element(s):
['Mo', 'Ni']
AFLOW prototype label:
AB3_oP8_59_a_be
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2292', '1.1758725', '1.0490164', '0.34633079', '0.33257991', '0.99816406', '0.84070552']
model name:
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Mo', 'Ni', 'Ni']
representative atom coordinates = [[0. 0. 0.34633079]
[0. 0.5 0.33257991]
[0. 0.74816406 0.84070552]]
spacegroup = 59
cell = [[4.2292, 0, 0], [0, 4.973, 0], [0, 0, 4.4365]]
=========================================
Step Time Energy fmax
BFGS: 0 15:50:48 -57.078655 0.764025
BFGS: 1 15:50:48 -57.094736 0.706070
BFGS: 2 15:50:48 -57.147189 0.449424
BFGS: 3 15:50:48 -57.168686 0.205564
BFGS: 4 15:50:48 -57.170489 0.135807
BFGS: 5 15:50:48 -57.171620 0.119867
BFGS: 6 15:50:48 -57.174578 0.146058
BFGS: 7 15:50:48 -57.176710 0.126897
BFGS: 8 15:50:48 -57.178177 0.080239
BFGS: 9 15:50:48 -57.179088 0.078740
BFGS: 10 15:50:48 -57.179998 0.060038
BFGS: 11 15:50:48 -57.180614 0.032301
BFGS: 12 15:50:48 -57.180846 0.023433
BFGS: 13 15:50:48 -57.180898 0.015834
BFGS: 14 15:50:48 -57.180921 0.016680
BFGS: 15 15:50:48 -57.180944 0.015930
BFGS: 16 15:50:48 -57.180963 0.011760
BFGS: 17 15:50:48 -57.180981 0.010541
BFGS: 18 15:50:48 -57.180999 0.009980
BFGS: 19 15:50:48 -57.181014 0.007202
BFGS: 20 15:50:48 -57.181021 0.004087
BFGS: 21 15:50:48 -57.181024 0.004499
BFGS: 22 15:50:48 -57.181025 0.003436
BFGS: 23 15:50:48 -57.181026 0.001776
BFGS: 24 15:50:48 -57.181026 0.001029
BFGS: 25 15:50:48 -57.181026 0.000749
BFGS: 26 15:50:48 -57.181027 0.000655
BFGS: 27 15:50:48 -57.181027 0.000451
BFGS: 28 15:50:48 -57.181027 0.000223
BFGS: 29 15:50:48 -57.181027 0.000087
BFGS: 30 15:50:48 -57.181027 0.000014
BFGS: 31 15:50:48 -57.181027 0.000001
BFGS: 32 15:50:48 -57.181027 0.000000
BFGS: 33 15:50:48 -57.181027 0.000000
Minimization converged after 33 steps.
Maximum force component: 7.360981211446469e-09 eV/Angstrom
Maximum stress component: 4.676323225795632e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mo', 'Mo', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 3.39043440e-01]
[5.00000000e-01 5.00000000e-01 6.60956560e-01]
[0.00000000e+00 5.00000000e-01 3.30954854e-01]
[5.00000000e-01 0.00000000e+00 6.69045146e-01]
[1.89331875e-33 7.50344522e-01 8.35743708e-01]
[0.00000000e+00 2.49655478e-01 8.35743708e-01]
[5.00000000e-01 2.50344522e-01 1.64256292e-01]
[5.00000000e-01 7.49655478e-01 1.64256292e-01]]
cellpar = Cell([4.240130863042235, 5.103084944468027, 4.455239387147627])
forces = [[ 0.00000000e+00 0.00000000e+00 5.84393388e-09]
[ 0.00000000e+00 0.00000000e+00 -5.84393388e-09]
[ 0.00000000e+00 0.00000000e+00 6.07636580e-09]
[ 0.00000000e+00 0.00000000e+00 -6.07636580e-09]
[-1.30659120e-32 -1.62591516e-09 -7.36098121e-09]
[ 0.00000000e+00 1.62591516e-09 -7.36098121e-09]
[ 0.00000000e+00 -1.62591516e-09 7.36098121e-09]
[ 0.00000000e+00 1.62591516e-09 7.36098121e-09]]
stress = [1.77685607e-11 1.34974777e-10 4.67632323e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -3.017825858968604
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0