element(s):
['C', 'Fe']
AFLOW prototype label:
AB3_oP16_62_c_cd
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['5.5819', '1.2548953', '0.8153317', '0.87935833', '0.56538952', '0.033374357', '0.1447984', '0.82176834', '0.9394567', '0.34163619']
Parameter values for parameter set 1:
['5.3664', '1.2922443', '0.93984794', '0.35738638', '0.54444402', '0.046892097', '0.3121214', '0.81680202', '0.93061887', '0.16103236']
model name:
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe', 'Fe']
representative atom coordinates = [[0.87935833 0.25 0.56538952]
[0.03337436 0.25 0.1447984 ]
[0.82176834 0.9394567 0.34163619]]
spacegroup = 62
cell = [[5.5819, 0, 0], [0, 7.0047, 0], [0, 0, 4.5511]]
=========================================
Step Time Energy fmax
BFGS: 0 12:33:40 -77.044095 1.850168
BFGS: 1 12:33:40 -77.219294 1.823351
BFGS: 2 12:33:40 -77.532242 1.695266
BFGS: 3 12:33:41 -77.805686 1.532993
BFGS: 4 12:33:41 -78.042156 1.466115
BFGS: 5 12:33:41 -78.247801 1.383438
BFGS: 6 12:33:41 -78.425957 1.289244
BFGS: 7 12:33:41 -78.579681 1.186788
BFGS: 8 12:33:41 -78.712544 1.078099
BFGS: 9 12:33:41 -78.828528 0.965858
BFGS: 10 12:33:41 -78.931683 0.853044
BFGS: 11 12:33:42 -79.025598 0.742017
BFGS: 12 12:33:42 -79.112992 0.722949
BFGS: 13 12:33:42 -79.195626 0.755754
BFGS: 14 12:33:42 -79.274373 0.770488
BFGS: 15 12:33:42 -79.349250 0.765019
BFGS: 16 12:33:42 -79.419620 0.735093
BFGS: 17 12:33:42 -79.484580 0.670999
BFGS: 18 12:33:43 -79.542274 0.551865
BFGS: 19 12:33:43 -79.588385 0.332421
BFGS: 20 12:33:43 -79.611097 0.218400
BFGS: 21 12:33:43 -79.620083 0.182832
BFGS: 22 12:33:43 -79.629255 0.093857
BFGS: 23 12:33:43 -79.630108 0.076408
BFGS: 24 12:33:43 -79.632062 0.068656
BFGS: 25 12:33:43 -79.632591 0.052880
BFGS: 26 12:33:44 -79.632850 0.039698
BFGS: 27 12:33:44 -79.633033 0.033512
BFGS: 28 12:33:44 -79.633291 0.034893
BFGS: 29 12:33:44 -79.633542 0.030264
BFGS: 30 12:33:44 -79.633787 0.030891
BFGS: 31 12:33:44 -79.634010 0.031592
BFGS: 32 12:33:44 -79.634215 0.028077
BFGS: 33 12:33:44 -79.634392 0.023339
BFGS: 34 12:33:45 -79.634571 0.031438
BFGS: 35 12:33:45 -79.634809 0.035422
BFGS: 36 12:33:45 -79.635130 0.033239
BFGS: 37 12:33:45 -79.635442 0.035743
BFGS: 38 12:33:45 -79.635636 0.030752
BFGS: 39 12:33:45 -79.635741 0.023664
BFGS: 40 12:33:45 -79.635826 0.023632
BFGS: 41 12:33:46 -79.635916 0.022671
BFGS: 42 12:33:46 -79.635990 0.018040
BFGS: 43 12:33:46 -79.636044 0.013116
BFGS: 44 12:33:46 -79.636095 0.013841
BFGS: 45 12:33:46 -79.636148 0.015078
BFGS: 46 12:33:46 -79.636195 0.014083
BFGS: 47 12:33:46 -79.636232 0.015204
BFGS: 48 12:33:47 -79.636274 0.018198
BFGS: 49 12:33:47 -79.636339 0.019797
BFGS: 50 12:33:47 -79.636432 0.017537
BFGS: 51 12:33:47 -79.636524 0.012169
BFGS: 52 12:33:47 -79.636580 0.010743
BFGS: 53 12:33:47 -79.636605 0.006413
BFGS: 54 12:33:47 -79.636617 0.002779
BFGS: 55 12:33:47 -79.636621 0.001306
BFGS: 56 12:33:48 -79.636622 0.000275
BFGS: 57 12:33:48 -79.636622 0.000056
BFGS: 58 12:33:48 -79.636622 0.000005
BFGS: 59 12:33:48 -79.636622 0.000001
BFGS: 60 12:33:48 -79.636622 0.000000
BFGS: 61 12:33:48 -79.636622 0.000000
Minimization converged after 61 steps.
