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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 15:45:50 -192.803808 11.536808
BFGS: 1 15:45:50 -194.484673 11.155130
BFGS: 2 15:45:50 -195.958206 10.782906
BFGS: 3 15:45:50 -197.341888 10.417282
BFGS: 4 15:45:50 -198.661261 10.038531
BFGS: 5 15:45:50 -199.922762 9.652397
BFGS: 6 15:45:50 -201.119048 9.249791
BFGS: 7 15:45:51 -202.243062 8.839880
BFGS: 8 15:45:51 -203.295745 8.416009
BFGS: 9 15:45:51 -204.274618 8.013931
BFGS: 10 15:45:51 -205.178834 7.589255
BFGS: 11 15:45:51 -206.010014 7.142480
BFGS: 12 15:45:51 -206.766042 6.666957
BFGS: 13 15:45:51 -207.448239 6.177485
BFGS: 14 15:45:51 -208.057580 5.646745
BFGS: 15 15:45:51 -208.595065 5.101731
BFGS: 16 15:45:51 -209.060720 4.520019
BFGS: 17 15:45:51 -209.456561 3.918068
BFGS: 18 15:45:51 -209.782649 3.273097
BFGS: 19 15:45:52 -210.041203 2.618136
BFGS: 20 15:45:52 -210.233148 1.915123
BFGS: 21 15:45:52 -210.361934 1.223983
BFGS: 22 15:45:52 -210.430291 0.489897
BFGS: 23 15:45:52 -210.447017 0.739174
BFGS: 24 15:45:52 -210.454413 0.686230
BFGS: 25 15:45:52 -210.463019 0.527048
BFGS: 26 15:45:52 -210.479117 0.150401
BFGS: 27 15:45:52 -210.480432 0.088385
BFGS: 28 15:45:52 -210.480708 0.089693
BFGS: 29 15:45:52 -210.481303 0.076606
BFGS: 30 15:45:52 -210.482104 0.122496
BFGS: 31 15:45:52 -210.482733 0.093003
BFGS: 32 15:45:52 -210.482965 0.030145
BFGS: 33 15:45:52 -210.483006 0.005577
BFGS: 34 15:45:53 -210.483011 0.004046
BFGS: 35 15:45:53 -210.483012 0.001543
BFGS: 36 15:45:53 -210.483012 0.000185
BFGS: 37 15:45:53 -210.483012 0.000015
BFGS: 38 15:45:53 -210.483012 0.000005
BFGS: 39 15:45:53 -210.483012 0.000001
BFGS: 40 15:45:53 -210.483012 0.000000
BFGS: 41 15:45:53 -210.483012 0.000000
BFGS: 42 15:45:53 -210.483012 0.000000
Minimization converged after 42 steps.
