-01 8.72831755e-01 3.75000000e-01]
[3.75000000e-01 1.22831755e-01 6.27168245e-01]
[1.25000000e-01 8.77168245e-01 1.27168245e-01]
[6.25000000e-01 6.22831755e-01 8.72831755e-01]
[8.75000000e-01 3.77168245e-01 3.72831755e-01]
[6.27168245e-01 3.75000000e-01 1.22831755e-01]
[1.27168245e-01 1.25000000e-01 8.77168245e-01]
[8.72831755e-01 6.25000000e-01 6.22831755e-01]
[3.72831755e-01 8.75000000e-01 3.77168245e-01]
[1.22831755e-01 6.27168245e-01 3.75000000e-01]
[8.77168245e-01 1.27168245e-01 1.25000000e-01]
[6.22831755e-01 8.72831755e-01 6.25000000e-01]
[3.77168245e-01 3.72831755e-01 8.75000000e-01]]
cellpar = Cell([[11.448749105904147, -1.2140901444061755e-32, -3.511927344745166e-33], [-1.8912999684004425e-32, 11.448749105904147, -9.961076138126458e-19], [2.794484671647517e-33, -9.961076138126514e-19, 11.448749105904147]])
forces = [[-2.91053251e-31 9.40778186e-32 -8.18531619e-51]
[ 5.87986366e-32 2.35194546e-32 -9.40778186e-32]
[-8.23180913e-32 -1.76395910e-32 4.52749502e-31]
[ 4.70389093e-32 3.82191138e-31 -4.70389093e-32]
[ 2.35194546e-32 9.40778186e-32 -3.52791820e-32]
[-2.35194546e-31 -1.22779743e-50 1.41116728e-31]
[-3.29272365e-31 1.17597273e-31 -1.02316452e-50]
[ 1.88155637e-31 -2.35194546e-32 -1.17597273e-31]
[-1.88155637e-31 -1.29357001e-31 -7.05583639e-32]
[-1.17597273e-32 1.17597273e-32 -1.41116728e-31]
[-2.35194546e-32 5.87986366e-33 2.76353592e-31]
[ 1.41116728e-31 2.35194546e-32 -1.17597273e-32]
[ 1.00670028e-64 -4.70389093e-32 9.40778186e-32]
[ 1.41116728e-31 9.40778186e-32 -4.70389093e-32]
[ 1.88155637e-31 1.52876455e-31 -1.29357001e-31]
[-4.85902642e-65 -4.70389093e-32 -5.17428002e-31]
[-1.67923393e-09 7.05583639e-32 -7.05583639e-32]
[ 1.67923393e-09 -2.23434819e-31 -9.40778186e-32]
[ 1.67923393e-09 4.70389093e-32 -2.35194546e-32]
[-1.67923393e-09 -1.64636183e-31 1.41116728e-31]
[-4.70389093e-32 -1.67923393e-09 1.46377981e-28]
[-2.77404549e-42 1.67923393e-09 -1.46291253e-28]
[-4.70389093e-32 1.67923393e-09 -1.46408850e-28]
[ 1.17597273e-31 -1.67923393e-09 1.45909062e-28]
[ 5.87986366e-32 1.46103097e-28 -1.67923393e-09]
[-2.20494887e-31 -1.46208935e-28 1.67923393e-09]
[-1.29357001e-31 -1.46103097e-28 1.67923393e-09]
[-1.88155637e-31 1.46173656e-28 -1.67923393e-09]
[-1.17597273e-31 -1.67923393e-09 1.46091338e-28]
[-4.70389093e-32 1.67923393e-09 -1.46020779e-28]
[-9.40778186e-32 1.67923393e-09 -1.46214815e-28]
[-4.70389093e-32 -1.67923393e-09 1.46103097e-28]
[-1.67923393e-09 6.46785003e-32 -2.35194546e-31]
[ 1.67923393e-09 -2.35194546e-32 -7.05583639e-32]
[ 1.67923393e-09 -1.17597273e-32 -3.29272365e-31]
[-1.67923393e-09 -7.79081935e-32 -1.41116728e-31]
[-3.52791820e-32 -1.46197175e-28 1.67923393e-09]
[-9.40778186e-32 1.45820864e-28 -1.67923393e-09]
[ 2.35194546e-32 1.46150136e-28 -1.67923393e-09]
[ 1.17597273e-32 -1.46502928e-28 1.67923393e-09]
[ 1.67923393e-09 -1.17597273e-32 -4.70389093e-32]
[-1.67923393e-09 -1.17597273e-31 5.15108474e-43]
[-1.67923393e-09 8.08481253e-32 4.70389093e-32]
[ 1.67923393e-09 1.76395910e-32 -4.70389093e-32]
[-2.77404549e-42 1.67923393e-09 -1.46079578e-28]
[ 9.40778186e-32 -1.67923393e-09 1.45985500e-28]
[ 7.05583639e-32 -1.67923393e-09 1.46185415e-28]
[-9.40778186e-32 1.67923393e-09 -1.46095013e-28]
[ 1.05837546e-31 -1.46150136e-28 1.67923393e-09]
