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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 11:30:54 -184.001948 7.479697
BFGS: 1 11:30:54 -185.398944 6.772094
BFGS: 2 11:30:54 -186.187757 6.061071
BFGS: 3 11:30:54 -186.845153 5.617516
BFGS: 4 11:30:54 -187.476130 5.250040
BFGS: 5 11:30:54 -188.073475 4.915125
BFGS: 6 11:30:54 -188.630441 4.591573
BFGS: 7 11:30:54 -189.142620 4.265030
BFGS: 8 11:30:54 -189.608817 3.935796
BFGS: 9 11:30:54 -190.029957 3.588190
BFGS: 10 11:30:54 -190.406670 3.232621
BFGS: 11 11:30:54 -190.740374 2.867573
BFGS: 12 11:30:54 -191.033042 2.496168
BFGS: 13 11:30:54 -191.287234 2.125509
BFGS: 14 11:30:55 -191.506005 1.750152
BFGS: 15 11:30:55 -191.692580 1.378406
BFGS: 16 11:30:55 -191.851245 1.392653
BFGS: 17 11:30:55 -191.987154 1.646781
BFGS: 18 11:30:55 -192.106289 1.875556
BFGS: 19 11:30:55 -192.215735 2.077166
BFGS: 20 11:30:55 -192.320922 2.253405
BFGS: 21 11:30:55 -192.418324 2.393007
BFGS: 22 11:30:55 -192.510209 2.503795
BFGS: 23 11:30:55 -192.600492 2.597382
BFGS: 24 11:30:55 -192.691134 2.679914
BFGS: 25 11:30:55 -192.782853 2.763035
BFGS: 26 11:30:55 -192.875785 2.850740
BFGS: 27 11:30:55 -192.971200 2.942551
BFGS: 28 11:30:55 -193.070156 3.035240
BFGS: 29 11:30:55 -193.173506 3.126903
BFGS: 30 11:30:55 -193.281862 3.215512
BFGS: 31 11:30:55 -193.395628 3.299919
BFGS: 32 11:30:55 -193.515821 3.373964
BFGS: 33 11:30:55 -193.641995 3.448727
BFGS: 34 11:30:55 -193.774054 3.524899
BFGS: 35 11:30:55 -193.911943 3.595293
BFGS: 36 11:30:55 -194.055335 3.649466
BFGS: 37 11:30:55 -194.203712 3.699032
BFGS: 38 11:30:55 -194.356750 3.742271
BFGS: 39 11:30:55 -194.514170 3.780634
BFGS: 40 11:30:55 -194.675619 3.813388
BFGS: 41 11:30:55 -194.840760 3.841249
BFGS: 42 11:30:56 -195.009214 3.863935
BFGS: 43 11:30:56 -195.180603 3.881836
BFGS: 44 11:30:56 -195.354521 3.894856
BFGS: 45 11:30:56 -195.530907 3.912258
BFGS: 46 11:30:56 -195.709199 3.916900
BFGS: 47 11:30:56 -195.888619 3.914503
BFGS: 48 11:30:56 -196.068799 3.909260
BFGS: 49 11:30:56 -196.249162 3.898308
BFGS: 50 11:30:56 -196.429238 3.883977
BFGS: 51 11:30:56 -196.608468 3.864174
BFGS: 52 11:30:56 -196.786908 3.854596
BFGS: 53 11:30:56 -196.963584 3.823129
BFGS: 54 11:30:56 -197.137786 3.786643
BFGS: 55 11:30:56 -197.308917 3.738469
BFGS: 56 11:30:57 -197.476424 3.688232
BFGS: 57 11:30:57 -197.639626 3.628730
BFGS: 58 11:30:57 -197.797997 3.561821
BFGS: 59 11:30:57 -197.950948 3.485402
BFGS: 60 11:30:57 -198.097979 3.400587
BFGS: 61 11:30:57 -198.238580 3.305812
BFGS: 62 11:30:57 -198.372321 3.201822
BFGS: 63 11:30:57 -198.498794 3.087450
BFGS: 64 11:30:57 -198.617746 2.969840
BFGS: 65 11:30:57 -198.728909 2.832735
BFGS: 66 11:30:58 -198.832065 2.688832
BFGS: 67 11:30:58 -198.927016 2.530872
BFGS: 68 11:30:58 -199.013834 2.364515
BFGS: 69 11:30:58 -199.092499 2.190211
BFGS: 70 11:30:58 -199.163319 2.000932
BFGS: 71 11:30:58 -199.226508 1.805679
BFGS: 72 11:30:58 -199.282118 1.593302