Maximum force component: 8.283853364550455e-09 eV/Angstrom
Maximum stress component: 7.108844673902404e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.87986478 0.25 0.57409213]
[0.62013522 0.75 0.07409213]
[0.12013522 0.75 0.42590787]
[0.37986478 0.25 0.92590787]
[0.03819663 0.25 0.14328865]
[0.46180337 0.75 0.64328865]
[0.96180337 0.75 0.85671135]
[0.53819663 0.25 0.35671135]
[0.82196774 0.93593587 0.34534492]
[0.67803226 0.06406413 0.84534492]
[0.17803226 0.43593587 0.65465508]
[0.32196774 0.56406413 0.15465508]
[0.17803226 0.06406413 0.65465508]
[0.32196774 0.93593587 0.15465508]
[0.82196774 0.56406413 0.34534492]
[0.67803226 0.43593587 0.84534492]]
cellpar = Cell([[5.2264109063968975, 4.0640328217429384e-36, 0.0], [-9.826677009644136e-36, 6.719750765443248, 0.0], [0.0, 0.0, 4.294651685776764]])
forces = [[-1.76993514e-09 8.28273230e-31 4.91658234e-09]
[ 1.76993514e-09 -3.31309292e-31 4.91658234e-09]
[ 1.76993514e-09 3.31309292e-31 -4.91658234e-09]
[-1.76993514e-09 7.45445907e-31 -4.91658234e-09]
[ 3.41658510e-10 -3.31309292e-31 -6.15586593e-09]
[-3.41658510e-10 -2.65672069e-46 -6.15586593e-09]
[-3.41658510e-10 -2.65672069e-46 6.15586593e-09]
[ 3.41658510e-10 8.28273230e-32 6.15586593e-09]
[-3.30366339e-09 8.28385336e-09 -5.79846069e-10]
[ 3.30366339e-09 -8.28385336e-09 -5.79846069e-10]
[ 3.30366339e-09 8.28385336e-09 5.79846069e-10]
[-3.30366339e-09 -8.28385336e-09 5.79846069e-10]
[ 3.30366339e-09 -8.28385336e-09 5.79846069e-10]
[-3.30366339e-09 8.28385336e-09 5.79846069e-10]
[-3.30366339e-09 -8.28385336e-09 -5.79846069e-10]
[ 3.30366339e-09 8.28385336e-09 -5.79846069e-10]]
stress = [-4.59135282e-10 -4.85569255e-10 -7.10884467e-10 0.00000000e+00
0.00000000e+00 2.80771957e-33]
energy per atom = -4.977288878444174
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe', 'Fe']
representative atom coordinates = [[0.35738638 0.25 0.54444402]
[0.0468921 0.25 0.3121214 ]
[0.81680202 0.93061887 0.16103236]]
spacegroup = 62
cell = [[5.3664, 0, 0], [0, 6.9347, 0], [0, 0, 5.0436]]
=========================================
Step Time Energy fmax
BFGS: 0 12:34:01 -75.735674 2.292408
BFGS: 1 12:34:01 -75.920316 2.264251
BFGS: 2 12:34:01 -76.194696 2.218845
BFGS: 3 12:34:01 -76.459903 2.170442
BFGS: 4 12:34:01 -76.715545 2.119071
BFGS: 5 12:34:01 -76.961268 2.064810
BFGS: 6 12:34:01 -77.196771 2.007789
BFGS: 7 12:34:02 -77.421813 1.948176
BFGS: 8 12:34:02 -77.636206 1.886162
BFGS: 9 12:34:02 -77.839828 1.821945
BFGS: 10 12:34:02 -78.032616 1.755719
BFGS: 11 12:34:02 -78.214563 1.687659
BFGS: 12 12:34:02 -78.385704 1.617918
BFGS: 13 12:34:02 -78.546115 1.546623
BFGS: 14 12:34:02 -78.695901 1.473878
BFGS: 15 12:34:03 -78.835192 1.399770
BFGS: 16 12:34:03 -78.964136 1.324370
BFGS: 17 12:34:03 -79.082895 1.247740
BFGS: 18 12:34:03 -79.191640 1.169934
BFGS: 19 12:34:03 -79.290555 1.091003
BFGS: 20 12:34:03 -79.379832 1.010999
BFGS: 21 12:34:03 -79.459677 0.929978
BFGS: 22 12:34:04 -79.530317 0.848005
BFGS: 23 12:34:04 -79.592004 0.765169
BFGS: 24 12:34:04 -79.645030 0.681592
BFGS: 25 12:34:04 -79.689741 0.597454
BFGS: 26 12:34:04 -79.726570 0.513031
BFGS: 27 12:34:04 -79.756089 0.428759
BFGS: 28 12:34:04 -79.779112 0.345368
BFGS: 29 12:34:04 -79.796888 0.273787
BFGS: 30 12:34:05 -79.811510 0.325546
BFGS: 31 12:34:05 -79.826501 0.351810
BFGS: 32 12:34:05 -79.846004 0.329720
BFGS: 33 12:34:05 -79.868823 0.236309
BFGS: 34 12:34:05 -79.885109 0.173093
BFGS: 35 12:34:05 -79.893230 0.198803