[ 1.69046080e-32 1.46150136e-28 -1.67923393e-09]
[-2.35194546e-32 1.46138377e-28 -1.67923393e-09]
[ 4.09878270e-43 -1.46103097e-28 1.67923393e-09]
[-4.70389093e-32 1.67923393e-09 -1.46044299e-28]
[ 2.35194546e-32 -1.67923393e-09 1.46067818e-28]
[ 4.70389093e-32 -1.67923393e-09 1.46097217e-28]
[-2.77404549e-42 1.67923393e-09 -1.46032539e-28]
[ 1.67923393e-09 7.05583639e-32 -7.05583639e-32]
[-1.67923393e-09 -3.52791820e-32 5.15108467e-43]
[-1.67923393e-09 1.78075469e-42 5.15108464e-43]
[ 1.67923393e-09 -4.11590456e-32 -4.70389093e-32]
[-2.35194546e-32 1.46103097e-28 -1.67923393e-09]
[ 5.87986366e-33 -1.46197175e-28 1.67923393e-09]
[-4.70389093e-32 -1.46144256e-28 1.67923393e-09]
[ 8.52580231e-32 1.46126617e-28 -1.67923393e-09]
[ 7.64382276e-32 3.59402363e-09 -3.59402363e-09]
[-7.52622549e-31 -3.59402363e-09 -3.59402363e-09]
[ 1.30532973e-30 3.59402363e-09 3.59402363e-09]
[-5.17428002e-31 -3.59402363e-09 3.59402363e-09]
[-3.59402363e-09 -3.12700913e-28 3.59402363e-09]
[-3.59402363e-09 3.13406497e-28 -3.59402363e-09]
[ 3.59402363e-09 -3.14723586e-28 3.59402363e-09]
[ 3.59402363e-09 3.13018426e-28 -3.59402363e-09]
[ 3.59402363e-09 -3.59402363e-09 3.12794991e-28]
[-3.59402363e-09 -3.59402363e-09 3.13618172e-28]
[ 3.59402363e-09 3.59402363e-09 -3.13829847e-28]
[-3.59402363e-09 3.59402363e-09 -3.12771471e-28]
[ 3.59402363e-09 -3.11348544e-28 3.59402363e-09]
[-3.59402363e-09 -3.12677394e-28 3.59402363e-09]
[ 3.59402363e-09 3.12889069e-28 -3.59402363e-09]
[-3.59402363e-09 3.12465719e-28 -3.59402363e-09]
[ 2.25786765e-30 -3.59402363e-09 -3.59402363e-09]
[-8.90799345e-31 -3.59402363e-09 3.59402363e-09]
[ 2.82233456e-31 3.59402363e-09 -3.59402363e-09]
[-1.41116728e-30 3.59402363e-09 3.59402363e-09]
[-3.59402363e-09 3.59402363e-09 -3.12747952e-28]
[-3.59402363e-09 -3.59402363e-09 3.12512757e-28]
[ 3.59402363e-09 3.59402363e-09 -3.12112927e-28]
[ 3.59402363e-09 -3.59402363e-09 3.12401040e-28]
[ 2.64593865e-31 -3.59402363e-09 3.59402363e-09]
[-5.05996972e-42 3.59402363e-09 3.59402363e-09]
[ 2.58714001e-31 -3.59402363e-09 -3.59402363e-09]
[ 3.76311274e-31 3.59402363e-09 -3.59402363e-09]
[ 3.59402363e-09 3.15382131e-28 -3.59402363e-09]
[ 3.59402363e-09 -3.12600955e-28 3.59402363e-09]
[-3.59402363e-09 3.13453536e-28 -3.59402363e-09]
[-3.59402363e-09 -3.11407343e-28 3.59402363e-09]
[-3.59402363e-09 3.59402363e-09 -3.14582469e-28]
[ 3.59402363e-09 3.59402363e-09 -3.12712673e-28]
[-3.59402363e-09 -3.59402363e-09 3.13265380e-28]
[ 3.59402363e-09 -3.59402363e-09 3.11524940e-28]
[ 4.70389093e-31 -3.59402363e-09 3.59402363e-09]
[-4.11590456e-31 3.59402363e-09 3.59402363e-09]
[-4.70389093e-32 -3.59402363e-09 -3.59402363e-09]
[-1.55228401e-30 3.59402363e-09 -3.59402363e-09]
[ 3.59402363e-09 3.12195245e-28 -3.59402363e-09]
[ 3.59402363e-09 -3.12512757e-28 3.59402363e-09]
[-3.59402363e-09 3.12600955e-28 -3.59402363e-09]
[-3.59402363e-09 -3.13077224e-28 3.59402363e-09]
[-3.59402363e-09 3.59402363e-09 -3.13847487e-28]
[ 3.59402363e-09 3.59402363e-09 -3.12136446e-28]
[-3.59402363e-09 -3.59402363e-09 3.12900828e-28]
[ 3.59402363e-09 -3.59402363e-09 3.14112080e-28]]
stress = [-1.07054716e-10 -1.07054716e-10 -1.07054716e-10 1.69370945e-27
-1.41057325e-34 1.41004621e-51]
energy per atom = -4.3354118861332305
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0