element(s):
['Fe', 'Nb']
AFLOW prototype label:
A2B_hP24_194_fgh_ef
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0445', '3.244603', '0.097815402', '0.62358754', '0.34137435', '0.83429576']
model name:
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'Nb', 'Nb']
representative atom coordinates = [[0.33333333 0.66666667 0.62358754]
[0.5 0. 0. ]
[0.83429576 0.66859152 0.25 ]
[0. 0. 0.0978154 ]
[0.33333333 0.66666667 0.34137435]]
spacegroup = 194
cell = [[5.0445, 0, 0], [-2.52225, 4.3686651493906, 0], [0, 0, 16.3674]]
=========================================
Step Time Energy fmax
BFGS: 0 09:10:03 -133.320715 3.293281
BFGS: 1 09:10:03 -134.155879 3.079253
BFGS: 2 09:10:03 -134.645001 2.959946
BFGS: 3 09:10:03 -135.055653 2.839448
BFGS: 4 09:10:04 -135.434967 2.718069
BFGS: 5 09:10:04 -135.795500 2.596528
BFGS: 6 09:10:04 -136.141433 2.475336
BFGS: 7 09:10:04 -136.474079 2.354867
BFGS: 8 09:10:05 -136.793628 2.235407
BFGS: 9 09:10:05 -137.099830 2.117181
BFGS: 10 09:10:05 -137.392302 2.000364
BFGS: 11 09:10:05 -137.670663 1.885092
BFGS: 12 09:10:05 -137.934597 1.771469
BFGS: 13 09:10:06 -138.183871 1.659569
BFGS: 14 09:10:06 -138.418338 1.549447
BFGS: 15 09:10:06 -138.637928 1.441139
BFGS: 16 09:10:06 -138.842636 1.334669
BFGS: 17 09:10:06 -139.032513 1.230048
BFGS: 18 09:10:07 -139.207652 1.127281
BFGS: 19 09:10:07 -139.368181 1.026365
BFGS: 20 09:10:07 -139.514251 0.927293
BFGS: 21 09:10:07 -139.646036 0.830054
BFGS: 22 09:10:07 -139.763723 0.734633
BFGS: 23 09:10:08 -139.867510 0.641016
BFGS: 24 09:10:08 -139.957601 0.549184
BFGS: 25 09:10:08 -140.034204 0.459118
BFGS: 26 09:10:08 -140.097529 0.370799
BFGS: 27 09:10:08 -140.147786 0.284207
BFGS: 28 09:10:09 -140.185180 0.199319
BFGS: 29 09:10:09 -140.209909 0.116111
BFGS: 30 09:10:09 -140.222153 0.043727
BFGS: 31 09:10:09 -140.223644 0.011495
BFGS: 32 09:10:10 -140.223659 0.009891
BFGS: 33 09:10:10 -140.223713 0.009418
BFGS: 34 09:10:10 -140.223728 0.010575
BFGS: 35 09:10:10 -140.223762 0.013025
BFGS: 36 09:10:10 -140.223811 0.019204
BFGS: 37 09:10:10 -140.223900 0.024233
BFGS: 38 09:10:10 -140.223988 0.020730
BFGS: 39 09:10:10 -140.224035 0.009713
BFGS: 40 09:10:11 -140.224045 0.002672
BFGS: 41 09:10:11 -140.224046 0.001915
BFGS: 42 09:10:11 -140.224047 0.001869
BFGS: 43 09:10:11 -140.224048 0.001835
BFGS: 44 09:10:11 -140.224049 0.003617
BFGS: 45 09:10:11 -140.224053 0.005541
BFGS: 46 09:10:12 -140.224057 0.006058
BFGS: 47 09:10:12 -140.224061 0.003854
BFGS: 48 09:10:12 -140.224063 0.001060
BFGS: 49 09:10:12 -140.224063 0.000597
BFGS: 50 09:10:12 -140.224063 0.000528
BFGS: 51 09:10:12 -140.224063 0.000470
BFGS: 52 09:10:13 -140.224063 0.000356
BFGS: 53 09:10:13 -140.224063 0.000447
BFGS: 54 09:10:13 -140.224063 0.000604
BFGS: 55 09:10:13 -140.224064 0.000598
BFGS: 56 09:10:13 -140.224064 0.000338
BFGS: 57 09:10:13 -140.224064 0.000085
BFGS: 58 09:10:13 -140.224064 0.000010
BFGS: 59 09:10:13 -140.224064 0.000001
BFGS: 60 09:10:13 -140.224064 0.000000
BFGS: 61 09:10:13 -140.224064 0.000000
Minimization converged after 61 steps.
