element(s):
['Fe', 'N']
AFLOW prototype label:
A3B_oC16_20_ac_b
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.7353', '1.8720461', '0.98618884', '0.33677375', '0.32728118', '0.34607425', '0.65101362', '0.011281863']
Parameter values for parameter set 1:
['5.0296', '1.7527239', '0.88559726', '0.74164243', '0.35728193', '0.33370253', '0.31367871', '0.50228474']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'N']
representative atom coordinates = [[0.33677375 0. 0. ]
[0.84607425 0.15101362 0.01128186]
[0. 0.32728118 0.25 ]]
spacegroup = 20
cell = [[4.7353, 0, 0], [0, 8.8647, 0], [0, 0, 4.6699]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:13 -187.571515 10.6874
BFGS: 1 15:45:13 -189.330295 10.4172
BFGS: 2 15:45:13 -190.812980 10.0214
BFGS: 3 15:45:13 -192.177140 9.6772
BFGS: 4 15:45:13 -193.451025 9.2977
BFGS: 5 15:45:13 -194.655365 8.9351
BFGS: 6 15:45:13 -195.790095 8.5352
BFGS: 7 15:45:13 -196.860845 8.1402
BFGS: 8 15:45:13 -197.864674 7.6962
BFGS: 9 15:45:13 -198.801995 7.2564
BFGS: 10 15:45:13 -199.666253 6.7505
BFGS: 11 15:45:13 -200.460360 6.2464
BFGS: 12 15:45:13 -201.178488 5.6629
BFGS: 13 15:45:13 -201.822088 5.0794
BFGS: 14 15:45:13 -202.376340 4.4481
BFGS: 15 15:45:13 -202.842702 3.8861
BFGS: 16 15:45:13 -203.221844 3.2791
BFGS: 17 15:45:13 -203.518509 2.6824
BFGS: 18 15:45:13 -203.737233 2.0595
BFGS: 19 15:45:14 -203.885275 1.4556
BFGS: 20 15:45:14 -203.974121 0.8601
BFGS: 21 15:45:14 -204.022662 1.1386
BFGS: 22 15:45:14 -204.057510 1.3852
BFGS: 23 15:45:14 -204.102363 1.5121
BFGS: 24 15:45:14 -204.150282 1.4546
BFGS: 25 15:45:15 -204.196517 1.3280
BFGS: 26 15:45:15 -204.238802 1.1373
BFGS: 27 15:45:15 -204.275139 0.9329
BFGS: 28 15:45:15 -204.303976 0.6938
BFGS: 29 15:45:16 -204.324627 0.4771
BFGS: 30 15:45:16 -204.337019 0.2175
BFGS: 31 15:45:16 -204.341283 0.2093
BFGS: 32 15:45:17 -204.342225 0.1745
BFGS: 33 15:45:17 -204.343296 0.1586
BFGS: 34 15:45:17 -204.351832 0.0701
BFGS: 35 15:45:18 -204.354421 0.0472
BFGS: 36 15:45:18 -204.354841 0.0286
BFGS: 37 15:45:18 -204.355139 0.0285
BFGS: 38 15:45:18 -204.355256 0.0151
BFGS: 39 15:45:18 -204.355288 0.0052
BFGS: 40 15:45:18 -204.355291 0.0013
BFGS: 41 15:45:19 -204.355292 0.0003
BFGS: 42 15:45:19 -204.355292 0.0001
BFGS: 43 15:45:19 -204.355292 0.0000
BFGS: 44 15:45:19 -204.355292 0.0000
BFGS: 45 15:45:19 -204.355292 0.0000
BFGS: 46 15:45:19 -204.355292 0.0000
BFGS: 47 15:45:19 -204.355292 0.0000
BFGS: 48 15:45:19 -204.355292 0.0000
Minimization converged after 48 steps.