Maximum force component: 9.726941200898736e-09 eV/Angstrom
Maximum stress component: 3.347246301992982e-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 = [[0.88158806 0.25 0.55952515]
[0.61841194 0.75 0.05952515]
[0.11841194 0.75 0.44047485]
[0.38158806 0.25 0.94047485]
[0.0285514 0.25 0.13204291]
[0.4714486 0.75 0.63204291]
[0.9714486 0.75 0.86795709]
[0.5285514 0.25 0.36795709]
[0.8172753 0.9407744 0.34704943]
[0.6827247 0.0592256 0.84704943]
[0.1827247 0.4407744 0.65295057]
[0.3172753 0.5592256 0.15295057]
[0.1827247 0.0592256 0.65295057]
[0.3172753 0.9407744 0.15295057]
[0.8172753 0.5592256 0.34704943]
[0.6827247 0.4407744 0.84704943]]
cellpar = Cell([[5.206732963646588, -1.3466217542494792e-35, 0.0], [-9.129857134567492e-37, 6.507648417782872, 0.0], [0.0, 0.0, 4.438984717184038]])
forces = [[ 9.72694120e-09 1.28340736e-30 -3.92331774e-09]
[-9.72694120e-09 2.51568704e-44 -3.92331774e-09]
[-9.72694120e-09 2.51568704e-44 3.92331774e-09]
[ 9.72694120e-09 -5.13362942e-30 3.92331774e-09]
[ 3.80825553e-10 6.41703678e-30 7.54364426e-10]
[-3.80825553e-10 9.84932351e-46 7.54364426e-10]
[-3.80825553e-10 9.84932351e-46 -7.54364426e-10]
[ 3.80825553e-10 -6.41703678e-30 -7.54364426e-10]
[-6.02906401e-09 4.87969326e-09 -7.25271520e-10]
[ 6.02906401e-09 -4.87969326e-09 -7.25271520e-10]
[ 6.02906401e-09 4.87969326e-09 7.25271520e-10]
[-6.02906401e-09 -4.87969326e-09 7.25271520e-10]
[ 6.02906401e-09 -4.87969326e-09 7.25271520e-10]
[-6.02906401e-09 4.87969326e-09 7.25271520e-10]
[-6.02906401e-09 -4.87969326e-09 -7.25271520e-10]
[ 6.02906401e-09 4.87969326e-09 -7.25271520e-10]]
stress = [-3.34724630e-10 -6.67114144e-12 1.99602729e-10 0.00000000e+00
0.00000000e+00 -2.32815048e-32]
energy per atom = -13.15518826204261
===============================================
==== 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 15:45:56 -181.590467 10.536481
BFGS: 1 15:45:56 -183.905272 10.777166
BFGS: 2 15:45:56 -185.734919 10.935003
BFGS: 3 15:45:56 -187.330439 10.929428
BFGS: 4 15:45:56 -188.829479 10.909363
BFGS: 5 15:45:57 -190.251426 10.852567
BFGS: 6 15:45:57 -191.618543 10.773800
BFGS: 7 15:45:57 -192.937777 10.677846
BFGS: 8 15:45:57 -194.213475 10.561741
BFGS: 9 15:45:57 -195.445756 10.426562
BFGS: 10 15:45:57 -196.633513 10.273983
BFGS: 11 15:45:57 -197.773777 10.099510
BFGS: 12 15:45:57 -198.863785 9.907909
BFGS: 13 15:45:57 -199.900758 9.691263
BFGS: 14 15:45:57 -200.883442 9.455492
BFGS: 15 15:45:57 -201.809853 9.194527
BFGS: 16 15:45:57 -202.680792 8.926769
BFGS: 17 15:45:57 -203.496142 8.633647
BFGS: 18 15:45:57 -204.257994 8.319858
BFGS: 19 15:45:57 -204.966857 7.986073
BFGS: 20 15:45:57 -205.624010 7.636166
BFGS: 21 15:45:57 -206.231263 7.271951
BFGS: 22 15:45:57 -206.790230 6.897597
BFGS: 23 15:45:57 -207.302228 6.502772
BFGS: 24 15:45:57 -207.769196 6.099080
BFGS: 25 15:45:57 -208.192283 5.674668
BFGS: 26 15:45:57 -208.573414 5.251722
BFGS: 27 15:45:57 -208.913655 4.797507
BFGS: 28 15:45:57 -209.213809 4.327935
