element(s):
['Fe', 'N']
AFLOW prototype label:
A2B_mC18_12_ij_ah
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0056', '1.8078752', '0.9515143', '87.7621', '0.34000189', '0.32671845', '0.24674595', '0.34882063', '0.31977862', '0.24166185']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'N', 'N']
representative atom coordinates = [[0.67328155 0. 0.75325405]
[0.65117937 0.31977862 0.75833815]
[0. 0. 0. ]
[0. 0.34000189 0.5 ]]
spacegroup = 12
cell = [[5.0056, 0, 0], [0, 9.0495, 0], [0.18598549552017, 0, 4.759267360157]]
=========================================
Step Time Energy fmax
BFGS: 0 10:32:39 -219.675384 12.639407
BFGS: 1 10:32:39 -221.703267 12.444278
BFGS: 2 10:32:40 -223.569620 12.245731
BFGS: 3 10:32:41 -225.347202 12.045544
BFGS: 4 10:32:41 -227.050829 11.821336
BFGS: 5 10:32:42 -228.689993 11.579482
BFGS: 6 10:32:43 -230.271194 11.315436
BFGS: 7 10:32:44 -231.797481 11.036395
BFGS: 8 10:32:45 -233.266998 10.776537
BFGS: 9 10:32:46 -234.675477 10.471317
BFGS: 10 10:32:46 -236.026234 10.151621
BFGS: 11 10:32:48 -237.317710 9.818894
BFGS: 12 10:32:48 -238.549026 9.476841
BFGS: 13 10:32:49 -239.718447 9.122030
BFGS: 14 10:32:50 -240.822374 8.752993
BFGS: 15 10:32:51 -241.856695 8.362230
BFGS: 16 10:32:52 -242.819570 7.955815
BFGS: 17 10:32:53 -243.709318 7.542271
BFGS: 18 10:32:54 -244.524366 7.106076
BFGS: 19 10:32:55 -245.266473 6.648305
BFGS: 20 10:32:56 -245.935858 6.180596
BFGS: 21 10:32:57 -246.533790 5.695828
BFGS: 22 10:32:57 -247.062145 5.197849
BFGS: 23 10:32:59 -247.521221 4.644174
BFGS: 24 10:32:59 -247.919898 4.180996
BFGS: 25 10:33:00 -248.256868 3.593879
BFGS: 26 10:33:01 -248.534818 3.061586
BFGS: 27 10:33:02 -248.756618 2.495627
BFGS: 28 10:33:03 -248.929129 1.960379
BFGS: 29 10:33:04 -249.058237 1.422754
BFGS: 30 10:33:05 -249.152851 0.934945
BFGS: 31 10:33:06 -249.221906 1.296235
BFGS: 32 10:33:07 -249.277492 1.619283
BFGS: 33 10:33:08 -249.328350 1.865126
BFGS: 34 10:33:09 -249.382408 2.037874
BFGS: 35 10:33:10 -249.442125 2.130948
BFGS: 36 10:33:10 -249.501143 2.135531
BFGS: 37 10:33:11 -249.559743 2.085198
BFGS: 38 10:33:12 -249.617641 1.989367
BFGS: 39 10:33:13 -249.673802 1.859377
BFGS: 40 10:33:14 -249.727103 1.703674
BFGS: 41 10:33:15 -249.776530 1.529817
BFGS: 42 10:33:16 -249.821237 1.343505
BFGS: 43 10:33:17 -249.860601 1.150222
BFGS: 44 10:33:18 -249.894464 0.959914
BFGS: 45 10:33:18 -249.922224 0.771666
BFGS: 46 10:33:19 -249.944298 0.592738
BFGS: 47 10:33:20 -249.961222 0.442845
BFGS: 48 10:33:21 -249.973442 0.341809
BFGS: 49 10:33:21 -249.982344 0.395469
BFGS: 50 10:33:22 -249.989497 0.432755
BFGS: 51 10:33:23 -249.996310 0.403455
BFGS: 52 10:33:24 -250.005437 0.276028
BFGS: 53 10:33:25 -250.009866 0.142098
BFGS: 54 10:33:26 -250.011778 0.087012
BFGS: 55 10:33:27 -250.013296 0.125607
BFGS: 56 10:33:28 -250.016646 0.243913
BFGS: 57 10:33:28 -250.019936 0.240175
BFGS: 58 10:33:29 -250.026518 0.079157
BFGS: 59 10:33:30 -250.027505 0.039697
BFGS: 60 10:33:31 -250.027678 0.023520
BFGS: 61 10:33:32 -250.027724 0.022838
BFGS: 62 10:33:33 -250.027757 0.022382
BFGS: 63 10:33:34 -250.027848 0.027386
BFGS: 64 10:33:35 -250.027984 0.030830
BFGS: 65 10:33:36 -250.028150 0.029664
BFGS: 66 10:33:37 -250.028258 0.019538
BFGS: 67 10:33:38 -250.028298 0.008701
BFGS: 68 10:33:39 -250.028306 0.002532
BFGS: 69 10:33:40 -250.028307 0.001216
BFGS: 70 10:33:40 -250.028308 0.000224
BFGS: 71 10:33:42 -250.028308 0.000096
BFGS: 72 10:33:42 -250.028308 0.000029
BFGS: 73 10:33:43 -250.028308 0.000000
BFGS: 74 10:33:44 -250.028308 0.000000
BFGS: 75 10:33:45 -250.028308 0.000000
BFGS: 76 10:33:46 -250.028308 0.000000
Minimization converged after 76 steps.