Maximum force component: 8.736359217888093e-09 eV/Angstrom
Maximum stress component: 3.4099899585479276e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N']
basis = [[3.10658141e-01 2.18788886e-36 0.00000000e+00]
[6.89341859e-01 1.27937866e-35 5.00000000e-01]
[8.10658141e-01 5.00000000e-01 0.00000000e+00]
[1.89341859e-01 5.00000000e-01 5.00000000e-01]
[8.44670929e-01 1.55329071e-01 1.09029713e-11]
[1.55329071e-01 8.44670929e-01 5.00000000e-01]
[1.55329071e-01 1.55329071e-01 5.00000000e-01]
[8.44670929e-01 8.44670929e-01 1.00000000e+00]
[3.44670929e-01 6.55329071e-01 1.09029713e-11]
[6.55329071e-01 3.44670929e-01 5.00000000e-01]
[6.55329071e-01 6.55329071e-01 5.00000000e-01]
[3.44670929e-01 3.44670929e-01 1.00000000e+00]
[1.00000000e+00 3.33333333e-01 2.50000000e-01]
[1.00000000e+00 6.66666667e-01 7.50000000e-01]
[5.00000000e-01 8.33333333e-01 2.50000000e-01]
[5.00000000e-01 1.66666667e-01 7.50000000e-01]]
cellpar = Cell([4.722228424853243, 8.179139555738162, 4.2951682859021005])
forces = [[-6.64864462e-10 0.00000000e+00 3.38829034e-30]
[ 6.64864462e-10 0.00000000e+00 3.38829034e-30]
[-6.64864462e-10 0.00000000e+00 8.47072586e-31]
[ 6.64864462e-10 0.00000000e+00 1.69414517e-30]
[ 1.24062283e-09 5.31545350e-10 -4.41101498e-10]
[-1.24062283e-09 -5.31545350e-10 -4.41101498e-10]
[-1.24062283e-09 5.31545350e-10 4.41101498e-10]
[ 1.24062283e-09 -5.31545350e-10 4.41101498e-10]
[ 1.24062283e-09 5.31545350e-10 -4.41101498e-10]
[-1.24062283e-09 -5.31545350e-10 -4.41101498e-10]
[-1.24062283e-09 5.31545350e-10 4.41101498e-10]
[ 1.24062283e-09 -5.31545350e-10 4.41101498e-10]
[ 0.00000000e+00 -8.73635922e-09 1.69414517e-30]
[-1.16411918e-30 8.73635922e-09 -3.38829034e-30]
[ 0.00000000e+00 -8.73635922e-09 0.00000000e+00]
[ 0.00000000e+00 8.73635922e-09 5.08243551e-30]]
stress = [-4.17005277e-12 2.34238681e-10 3.40998996e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -12.772205730410878
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'N']
representative atom coordinates = [[0.74164243 0. 0. ]
[0.33370253 0.31367871 0.50228474]
[0. 0.35728193 0.25 ]]
spacegroup = 20
cell = [[5.0296, 0, 0], [0, 8.8155, 0], [0, 0, 4.4542]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:22 -185.920767 9.8532
BFGS: 1 15:45:22 -187.441445 9.4614
BFGS: 2 15:45:22 -188.842724 9.1546
BFGS: 3 15:45:22 -190.187902 8.9242
BFGS: 4 15:45:23 -191.467837 8.6822
BFGS: 5 15:45:23 -192.687511 8.4483
BFGS: 6 15:45:23 -193.840510 8.1970
BFGS: 7 15:45:23 -194.924775 7.9397
BFGS: 8 15:45:23 -195.938830 7.6749
BFGS: 9 15:45:23 -196.880422 7.3833
BFGS: 10 15:45:24 -197.749536 7.0755
BFGS: 11 15:45:24 -198.547717 6.7565
BFGS: 12 15:45:24 -199.275908 6.4191
BFGS: 13 15:45:24 -199.937260 6.0724
BFGS: 14 15:45:24 -200.534357 5.7132
BFGS: 15 15:45:24 -201.071244 5.3503
BFGS: 16 15:45:24 -201.551671 4.9899
BFGS: 17 15:45:25 -201.980602 4.6198
BFGS: 18 15:45:25 -202.362045 4.2322
BFGS: 19 15:45:25 -202.699901 3.8545
BFGS: 20 15:45:25 -202.997966 3.4561
BFGS: 21 15:45:25 -203.260273 3.0620
BFGS: 22 15:45:25 -203.488565 2.6259
BFGS: 23 15:45:25 -203.686714 2.2339
BFGS: 24 15:45:25 -203.852861 1.7206
BFGS: 25 15:45:25 -203.990351 1.3403
BFGS: 26 15:45:25 -204.094945 0.7485
BFGS: 27 15:45:25 -204.167706 0.9874
BFGS: 28 15:45:25 -204.209523 1.2226
BFGS: 29 15:45:25 -204.232031 1.1718
BFGS: 30 15:45:25 -204.274039 0.8403
BFGS: 31 15:45:25 -204.300315 0.4018
BFGS: 32 15:45:25 -204.310811 0.3923
