element(s):
['Fe', 'Nb']
AFLOW prototype label:
AB3_tI8_139_a_bd
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.966', '2.3002269']
model name:
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Nb', 'Nb']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0. 0.5 0.25]]
spacegroup = 139
cell = [[3.966, 0, 0], [0, 3.966, 0], [0, 0, 9.1227]]
=========================================
Step Time Energy fmax
BFGS: 0 15:50:29 -36.727390 3.037847
BFGS: 1 15:50:29 -37.115434 2.998754
BFGS: 2 15:50:29 -37.555933 2.947367
BFGS: 3 15:50:29 -37.988648 2.888438
BFGS: 4 15:50:29 -38.412544 2.821367
BFGS: 5 15:50:30 -38.826411 2.745582
BFGS: 6 15:50:30 -39.228949 2.660474
BFGS: 7 15:50:30 -39.618765 2.565395
BFGS: 8 15:50:30 -39.994364 2.459656
BFGS: 9 15:50:30 -40.354145 2.349733
BFGS: 10 15:50:30 -40.696391 2.231807
BFGS: 11 15:50:30 -41.018780 2.101837
BFGS: 12 15:50:30 -41.318714 1.959371
BFGS: 13 15:50:30 -41.594221 1.803718
BFGS: 14 15:50:30 -41.843254 1.634188
BFGS: 15 15:50:30 -42.063697 1.450103
BFGS: 16 15:50:30 -42.253385 1.250832
BFGS: 17 15:50:30 -42.410137 1.035831
BFGS: 18 15:50:30 -42.531806 0.804753
BFGS: 19 15:50:30 -42.616395 0.557682
BFGS: 20 15:50:30 -42.662329 0.295894
BFGS: 21 15:50:30 -42.671380 0.101153
BFGS: 22 15:50:30 -42.671694 0.109287
BFGS: 23 15:50:30 -42.675047 0.159052
BFGS: 24 15:50:30 -42.680214 0.190969
BFGS: 25 15:50:30 -42.685528 0.190095
BFGS: 26 15:50:30 -42.690456 0.171874
BFGS: 27 15:50:30 -42.694826 0.144654
BFGS: 28 15:50:30 -42.698432 0.113237
BFGS: 29 15:50:30 -42.701182 0.080870
BFGS: 30 15:50:30 -42.703105 0.050009
BFGS: 31 15:50:30 -42.704321 0.022844
BFGS: 32 15:50:30 -42.705024 0.009075
BFGS: 33 15:50:30 -42.705454 0.018066
BFGS: 34 15:50:30 -42.705832 0.023321
BFGS: 35 15:50:30 -42.706303 0.029720
BFGS: 36 15:50:30 -42.706877 0.032562
BFGS: 37 15:50:30 -42.707397 0.034985
BFGS: 38 15:50:30 -42.708153 0.039594
BFGS: 39 15:50:30 -42.709593 0.044076
BFGS: 40 15:50:30 -42.712178 0.049550
BFGS: 41 15:50:31 -42.716404 0.057383
BFGS: 42 15:50:31 -42.722766 0.068427
BFGS: 43 15:50:31 -42.731739 0.104384
BFGS: 44 15:50:31 -42.743777 0.147505
BFGS: 45 15:50:31 -42.759303 0.194584
BFGS: 46 15:50:31 -42.778704 0.244983
BFGS: 47 15:50:31 -42.802297 0.297730
BFGS: 48 15:50:31 -42.830310 0.351370
BFGS: 49 15:50:31 -42.862841 0.403874
BFGS: 50 15:50:31 -42.899825 0.452613
BFGS: 51 15:50:31 -42.940999 0.494404
BFGS: 52 15:50:31 -42.985870 0.525640
BFGS: 53 15:50:31 -43.033695 0.542494
BFGS: 54 15:50:31 -43.083469 0.541196
BFGS: 55 15:50:31 -43.133933 0.518391
BFGS: 56 15:50:31 -43.183570 0.471413
BFGS: 57 15:50:31 -43.230741 0.399262
BFGS: 58 15:50:31 -43.273701 0.343048
BFGS: 59 15:50:31 -43.310650 0.306196
BFGS: 60 15:50:31 -43.339767 0.252808
BFGS: 61 15:50:31 -43.359166 0.177089
BFGS: 62 15:50:31 -43.366421 0.162955
BFGS: 63 15:50:31 -43.367728 0.119103
BFGS: 64 15:50:31 -43.368933 0.005468
BFGS: 65 15:50:31 -43.368937 0.000250
BFGS: 66 15:50:31 -43.368937 0.000008
BFGS: 67 15:50:31 -43.368937 0.000000
BFGS: 68 15:50:31 -43.368937 0.000000
Minimization converged after 68 steps.
Maximum force component: 1.596198561762253e-30 eV/Angstrom
Maximum stress component: 1.1132054059824717e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.17689862e-48 1.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[1.52326874e-33 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 1.00000000e+00 7.50000000e-01]]
cellpar = Cell([[4.06976131734132, 3.0513151230006926e-36, 2.843480310286265e-32], [1.8238011909107637e-36, 4.069761317341321, 2.4268239768614583e-17], [6.76676397171621e-33, 4.600632388040158e-16, 5.755511651274969]])
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]
[-1.25409203e-32 -3.13523008e-33 -1.34790101e-30]
[ 1.66813611e-64 1.13414345e-47 1.41884317e-31]
[-1.25409203e-32 -4.25303793e-47 -5.32066187e-31]
[-6.27046015e-33 1.27591138e-46 1.59619856e-30]]
stress = [ 3.13305243e-12 3.13305243e-12 1.11320541e-10 -4.49718290e-28
-2.30221373e-34 -1.79143487e-64]
energy per atom = -5.42111709807025
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3_tI8_139_a_bd, while relaxed is AB3_cF16_225_a_bc. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.