element(s):
['Fe', 'N']
AFLOW prototype label:
A8B_tI18_139_deh_a
Parameter names:
['a', 'c/a', 'z3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0358', '1.0631565', '0.69537202', '0.76161587']
model name:
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'N']
representative atom coordinates = [[0. 0.5 0.25 ]
[0. 0. 0.69537202]
[0.76161587 0.76161587 0. ]
[0. 0. 0. ]]
spacegroup = 139
cell = [[6.0358, 0, 0], [0, 6.0358, 0], [0, 0, 6.417]]
=========================================
Step Time Energy fmax
BFGS: 0 17:02:41 -76.178565 1.537185
BFGS: 1 17:02:42 -76.479162 1.454176
BFGS: 2 17:02:42 -76.967622 1.339359
BFGS: 3 17:02:42 -77.241350 1.200911
BFGS: 4 17:02:42 -77.377929 1.059370
BFGS: 5 17:02:43 -77.468763 0.935555
BFGS: 6 17:02:43 -77.562926 0.904043
BFGS: 7 17:02:43 -77.666121 0.932115
BFGS: 8 17:02:43 -77.775039 0.899893
BFGS: 9 17:02:43 -77.885510 0.828394
BFGS: 10 17:02:44 -77.993645 0.731191
BFGS: 11 17:02:44 -78.096138 0.617321
BFGS: 12 17:02:44 -78.190315 0.584886
BFGS: 13 17:02:45 -78.274051 0.542445
BFGS: 14 17:02:45 -78.345638 0.484796
BFGS: 15 17:02:45 -78.403668 0.411552
BFGS: 16 17:02:46 -78.446997 0.321025
BFGS: 17 17:02:46 -78.474852 0.208660
BFGS: 18 17:02:46 -78.487085 0.238964
BFGS: 19 17:02:46 -78.493060 0.209472
BFGS: 20 17:02:46 -78.502114 0.176895
BFGS: 21 17:02:47 -78.503685 0.170783
BFGS: 22 17:02:47 -78.504837 0.163268
BFGS: 23 17:02:47 -78.507153 0.152558
BFGS: 24 17:02:47 -78.512636 0.172444
BFGS: 25 17:02:47 -78.519132 0.218644
BFGS: 26 17:02:48 -78.526431 0.241820
BFGS: 27 17:02:48 -78.534181 0.249129
BFGS: 28 17:02:48 -78.542015 0.244851
BFGS: 29 17:02:49 -78.549603 0.231995
BFGS: 30 17:02:49 -78.556675 0.212889
BFGS: 31 17:02:49 -78.563031 0.189372
BFGS: 32 17:02:50 -78.568538 0.162879
BFGS: 33 17:02:50 -78.573125 0.134520
BFGS: 34 17:02:50 -78.576763 0.105149
BFGS: 35 17:02:51 -78.579461 0.075443
BFGS: 36 17:02:51 -78.581252 0.045980
BFGS: 37 17:02:51 -78.582190 0.017364
BFGS: 38 17:02:51 -78.582383 0.001863
BFGS: 39 17:02:51 -78.582385 0.001671
BFGS: 40 17:02:51 -78.582387 0.000810
BFGS: 41 17:02:51 -78.582387 0.000324
BFGS: 42 17:02:51 -78.582387 0.000066
BFGS: 43 17:02:52 -78.582387 0.000021
BFGS: 44 17:02:52 -78.582387 0.000006
BFGS: 45 17:02:53 -78.582387 0.000001
BFGS: 46 17:02:53 -78.582387 0.000000
BFGS: 47 17:02:53 -78.582387 0.000000
Minimization converged after 47 steps.
Maximum force component: 1.0858514933563553e-10 eV/Angstrom
Maximum stress component: 3.201546443723999e-11 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', 'N', 'N']
basis = [[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 1.00000000e+00 2.50000000e-01]
[2.66529248e-33 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 1.00000000e+00 7.50000000e-01]
[3.76373822e-34 1.00000000e+00 7.15250227e-01]
[0.00000000e+00 1.00000000e+00 2.84749773e-01]
[5.00000000e-01 5.00000000e-01 2.15250227e-01]
[5.00000000e-01 5.00000000e-01 7.84749773e-01]
[7.60278234e-01 7.60278234e-01 0.00000000e+00]
[2.39721766e-01 2.39721766e-01 0.00000000e+00]
[2.39721766e-01 7.60278234e-01 0.00000000e+00]
[7.60278234e-01 2.39721766e-01 0.00000000e+00]
[2.60278234e-01 2.60278234e-01 5.00000000e-01]
[7.39721766e-01 7.39721766e-01 5.00000000e-01]
[7.39721766e-01 2.60278234e-01 5.00000000e-01]
[2.60278234e-01 7.39721766e-01 5.00000000e-01]
[9.24029372e-68 1.00000000e+00 6.37195621e-49]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[5.619830676997267, 1.5581715956112178e-36, -5.631061168760642e-32], [1.617868762852322e-36, 5.619830676997261, 4.027070043189104e-17], [1.865073285449429e-33, 8.669420880731912e-16, 6.442866925485096]])
forces = [[ 1.03904642e-31 6.92697612e-32 -7.94144662e-32]
[ 5.19523209e-32 -2.13717725e-47 -1.58828932e-31]
[ 6.92697612e-32 -8.94942974e-47 -6.65096154e-31]
[ 8.65872015e-32 6.92697612e-32 -3.66051055e-31]
[ 1.54819907e-44 7.19656363e-27 5.34822985e-11]
[-1.54819907e-44 -7.19649436e-27 -5.34822985e-11]
[ 4.32936007e-33 7.19656363e-27 5.34822985e-11]
[-1.54819907e-44 -7.19649436e-27 -5.34822985e-11]
[ 1.08585149e-10 1.08585149e-10 7.78032251e-28]
[-1.08585149e-10 -1.08585149e-10 -7.78081885e-28]
[-1.08585149e-10 1.08585149e-10 7.78101739e-28]
[ 1.08585149e-10 -1.08585149e-10 -7.78091812e-28]
[ 1.08585149e-10 1.08585149e-10 7.78022324e-28]
[-1.08585149e-10 -1.08585149e-10 -7.78101739e-28]
[-1.08585149e-10 1.08585149e-10 7.78101739e-28]
[ 1.08585149e-10 -1.08585149e-10 -7.78101739e-28]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-3.20154644e-11 -3.20154644e-11 -2.95233045e-11 5.67787337e-27
-6.80844704e-34 -9.58270770e-50]
energy per atom = -4.3656881455246515
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0