Maximum force component: 4.499400450608044e-09 eV/Angstrom
Maximum stress component: 2.3283553570911113e-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', 'N', 'N']
basis = [[6.51371256e-01 0.00000000e+00 7.68645050e-01]
[3.48628744e-01 0.00000000e+00 2.31354950e-01]
[1.51371256e-01 5.00000000e-01 7.68645050e-01]
[8.48628744e-01 5.00000000e-01 2.31354950e-01]
[6.74314372e-01 3.25685628e-01 7.68645050e-01]
[3.25685628e-01 3.25685628e-01 2.31354950e-01]
[1.74314372e-01 8.25685628e-01 7.68645050e-01]
[8.25685628e-01 8.25685628e-01 2.31354950e-01]
[3.25685628e-01 6.74314372e-01 2.31354950e-01]
[6.74314372e-01 6.74314372e-01 7.68645050e-01]
[8.25685628e-01 1.74314372e-01 2.31354950e-01]
[1.74314372e-01 1.74314372e-01 7.68645050e-01]
[0.00000000e+00 0.00000000e+00 1.42350775e-34]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 3.33333333e-01 5.00000000e-01]
[5.00000000e-01 8.33333333e-01 5.00000000e-01]
[0.00000000e+00 6.66666667e-01 5.00000000e-01]
[5.00000000e-01 1.66666667e-01 5.00000000e-01]]
cellpar = Cell([[4.604286388326962, 4.412589806311011e-19, -0.08324432406037105], [9.719799365675425e-20, 7.976161250303212, -2.4624859534846072e-17], [0.08558527680896649, -1.3915825841979704e-17, 4.733765688467034]])
forces = [[-3.75072580e-09 1.30702777e-26 -4.49940045e-09]
[ 3.75072580e-09 -1.30702777e-26 4.49940045e-09]
[-3.75072580e-09 1.30702777e-26 -4.49940045e-09]
[ 3.75072580e-09 -1.30702777e-26 4.49940045e-09]
[-3.84401341e-09 -1.77823400e-09 9.55339952e-10]
[ 3.84401341e-09 -1.77823400e-09 -9.55339952e-10]
[-3.84401341e-09 -1.77823400e-09 9.55339952e-10]
[ 3.84401341e-09 -1.77823400e-09 -9.55339952e-10]
[ 3.84401341e-09 1.77823400e-09 -9.55339952e-10]
[-3.84401341e-09 1.77823400e-09 9.55339952e-10]
[ 3.84401341e-09 1.77823400e-09 -9.55339952e-10]
[-3.84401341e-09 1.77823400e-09 9.55339952e-10]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-9.29901432e-30 -7.63086098e-10 2.35588115e-27]
[-9.29901432e-30 -7.63086098e-10 2.35588115e-27]
[ 9.29901432e-30 7.63086098e-10 -2.35588115e-27]
[ 9.29901432e-30 7.63086098e-10 -2.35588115e-27]]
stress = [-2.32835536e-10 2.13799870e-10 -2.43018331e-12 -1.70304332e-30
1.33934996e-10 1.06673224e-29]
energy per atom = -13.890461528857408
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_mC18_12_ij_ah, while relaxed is A2B_hP9_162_k_ad. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.