Maximum force component: 3.5222372716729435e-09 eV/Angstrom
Maximum stress component: 1.1444510661938428e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis = [[3.33333330e-01 6.66666670e-01 6.26020201e-01]
[6.66666663e-01 3.33333337e-01 1.26020201e-01]
[6.66666663e-01 3.33333337e-01 3.73979799e-01]
[3.33333330e-01 6.66666670e-01 8.73979799e-01]
[4.99999997e-01 3.33333345e-09 4.81423066e-54]
[9.99999997e-01 5.00000003e-01 1.05913075e-52]
[4.99999997e-01 5.00000003e-01 6.73992293e-53]
[4.99999997e-01 3.33333345e-09 5.00000000e-01]
[9.99999997e-01 5.00000003e-01 5.00000000e-01]
[4.99999997e-01 5.00000003e-01 5.00000000e-01]
[8.38204466e-01 6.76408941e-01 2.50000000e-01]
[3.23591059e-01 1.61795534e-01 2.50000000e-01]
[8.38204466e-01 1.61795534e-01 2.50000000e-01]
[1.61795528e-01 3.23591065e-01 7.50000000e-01]
[6.76408935e-01 8.38204472e-01 7.50000000e-01]
[1.61795528e-01 8.38204472e-01 7.50000000e-01]
[9.99999997e-01 3.33333345e-09 9.32385821e-02]
[9.99999997e-01 3.33333345e-09 5.93238582e-01]
[9.99999997e-01 3.33333345e-09 9.06761418e-01]
[9.99999997e-01 3.33333345e-09 4.06761418e-01]
[3.33333330e-01 6.66666670e-01 3.44415667e-01]
[6.66666663e-01 3.33333337e-01 8.44415667e-01]
[6.66666663e-01 3.33333337e-01 6.55584333e-01]
[3.33333330e-01 6.66666670e-01 1.55584333e-01]]
cellpar = Cell([[5.362859058240416, 9.979841054652092e-18, 8.085256484078425e-37], [-2.681429529120208, 4.644372181351692, 1.567367470553032e-36], [-1.626255429024732e-37, -6.833845173483934e-38, 17.349375840672636]])
forces = [[ 1.10170569e-31 -3.81642046e-32 -2.92174643e-09]
[-7.16108699e-32 9.54105115e-33 -2.92174643e-09]
[-9.36449837e-32 2.86231535e-32 2.92174643e-09]
[ 1.32204683e-31 -5.72463069e-32 2.92174643e-09]
[ 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]
[-2.80829501e-25 3.52223727e-09 1.49526124e-45]
[-3.05034696e-09 -1.76111864e-09 7.12825226e-32]
[ 3.05034696e-09 -1.76111864e-09 -3.56412613e-32]
[ 1.11258945e-24 -3.52223727e-09 -1.49526124e-45]
[ 3.05034696e-09 1.76111864e-09 1.20751288e-45]
[-3.05034696e-09 1.76111864e-09 2.87748359e-46]
[-1.07067307e-32 1.85446015e-32 5.91581457e-10]
[ 5.50852845e-33 9.54105115e-33 5.91581457e-10]
[ 4.93365912e-48 -1.90821023e-32 -5.91581457e-10]
[-8.25141978e-33 -4.79022401e-33 -5.91581457e-10]
[-4.40682276e-32 1.90821023e-32 7.82818643e-10]
[ 3.02969065e-32 -1.43115767e-32 7.82818643e-10]
[ 4.40682276e-32 -1.90821023e-32 -7.82818643e-10]
[-3.30511707e-32 1.90821023e-32 -7.82818643e-10]]
stress = [ 1.14445107e-10 1.14445107e-10 -7.24645347e-11 4.07923121e-34
-1.41308714e-33 5.03561483e-26]
energy per atom = -5.842669340287945
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0