element(s):
['Al', 'Mn', 'Pd']
AFLOW prototype label:
ABC2_cF16_225_a_b_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2316']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Mn', 'Pd']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.25 0.25 0.25]]
spacegroup = 225
cell = [[6.2316, 0, 0], [0, 6.2316, 0], [0, 0, 6.2316]]
=========================================
Step Time Energy fmax
BFGS: 0 18:51:31 -159.935599 8.679027
BFGS: 1 18:51:31 -161.218286 8.419360
BFGS: 2 18:51:31 -162.460134 8.134243
BFGS: 3 18:51:31 -163.657747 7.840975
BFGS: 4 18:51:31 -164.808731 7.500547
BFGS: 5 18:51:31 -165.906389 7.129660
BFGS: 6 18:51:31 -166.946013 6.726443
BFGS: 7 18:51:31 -167.922777 6.297024
BFGS: 8 18:51:32 -168.832268 5.823278
BFGS: 9 18:51:32 -169.667830 5.310916
BFGS: 10 18:51:32 -170.424022 4.768627
BFGS: 11 18:51:32 -171.095137 4.172114
BFGS: 12 18:51:33 -171.673353 3.529538
BFGS: 13 18:51:33 -172.151556 2.838118
BFGS: 14 18:51:33 -172.524159 2.111959
BFGS: 15 18:51:33 -172.781830 1.314244
BFGS: 16 18:51:33 -172.915523 0.458338
BFGS: 17 18:51:33 -172.933042 0.025129
BFGS: 18 18:51:34 -172.933093 0.000445
BFGS: 19 18:51:34 -172.933093 0.000000
BFGS: 20 18:51:34 -172.933093 0.000000
Minimization converged after 20 steps.
Maximum force component: 2.881134743572299e-29 eV/Angstrom
Maximum stress component: 5.1566220179687e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[4.63088571e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 6.51739224e-35 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[4.63088571e-49 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-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]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar = Cell([[5.910124398730244, -7.12668808138041e-34, 2.3409094950081313e-33], [2.043728706051935e-32, 5.910124398730244, -3.657611750170419e-18], [-7.192029491257572e-34, -3.657611750170413e-18, 5.910124398730244]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 4.23961029e-63 8.74174891e-31 -9.99837531e-30]
[ 3.15674266e-30 9.06349383e-30 -7.17551889e-30]
[-1.09271861e-30 -1.65121924e-30 2.61281162e-29]
[ 9.71305434e-31 1.08907622e-29 1.05872292e-29]
[-7.57618239e-30 -1.41810593e-29 1.17527958e-29]
[ 1.91225757e-30 3.76987922e-30 8.83887945e-30]
[ 4.85652717e-31 3.99449360e-30 -2.88113474e-29]
[-6.66558354e-30 -1.02958376e-29 -1.24144976e-29]]
stress = [-5.15662202e-13 -5.15662202e-13 -5.15662202e-13 -1.53440399e-29
1.17626713e-34 4.18546051e-51]
energy per atom = -10.808318336491055
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0