BFGS: 29 15:45:57 -209.475371 3.845771
BFGS: 30 15:45:57 -209.699165 3.346725
BFGS: 31 15:45:57 -209.886942 2.834153
BFGS: 32 15:45:57 -210.039626 2.304062
BFGS: 33 15:45:57 -210.159683 1.778449
BFGS: 34 15:45:57 -210.247709 1.212503
BFGS: 35 15:45:58 -210.307613 0.703461
BFGS: 36 15:45:58 -210.343330 0.961823
BFGS: 37 15:45:58 -210.363111 1.185517
BFGS: 38 15:45:58 -210.380145 1.132353
BFGS: 39 15:45:58 -210.415566 0.931055
BFGS: 40 15:45:58 -210.446649 0.609505
BFGS: 41 15:45:58 -210.466184 0.278573
BFGS: 42 15:45:58 -210.473922 0.247988
BFGS: 43 15:45:58 -210.476547 0.259173
BFGS: 44 15:45:58 -210.480138 0.211476
BFGS: 45 15:45:58 -210.481368 0.151029
BFGS: 46 15:45:58 -210.482252 0.079994
BFGS: 47 15:45:58 -210.482706 0.072725
BFGS: 48 15:45:59 -210.482929 0.046788
BFGS: 49 15:45:59 -210.482995 0.020253
BFGS: 50 15:45:59 -210.483009 0.005126
BFGS: 51 15:45:59 -210.483012 0.001291
BFGS: 52 15:45:59 -210.483012 0.000419
BFGS: 53 15:45:59 -210.483012 0.000041
BFGS: 54 15:45:59 -210.483012 0.000004
BFGS: 55 15:45:59 -210.483012 0.000001
BFGS: 56 15:45:59 -210.483012 0.000000
BFGS: 57 15:46:00 -210.483012 0.000000
BFGS: 58 15:46:00 -210.483012 0.000000
Minimization converged after 58 steps.
Maximum force component: 6.1938637516234895e-09 eV/Angstrom
Maximum stress component: 1.384468514991918e-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 = [[0.38158806 0.25 0.55952515]
[0.11841194 0.75 0.05952515]
[0.61841194 0.75 0.44047485]
[0.88158806 0.25 0.94047485]
[0.0285514 0.25 0.36795709]
[0.4714486 0.75 0.86795709]
[0.9714486 0.75 0.63204291]
[0.5285514 0.25 0.13204291]
[0.8172753 0.9407744 0.15295057]
[0.6827247 0.0592256 0.65295057]
[0.1827247 0.4407744 0.84704943]
[0.3172753 0.5592256 0.34704943]
[0.1827247 0.0592256 0.84704943]
[0.3172753 0.9407744 0.34704943]
[0.8172753 0.5592256 0.15295057]
[0.6827247 0.4407744 0.65295057]]
cellpar = Cell([[5.206732963789453, 5.5780323949138485e-36, 0.0], [8.469614023194165e-36, 6.507648417610015, 0.0], [0.0, 0.0, 4.438984717115488]])
forces = [[-1.49149162e-09 -7.05874045e-30 -1.57177558e-09]
[ 1.49149162e-09 1.59785198e-45 -1.57177558e-09]
[ 1.49149162e-09 -5.13362942e-30 1.57177558e-09]
[-1.49149162e-09 -5.77533310e-30 1.57177558e-09]
[ 1.97988209e-09 2.12107026e-45 -6.19386375e-09]
[-1.97988209e-09 -2.12107026e-45 -6.19386375e-09]
[-1.97988209e-09 -2.12107026e-45 6.19386375e-09]
[ 1.97988209e-09 2.12107026e-45 6.19386375e-09]
[ 1.86294413e-09 -8.56887489e-10 2.49985237e-09]
[-1.86294413e-09 8.56887489e-10 2.49985237e-09]
[-1.86294413e-09 -8.56887489e-10 -2.49985237e-09]
[ 1.86294413e-09 8.56887489e-10 -2.49985237e-09]
[-1.86294413e-09 8.56887489e-10 -2.49985237e-09]
[ 1.86294413e-09 -8.56887489e-10 -2.49985237e-09]
[ 1.86294413e-09 8.56887489e-10 2.49985237e-09]
[-1.86294413e-09 -8.56887489e-10 2.49985237e-09]]
stress = [-1.38446851e-10 -1.95876126e-11 -1.17663504e-11 0.00000000e+00
0.00000000e+00 -4.65630096e-32]
energy per atom = -13.15518826204266
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0