BFGS: 73 11:30:58 -199.330483 1.367491
BFGS: 74 11:30:58 -199.372011 1.127502
BFGS: 75 11:30:59 -199.407564 0.966767
BFGS: 76 11:30:59 -199.437125 0.868304
BFGS: 77 11:30:59 -199.461008 0.698857
BFGS: 78 11:30:59 -199.478458 0.427550
BFGS: 79 11:30:59 -199.486529 0.228995
BFGS: 80 11:30:59 -199.492999 0.093459
BFGS: 81 11:30:59 -199.494158 0.027362
BFGS: 82 11:30:59 -199.494246 0.014940
BFGS: 83 11:30:59 -199.494249 0.007200
BFGS: 84 11:30:59 -199.494249 0.000147
BFGS: 85 11:30:59 -199.494249 0.000007
BFGS: 86 11:30:59 -199.494249 0.000002
BFGS: 87 11:30:59 -199.494249 0.000000
BFGS: 88 11:30:59 -199.494249 0.000000
Minimization converged after 88 steps.
Maximum force component: 1.2689267812994141e-09 eV/Angstrom
Maximum stress component: 8.590384487286097e-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]
[3.32801086e-33 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 1.00000000e+00 7.50000000e-01]
[9.13671461e-34 1.00000000e+00 7.39340994e-01]
[0.00000000e+00 1.00000000e+00 2.60659006e-01]
[5.00000000e-01 5.00000000e-01 2.39340994e-01]
[5.00000000e-01 5.00000000e-01 7.60659006e-01]
[7.39340994e-01 7.39340994e-01 6.63595916e-33]
[2.60659006e-01 2.60659006e-01 7.05070660e-33]
[2.60659006e-01 7.39340994e-01 6.63595916e-33]
[7.39340994e-01 2.60659006e-01 6.22121171e-33]
[2.39340994e-01 2.39340994e-01 5.00000000e-01]
[7.60659006e-01 7.60659006e-01 5.00000000e-01]
[7.60659006e-01 2.39340994e-01 5.00000000e-01]
[2.39340994e-01 7.60659006e-01 5.00000000e-01]
[0.00000000e+00 1.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[5.253657406703886, 2.8126582500066187e-36, 9.309222339324754e-33], [3.8249318432100414e-36, 5.253657406703863, 7.818297278377104e-17], [4.695835174477939e-33, 8.374175381190603e-16, 7.429793556679325]])
forces = [[ 5.18050617e-31 1.29512654e-31 -9.15792761e-31]
[ 2.59025309e-31 2.59025309e-31 3.66317104e-30]
[ 2.59025309e-31 1.29512654e-31 7.32634209e-31]
[ 5.18050617e-31 -2.47727234e-46 -2.19790263e-30]
[-7.43836324e-43 -1.32649797e-25 -1.17690467e-09]
[ 6.47563272e-32 1.32649797e-25 1.17690467e-09]
[-7.43836324e-43 -1.32649668e-25 -1.17690467e-09]
[ 7.43836324e-43 1.32649668e-25 1.17690467e-09]
[-1.26892678e-09 -1.26892678e-09 -1.88836957e-26]
[ 1.26892678e-09 1.26892678e-09 1.88836957e-26]
[ 1.26892678e-09 -1.26892678e-09 -1.88836957e-26]
[-1.26892678e-09 1.26892678e-09 1.88836957e-26]
[-1.26892678e-09 -1.26892678e-09 -1.88836957e-26]
[ 1.26892678e-09 1.26892678e-09 1.88836500e-26]
[ 1.26892678e-09 -1.26892678e-09 -1.88836500e-26]
[-1.26892678e-09 1.26892678e-09 1.88836957e-26]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-8.59038449e-11 -8.59038449e-11 -1.72551031e-11 9.00531196e-27
7.57867365e-33 -2.72836370e-48]
energy per atom = -11.083013840714608
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A8B_tI18_139_deh_a, while relaxed is A8B_cF36_225_ce_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.