element(s):
['Fe', 'N']
AFLOW prototype label:
A3B_mC16_5_3c_ab
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0441', '1.6486985', '0.9333677', '89.7996', '0.99729305', '0.33680448', '0.15640773', '0.82717537', '0.73488825', '0.16041101', '0.5059339', '0.76292818', '0.68145679', '0.66649196', '0.74766639']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'N', 'N']
representative atom coordinates = [[0.34359227 0.32717537 0.26511175]
[0.33958899 0.0059339 0.23707182]
[0.81854321 0.16649196 0.25233361]
[0. 0.99729305 0. ]
[0. 0.33680448 0.5 ]]
spacegroup = 5
cell = [[5.0441, 0, 0], [0, 8.3162, 0], [0.016466854702703, 0, 4.7079712024073]]
=========================================
Step Time Energy fmax
BFGS: 0 16:26:38 -187.314451 10.502169
BFGS: 1 16:26:39 -188.892013 10.094419
BFGS: 2 16:26:39 -190.313363 9.729716
BFGS: 3 16:26:39 -191.644431 9.378662
BFGS: 4 16:26:40 -192.912966 9.052997
BFGS: 5 16:26:40 -194.123056 8.697198
BFGS: 6 16:26:41 -195.284210 8.350849
BFGS: 7 16:26:42 -196.393217 7.974238
BFGS: 8 16:26:43 -197.444472 7.556510
BFGS: 9 16:26:44 -198.432593 7.135747
BFGS: 10 16:26:44 -199.345223 6.701164
BFGS: 11 16:26:45 -200.178489 6.270877
BFGS: 12 16:26:45 -200.929384 5.833395
BFGS: 13 16:26:46 -201.593906 5.364503
BFGS: 14 16:26:46 -202.173347 4.883607
BFGS: 15 16:26:47 -202.667963 4.384950
BFGS: 16 16:26:48 -203.081477 3.868620
BFGS: 17 16:26:48 -203.417339 3.342674
BFGS: 18 16:26:49 -203.680352 2.807366
BFGS: 19 16:26:49 -203.876676 2.267297
BFGS: 20 16:26:49 -204.013415 1.735169
BFGS: 21 16:26:49 -204.100453 1.210483
BFGS: 22 16:26:50 -204.148866 0.718839
BFGS: 23 16:26:50 -204.173541 0.836687
BFGS: 24 16:26:50 -204.198171 1.001363
BFGS: 25 16:26:50 -204.233994 0.999194
BFGS: 26 16:26:51 -204.276529 0.832265
BFGS: 27 16:26:51 -204.314435 0.534484
BFGS: 28 16:26:51 -204.334891 0.298489
BFGS: 29 16:26:52 -204.336362 0.184502
BFGS: 30 16:26:52 -204.337191 0.080638
BFGS: 31 16:26:52 -204.337742 0.084619
BFGS: 32 16:26:52 -204.338066 0.044742
BFGS: 33 16:26:53 -204.338118 0.020640
BFGS: 34 16:26:53 -204.338138 0.017069
BFGS: 35 16:26:53 -204.338159 0.019390
BFGS: 36 16:26:53 -204.338200 0.023977
BFGS: 37 16:26:54 -204.338277 0.036466
BFGS: 38 16:26:54 -204.338400 0.040268
BFGS: 39 16:26:54 -204.338564 0.044582
BFGS: 40 16:26:55 -204.338773 0.064448
BFGS: 41 16:26:55 -204.339135 0.091055
BFGS: 42 16:26:56 -204.339979 0.139454
BFGS: 43 16:26:56 -204.341141 0.187573
BFGS: 44 16:26:57 -204.343455 0.258805
BFGS: 45 16:26:57 -204.348133 0.311000
BFGS: 46 16:26:58 -204.353001 0.194552
BFGS: 47 16:26:58 -204.354075 0.149544
BFGS: 48 16:26:58 -204.355050 0.038956
BFGS: 49 16:26:59 -204.355166 0.021900
BFGS: 50 16:26:59 -204.355252 0.012452
BFGS: 51 16:27:00 -204.355283 0.010001
BFGS: 52 16:27:00 -204.355291 0.004375
BFGS: 53 16:27:00 -204.355292 0.001244
BFGS: 54 16:27:00 -204.355292 0.000566
BFGS: 55 16:27:01 -204.355292 0.000025
BFGS: 56 16:27:01 -204.355292 0.000006
BFGS: 57 16:27:01 -204.355292 0.000001
BFGS: 58 16:27:02 -204.355292 0.000000
BFGS: 59 16:27:02 -204.355292 0.000000
BFGS: 60 16:27:02 -204.355292 0.000000
Minimization converged after 60 steps.
