element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 21:10:38 -112.473480 7.721320
BFGS: 1 21:10:38 -112.417983 10.552387
BFGS: 2 21:10:38 -112.841828 7.074610
BFGS: 3 21:10:38 -112.426956 11.364337
BFGS: 4 21:10:38 -113.609111 1.841600
BFGS: 5 21:10:38 -113.684837 1.733456
BFGS: 6 21:10:38 -113.764954 0.802790
BFGS: 7 21:10:38 -113.795643 0.802963
BFGS: 8 21:10:38 -113.854782 0.709900
BFGS: 9 21:10:38 -113.900214 0.595054
BFGS: 10 21:10:38 -113.939190 0.508083
BFGS: 11 21:10:38 -113.974928 0.494237
BFGS: 12 21:10:39 -114.008717 0.457024
BFGS: 13 21:10:39 -114.040773 0.415092
BFGS: 14 21:10:39 -114.070808 0.389783
BFGS: 15 21:10:39 -114.098620 0.369324
BFGS: 16 21:10:39 -114.124967 0.336687
BFGS: 17 21:10:39 -114.152253 0.368579
BFGS: 18 21:10:39 -114.183216 0.472267
BFGS: 19 21:10:39 -114.218504 0.631091
BFGS: 20 21:10:39 -114.258100 0.843312
BFGS: 21 21:10:39 -114.303516 1.121333
BFGS: 22 21:10:39 -114.361049 1.454121
BFGS: 23 21:10:39 -114.434285 1.626138
BFGS: 24 21:10:39 -114.548698 1.511011
BFGS: 25 21:10:39 -114.705380 1.585831
BFGS: 26 21:10:39 -114.869383 1.693360
BFGS: 27 21:10:39 -115.006061 1.655281
BFGS: 28 21:10:39 -115.130190 1.523893
BFGS: 29 21:10:39 -115.238473 1.360528
BFGS: 30 21:10:39 -115.340677 1.014474
BFGS: 31 21:10:39 -115.408298 1.049122
BFGS: 32 21:10:39 -115.468985 0.999792
BFGS: 33 21:10:39 -115.530968 1.356193
BFGS: 34 21:10:39 -115.589013 1.050511
BFGS: 35 21:10:39 -115.644984 0.968401
BFGS: 36 21:10:39 -115.705940 0.880091
BFGS: 37 21:10:39 -115.761518 0.770456
BFGS: 38 21:10:39 -115.812017 0.671584
BFGS: 39 21:10:39 -115.853681 0.700700
BFGS: 40 21:10:39 -115.892489 0.750404
BFGS: 41 21:10:39 -115.930681 0.873942
BFGS: 42 21:10:39 -115.968198 0.955277
BFGS: 43 21:10:39 -116.004528 0.934951
BFGS: 44 21:10:39 -116.038421 0.884126
BFGS: 45 21:10:39 -116.068866 0.757041
BFGS: 46 21:10:39 -116.094577 0.607244
BFGS: 47 21:10:39 -116.114538 0.407979
BFGS: 48 21:10:39 -116.127901 0.253257
BFGS: 49 21:10:39 -116.133982 0.230234
BFGS: 50 21:10:39 -116.136694 0.226418
BFGS: 51 21:10:39 -116.143427 0.277653
BFGS: 52 21:10:39 -116.147986 0.356045
BFGS: 53 21:10:39 -116.156387 0.232826
BFGS: 54 21:10:39 -116.162334 0.270973
BFGS: 55 21:10:39 -116.166501 0.217290
BFGS: 56 21:10:39 -116.168587 0.124974
BFGS: 57 21:10:39 -116.169367 0.082723
BFGS: 58 21:10:39 -116.169760 0.066951
BFGS: 59 21:10:39 -116.169973 0.046648
BFGS: 60 21:10:39 -116.170018 0.018268
BFGS: 61 21:10:39 -116.170022 0.003571
BFGS: 62 21:10:39 -116.170022 0.001491
BFGS: 63 21:10:39 -116.170022 0.000798
BFGS: 64 21:10:39 -116.170022 0.000216
BFGS: 65 21:10:39 -116.170022 0.000042
BFGS: 66 21:10:39 -116.170022 0.000004
BFGS: 67 21:10:39 -116.170022 0.000001
BFGS: 68 21:10:39 -116.170022 0.000000
BFGS: 69 21:10:39 -116.170022 0.000000
BFGS: 70 21:10:39 -116.170022 0.000000
Minimization converged after 70 steps.
Maximum force component: 3.3715682790101448e-09 eV/Angstrom
Maximum stress component: 1.4844230129681596e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.802923 0.25 0.99627286]
[0.697077 0.75 0.49627286]
[0.197077 0.75 0.00372714]
[0.302923 0.25 0.50372714]
[0.23005777 0.25 0.8216007 ]
[0.26994223 0.75 0.3216007 ]
[0.76994223 0.75 0.1783993 ]
[0.73005777 0.25 0.6783993 ]
[0.49616652 0.25 0.9190528 ]
[0.00383348 0.75 0.4190528 ]
[0.50383348 0.75 0.0809472 ]
[0.99616652 0.25 0.5809472 ]
[0.4695077 0.25 0.57542958]
[0.0304923 0.75 0.07542958]
[0.5304923 0.75 0.42457042]
[0.9695077 0.25 0.92457042]]
cellpar = Cell([[9.24764067854452, 9.46481946392775e-35, 0.0], [1.4453029357836203e-35, 2.5538879167604223, 0.0], [0.0, 0.0, 4.2894266161481145]])
forces = [[ 1.39733872e-09 -4.02932467e-30 -4.19942087e-10]
[-1.39733872e-09 4.02932467e-30 -4.19942087e-10]
[-1.39733872e-09 -1.43015491e-44 4.19942087e-10]
[ 1.39733872e-09 -4.02932467e-30 4.19942087e-10]
[ 5.24980483e-10 4.02932467e-30 -3.73198061e-10]
[-5.24980483e-10 4.02932467e-30 -3.73198061e-10]
[-5.24980483e-10 -5.37309533e-45 3.73198061e-10]
[ 5.24980483e-10 -4.02932467e-30 3.73198061e-10]
[-2.26286899e-09 -2.31601197e-44 -1.47901583e-09]
[ 2.26286899e-09 2.31601197e-44 -1.47901583e-09]
[ 2.26286899e-09 2.31601197e-44 1.47901583e-09]
[-2.26286899e-09 -2.31601197e-44 1.47901583e-09]
[-3.37156828e-09 -3.45074881e-44 -3.18551745e-09]
[ 3.37156828e-09 3.45074881e-44 -3.18551745e-09]
[ 3.37156828e-09 3.45074881e-44 3.18551745e-09]
[-3.37156828e-09 -3.45074881e-44 3.18551745e-09]]
stress = [ 1.48442301e-10 2.47466522e-11 -2.24021803e-11 0.00000000e+00
0.00000000e+00 -8.29387475e-46]
energy per atom = -7.260626394972765
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0