BFGS: 36 12:34:06 -79.900515 0.212513
BFGS: 37 12:34:06 -79.908572 0.181497
BFGS: 38 12:34:06 -79.913755 0.114195
BFGS: 39 12:34:06 -79.915988 0.095985
BFGS: 40 12:34:06 -79.917410 0.112343
BFGS: 41 12:34:06 -79.919559 0.121078
BFGS: 42 12:34:06 -79.923017 0.113711
BFGS: 43 12:34:06 -79.927131 0.082502
BFGS: 44 12:34:07 -79.930163 0.085084
BFGS: 45 12:34:07 -79.931705 0.061239
BFGS: 46 12:34:07 -79.932543 0.032216
BFGS: 47 12:34:07 -79.933064 0.031774
BFGS: 48 12:34:07 -79.933367 0.025588
BFGS: 49 12:34:07 -79.933606 0.027188
BFGS: 50 12:34:07 -79.933897 0.025801
BFGS: 51 12:34:08 -79.934216 0.020423
BFGS: 52 12:34:08 -79.934411 0.015438
BFGS: 53 12:34:08 -79.934462 0.008341
BFGS: 54 12:34:08 -79.934468 0.004436
BFGS: 55 12:34:08 -79.934470 0.003011
BFGS: 56 12:34:08 -79.934473 0.002456
BFGS: 57 12:34:08 -79.934475 0.002367
BFGS: 58 12:34:08 -79.934476 0.001705
BFGS: 59 12:34:08 -79.934476 0.001826
BFGS: 60 12:34:09 -79.934476 0.001888
BFGS: 61 12:34:09 -79.934477 0.001915
BFGS: 62 12:34:09 -79.934477 0.001878
BFGS: 63 12:34:09 -79.934478 0.001919
BFGS: 64 12:34:09 -79.934479 0.001957
BFGS: 65 12:34:09 -79.934480 0.001605
BFGS: 66 12:34:09 -79.934480 0.001304
BFGS: 67 12:34:09 -79.934480 0.001130
BFGS: 68 12:34:10 -79.934481 0.000917
BFGS: 69 12:34:10 -79.934481 0.000528
BFGS: 70 12:34:10 -79.934481 0.000156
BFGS: 71 12:34:10 -79.934481 0.000021
BFGS: 72 12:34:10 -79.934481 0.000002
BFGS: 73 12:34:10 -79.934481 0.000000
BFGS: 74 12:34:10 -79.934481 0.000000
BFGS: 75 12:34:11 -79.934481 0.000000
BFGS: 76 12:34:11 -79.934481 0.000000
Minimization converged after 76 steps.
Maximum force component: 4.144503833522626e-09 eV/Angstrom
Maximum stress component: 1.4081483602376242e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.37298239 0.25 0.54293563]
[0.12701761 0.75 0.04293563]
[0.62701761 0.75 0.45706437]
[0.87298239 0.25 0.95706437]
[0.04831223 0.25 0.33415799]
[0.45168777 0.75 0.83415799]
[0.95168777 0.75 0.66584201]
[0.54831223 0.25 0.16584201]
[0.82533168 0.93182408 0.17401405]
[0.67466832 0.06817592 0.67401405]
[0.17466832 0.43182408 0.82598595]
[0.32533168 0.56817592 0.32598595]
[0.17466832 0.06817592 0.82598595]
[0.32533168 0.93182408 0.32598595]
[0.82533168 0.56817592 0.17401405]
[0.67466832 0.43182408 0.67401405]]
cellpar = Cell([[5.087805142116914, -7.205621551483808e-37, 0.0], [2.6762837520220783e-37, 6.669750064697294, 0.0], [0.0, 0.0, 4.469727243771558]])
forces = [[-2.04168672e-09 -4.11055084e-32 2.50587764e-09]
[ 2.04168672e-09 -2.89154585e-46 2.50587764e-09]
[ 2.04168672e-09 -2.89154585e-46 -2.50587764e-09]
[-2.04168672e-09 2.05527542e-32 -2.50587764e-09]
[ 2.28824513e-09 -3.24073505e-46 4.14450383e-09]
[-2.28824513e-09 1.64422034e-31 4.14450383e-09]
[-2.28824513e-09 -3.69949575e-31 -4.14450383e-09]
[ 2.28824513e-09 3.28844067e-31 -4.14450383e-09]
[ 3.81301428e-10 -2.60887628e-09 -1.05476271e-09]
[-3.81301428e-10 2.60887628e-09 -1.05476271e-09]
[-3.81301428e-10 -2.60887628e-09 1.05476271e-09]
[ 3.81301428e-10 2.60887628e-09 1.05476271e-09]
[-3.81301428e-10 2.60887628e-09 1.05476271e-09]
[ 3.81301428e-10 -2.60887628e-09 1.05476271e-09]
[ 3.81301428e-10 2.60887628e-09 -1.05476271e-09]
[-3.81301428e-10 -2.60887628e-09 -1.05476271e-09]]
stress = [ 1.67699369e-11 5.19254020e-11 -1.40814836e-10 0.00000000e+00
0.00000000e+00 2.90773447e-48]
energy per atom = -4.99590507444615
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0