element(s):
['Fe', 'Nb']
AFLOW prototype label:
AB2_cF24_227_a_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.651']
model name:
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Nb']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625]]
spacegroup = 227
cell = [[7.651, 0, 0], [0, 7.651, 0], [0, 0, 7.651]]
=========================================
Step Time Energy fmax
BFGS: 0 14:03:23 -118.612204 3.332219
BFGS: 1 14:03:24 -119.086815 3.314416
BFGS: 2 14:03:24 -119.582521 3.294854
BFGS: 3 14:03:24 -120.075226 3.274388
BFGS: 4 14:03:25 -120.564791 3.252996
BFGS: 5 14:03:25 -121.051077 3.230659
BFGS: 6 14:03:25 -121.533940 3.207354
BFGS: 7 14:03:26 -122.013234 3.183060
BFGS: 8 14:03:26 -122.488808 3.157754
BFGS: 9 14:03:26 -122.960509 3.131414
BFGS: 10 14:03:27 -123.428179 3.104016
BFGS: 11 14:03:27 -123.891659 3.075537
BFGS: 12 14:03:27 -124.350785 3.045952
BFGS: 13 14:03:28 -124.805389 3.015238
BFGS: 14 14:03:28 -125.255299 2.983369
BFGS: 15 14:03:28 -125.700340 2.950319
BFGS: 16 14:03:29 -126.140334 2.916063
BFGS: 17 14:03:29 -126.575098 2.880574
BFGS: 18 14:03:30 -127.004443 2.843826
BFGS: 19 14:03:30 -127.428181 2.805790
BFGS: 20 14:03:30 -127.846115 2.766439
BFGS: 21 14:03:30 -128.258045 2.725744
BFGS: 22 14:03:31 -128.663769 2.683676
BFGS: 23 14:03:31 -129.063078 2.640206
BFGS: 24 14:03:31 -129.455759 2.595303
BFGS: 25 14:03:32 -129.841596 2.548937
BFGS: 26 14:03:32 -130.220366 2.501076
BFGS: 27 14:03:32 -130.591842 2.451688
BFGS: 28 14:03:33 -130.955794 2.400741
BFGS: 29 14:03:33 -131.311985 2.348202
BFGS: 30 14:03:34 -131.660174 2.294037
BFGS: 31 14:03:34 -132.000113 2.238212
BFGS: 32 14:03:34 -132.331552 2.180692
BFGS: 33 14:03:35 -132.654234 2.121440
BFGS: 34 14:03:35 -132.967896 2.060421
BFGS: 35 14:03:36 -133.272270 1.997598
BFGS: 36 14:03:36 -133.567083 1.932934
BFGS: 37 14:03:37 -133.852057 1.866392
BFGS: 38 14:03:37 -134.126905 1.797929
BFGS: 39 14:03:38 -134.391337 1.727505
BFGS: 40 14:03:38 -134.645057 1.655080
BFGS: 41 14:03:39 -134.887759 1.580615
BFGS: 42 14:03:39 -135.119137 1.504067
BFGS: 43 14:03:39 -135.338873 1.425393
BFGS: 44 14:03:40 -135.546646 1.344550
BFGS: 45 14:03:41 -135.742127 1.261493
BFGS: 46 14:03:41 -135.924981 1.176178
BFGS: 47 14:03:42 -136.094866 1.088558
BFGS: 48 14:03:42 -136.251431 0.998585
BFGS: 49 14:03:42 -136.394321 0.906213
BFGS: 50 14:03:43 -136.523173 0.811393
BFGS: 51 14:03:43 -136.637614 0.714076
BFGS: 52 14:03:44 -136.737268 0.614210
BFGS: 53 14:03:44 -136.821747 0.511745
BFGS: 54 14:03:44 -136.890659 0.406628
BFGS: 55 14:03:45 -136.943601 0.298807
BFGS: 56 14:03:45 -136.980163 0.188227
BFGS: 57 14:03:46 -136.999928 0.074833
BFGS: 58 14:03:46 -137.003565 0.001568
BFGS: 59 14:03:46 -137.003566 0.000013
BFGS: 60 14:03:46 -137.003566 0.000000
Minimization converged after 60 steps.
Maximum force component: 2.126604274606033e-31 eV/Angstrom
Maximum stress component: 1.467593960382343e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis = [[0.00000000e+00 1.60406020e-33 2.70443638e-33]
[8.66662157e-33 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[6.25000000e-01 6.25000000e-01 6.25000000e-01]
[3.75000000e-01 8.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 3.75000000e-01]
[1.25000000e-01 3.75000000e-01 8.75000000e-01]
[8.75000000e-01 3.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 8.75000000e-01]
[1.25000000e-01 8.75000000e-01 3.75000000e-01]
[6.25000000e-01 1.25000000e-01 1.25000000e-01]
[3.75000000e-01 3.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 8.75000000e-01]
[8.75000000e-01 8.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 3.75000000e-01]
[1.25000000e-01 6.25000000e-01 1.25000000e-01]
[6.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 1.25000000e-01 6.25000000e-01]]
cellpar = Cell([[6.732902862429049, -3.9801351379511213e-33, 7.360493357798922e-33], [-3.9578524104283094e-33, 6.732902862429049, 6.1394784832617714e-18], [-7.218516463210846e-33, 6.139478483261788e-18, 6.732902862429049]])
forces = [[ 1.03736794e-32 3.80368244e-32 6.91578626e-33]
[-1.03736794e-32 3.45789313e-33 3.15312145e-51]
[-1.72894656e-33 -1.55605191e-32 1.55605191e-32]
[ 2.39183874e-65 3.45789313e-33 -2.42052519e-32]
[-1.38315725e-32 2.07473588e-32 -2.42052519e-32]
[-5.18683969e-33 3.06618458e-66 -5.67031783e-66]
[-6.91578626e-33 -4.84105038e-32 2.42052519e-32]
[-2.42052519e-32 -4.14947176e-32 -1.38315725e-32]
[ 4.01798198e-65 -2.42052519e-32 -2.42052519e-32]
[-9.85499542e-32 3.67401145e-33 -2.42052519e-32]
[-5.53262901e-32 2.76631450e-32 1.38315725e-31]
[ 1.21026260e-32 -1.97099908e-31 -1.03736794e-31]
[-6.22420763e-32 1.19297313e-31 6.22420763e-32]
[-1.55605191e-31 7.64631953e-50 8.38539084e-32]
[ 4.84105038e-32 -1.90184122e-31 9.68210076e-32]
[-6.91578626e-33 2.76631450e-32 -2.24763053e-32]
[ 3.63078779e-32 1.00278901e-31 7.78025954e-32]
[-2.12660427e-31 3.45789313e-33 4.49526107e-32]
[-6.22420763e-32 -1.52147298e-31 6.91578626e-32]
[-7.26157557e-32 -2.42052519e-32 1.00278901e-31]
[ 1.46960458e-32 1.03736794e-32 9.45936436e-51]
[-6.05131298e-32 -9.16341679e-32 1.38315725e-31]
[ 9.68210076e-32 2.07473588e-32 -1.05465740e-31]
[ 2.07473588e-32 -6.91578626e-33 6.91578626e-33]]
stress = [ 1.46759396e-10 1.46759396e-10 1.46759396e-10 2.61488669e-28
-1.41616721e-35 -9.85204083e-53]
energy per atom = -5.708481932048998
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0