Maximum force component: 7.498899831015406e-09 eV/Angstrom
Maximum stress component: 2.9637582331502547e-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 = [[3.44670929e-01 3.21991569e-01 2.50000000e-01]
[6.55329071e-01 3.21991569e-01 7.50000000e-01]
[8.44670929e-01 8.21991569e-01 2.50000000e-01]
[1.55329071e-01 8.21991569e-01 7.50000000e-01]
[3.44670929e-01 1.13334282e-02 2.50000000e-01]
[6.55329071e-01 1.13334282e-02 7.50000000e-01]
[8.44670929e-01 5.11333428e-01 2.50000000e-01]
[1.55329071e-01 5.11333428e-01 7.50000000e-01]
[8.10658141e-01 1.66662499e-01 2.50000000e-01]
[1.89341859e-01 1.66662499e-01 7.50000000e-01]
[3.10658141e-01 6.66662499e-01 2.50000000e-01]
[6.89341859e-01 6.66662499e-01 7.50000000e-01]
[0.00000000e+00 9.99995832e-01 1.07614514e-33]
[5.00000000e-01 4.99995832e-01 6.05815856e-19]
[0.00000000e+00 3.33329165e-01 5.00000000e-01]
[5.00000000e-01 8.33329165e-01 5.00000000e-01]]
cellpar = Cell([[4.722220870734884, -2.535990795018664e-20, -0.008446243859181211], [4.1753864994350204e-21, 8.17913955706917, 7.701974257732555e-18], [0.007682398029950002, 2.6330837666261065e-18, 4.295161415321473]])
forces = [[ 6.12833868e-09 4.24289432e-09 5.43192029e-09]
[-6.12833868e-09 4.24289432e-09 -5.43192029e-09]
[ 6.12833868e-09 4.24289432e-09 5.43192029e-09]
[-6.12833868e-09 4.24289432e-09 -5.43192029e-09]
[-6.66006535e-09 4.02162476e-09 -2.50494999e-09]
[ 6.66006535e-09 4.02162476e-09 2.50494999e-09]
[-6.66006535e-09 4.02162476e-09 -2.50494999e-09]
[ 6.66006535e-09 4.02162476e-09 2.50494999e-09]
[ 1.48239133e-09 -7.49889983e-09 1.39548581e-09]
[-1.48239133e-09 -7.49889983e-09 -1.39548581e-09]
[ 1.48239133e-09 -7.49889983e-09 1.39548581e-09]
[-1.48239133e-09 -7.49889983e-09 -1.39548581e-09]
[ 2.31054235e-30 4.52610755e-09 4.26205759e-27]
[ 2.31054235e-30 4.52610755e-09 4.26205759e-27]
[-3.09222552e-30 -6.05734201e-09 -5.70396090e-27]
[-3.09222552e-30 -6.05734201e-09 -5.70396090e-27]]
stress = [ 2.81727061e-10 2.60491874e-10 2.96375823e-10 -5.78407659e-26
-9.69554777e-11 2.55065917e-31]
energy per atom = -12.772205730410928
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B_mC16_5_3c_ab, 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.