BFGS: 33 15:45:25 -204.316416 0.4979
BFGS: 34 15:45:25 -204.324137 0.4238
BFGS: 35 15:45:26 -204.332861 0.2213
BFGS: 36 15:45:26 -204.336450 0.0841
BFGS: 37 15:45:26 -204.337427 0.0335
BFGS: 38 15:45:26 -204.337572 0.0167
BFGS: 39 15:45:26 -204.337580 0.0103
BFGS: 40 15:45:26 -204.337584 0.0079
BFGS: 41 15:45:26 -204.337597 0.0136
BFGS: 42 15:45:26 -204.337629 0.0244
BFGS: 43 15:45:26 -204.337743 0.0506
BFGS: 44 15:45:27 -204.338323 0.1458
BFGS: 45 15:45:27 -204.338549 0.2677
BFGS: 46 15:45:27 -204.339184 0.1434
BFGS: 47 15:45:27 -204.339580 0.1647
BFGS: 48 15:45:27 -204.339645 0.2328
BFGS: 49 15:45:27 -204.339787 0.2108
BFGS: 50 15:45:27 -204.340046 0.1923
BFGS: 51 15:45:27 -204.340972 0.1565
BFGS: 52 15:45:27 -204.343574 0.1865
BFGS: 53 15:45:28 -204.347478 0.2370
BFGS: 54 15:45:28 -204.350703 0.2648
BFGS: 55 15:45:28 -204.352232 0.1892
BFGS: 56 15:45:28 -204.353065 0.1039
BFGS: 57 15:45:28 -204.353467 0.0232
BFGS: 58 15:45:28 -204.353511 0.0042
BFGS: 59 15:45:28 -204.353512 0.0012
BFGS: 60 15:45:28 -204.353512 0.0002
BFGS: 61 15:45:28 -204.353512 0.0000
BFGS: 62 15:45:28 -204.353512 0.0000
BFGS: 63 15:45:28 -204.353512 0.0000
BFGS: 64 15:45:28 -204.353512 0.0000
BFGS: 65 15:45:28 -204.353512 0.0000
BFGS: 66 15:45:28 -204.353512 0.0000
Minimization converged after 66 steps.
Maximum force component: 2.921095107092471e-09 eV/Angstrom
Maximum stress component: 2.599867695136293e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'N', 'N', 'N', 'N']
basis = [[7.23771284e-01 6.15959040e-35 0.00000000e+00]
[2.76228716e-01 0.00000000e+00 5.00000000e-01]
[2.23771284e-01 5.00000000e-01 0.00000000e+00]
[7.76228716e-01 5.00000000e-01 5.00000000e-01]
[3.35519135e-01 3.35739251e-01 5.00685376e-01]
[6.64480865e-01 6.64260749e-01 6.85375693e-04]
[6.64480865e-01 3.35739251e-01 9.99314624e-01]
[3.35519135e-01 6.64260749e-01 4.99314624e-01]
[8.35519135e-01 8.35739251e-01 5.00685376e-01]
[1.64480865e-01 1.64260749e-01 6.85375693e-04]
[1.64480865e-01 8.35739251e-01 9.99314624e-01]
[8.35519135e-01 1.64260749e-01 4.99314624e-01]
[1.76590270e-16 3.46790209e-01 2.50000000e-01]
[1.76590270e-16 6.53209791e-01 7.50000000e-01]
[5.00000000e-01 8.46790209e-01 2.50000000e-01]
[5.00000000e-01 1.53209791e-01 7.50000000e-01]]
cellpar = Cell([4.8867563226684245, 7.87247424962035, 4.297513303902762])
forces = [[ 1.20776929e-10 0.00000000e+00 0.00000000e+00]
[-1.20776929e-10 0.00000000e+00 0.00000000e+00]
[ 1.20776929e-10 0.00000000e+00 -1.05941882e-31]
[-1.20776929e-10 0.00000000e+00 0.00000000e+00]
[-1.17644682e-09 9.37670615e-10 4.71004429e-10]
[ 1.17644682e-09 -9.37670615e-10 4.71004429e-10]
[ 1.17644682e-09 9.37670615e-10 -4.71004429e-10]
[-1.17644682e-09 -9.37670615e-10 -4.71004429e-10]
[-1.17644682e-09 9.37670615e-10 4.71004429e-10]
[ 1.17644682e-09 -9.37670615e-10 4.71004429e-10]
[ 1.17644682e-09 9.37670615e-10 -4.71004429e-10]
[-1.17644682e-09 -9.37670615e-10 -4.71004429e-10]
[ 0.00000000e+00 2.92109511e-09 0.00000000e+00]
[ 0.00000000e+00 -2.92109511e-09 0.00000000e+00]
[ 0.00000000e+00 2.92109511e-09 0.00000000e+00]
[ 0.00000000e+00 -2.92109511e-09 2.54260518e-30]]
stress = [-7.74966227e-11 -2.59811815e-10 -2.59986770e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -12.7720945285336
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B_oC16_20_ac_b, while relaxed is A3B_hP8_182_g_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1