element(s):
['C']
AFLOW prototype label:
A_cP20_221_gj
Parameter names:
['a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.215', '0.26228631', '0.15146094']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.26228631 0.26228631 0.26228631]
[0.5 0.15146094 0.15146094]]
spacegroup = 221
cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]]
=========================================
Step Time Energy fmax
BFGS: 0 17:33:27 -111.885023 2.190598
BFGS: 1 17:33:27 -112.528242 1.940955
BFGS: 2 17:33:27 -113.002990 1.825900
BFGS: 3 17:33:27 -113.357822 1.697945
BFGS: 4 17:33:27 -113.600311 1.578209
BFGS: 5 17:33:27 -113.794667 1.463761
BFGS: 6 17:33:27 -113.967857 1.353037
BFGS: 7 17:33:28 -114.130453 1.245291
BFGS: 8 17:33:28 -114.286285 1.140154
BFGS: 9 17:33:28 -114.436339 1.037370
BFGS: 10 17:33:29 -114.580335 0.936926
BFGS: 11 17:33:29 -114.717379 0.864338
BFGS: 12 17:33:29 -114.846325 0.830112
BFGS: 13 17:33:30 -114.965885 0.780015
BFGS: 14 17:33:30 -115.074826 0.716654
BFGS: 15 17:33:30 -115.172003 0.642206
BFGS: 16 17:33:30 -115.256406 0.558446
BFGS: 17 17:33:31 -115.327174 0.466785
BFGS: 18 17:33:31 -115.383590 0.368276
BFGS: 19 17:33:31 -115.425057 0.263519
BFGS: 20 17:33:31 -115.451047 0.152330
BFGS: 21 17:33:31 -115.460945 0.032064
BFGS: 22 17:33:32 -115.461071 0.017081
BFGS: 23 17:33:32 -115.461130 0.006925
BFGS: 24 17:33:32 -115.461164 0.001822
BFGS: 25 17:33:32 -115.461167 0.000594
BFGS: 26 17:33:32 -115.461167 0.000077
BFGS: 27 17:33:33 -115.461167 0.000003
BFGS: 28 17:33:33 -115.461167 0.000000
BFGS: 29 17:33:33 -115.461167 0.000000
BFGS: 30 17:33:33 -115.461167 0.000000
Minimization converged after 30 steps.
Maximum force component: 3.565930217774849e-09 eV/Angstrom
Maximum stress component: 1.889165808706407e-11 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', 'C', 'C', 'C', 'C']
basis = [[0.25306736 0.25306736 0.25306736]
[0.74693264 0.74693264 0.25306736]
[0.74693264 0.25306736 0.74693264]
[0.25306736 0.74693264 0.74693264]
[0.25306736 0.25306736 0.74693264]
[0.74693264 0.74693264 0.74693264]
[0.25306736 0.74693264 0.25306736]
[0.74693264 0.25306736 0.25306736]
[0.5 0.1468138 0.1468138 ]
[0.5 0.8531862 0.1468138 ]
[0.5 0.1468138 0.8531862 ]
[0.5 0.8531862 0.8531862 ]
[0.1468138 0.5 0.1468138 ]
[0.1468138 0.5 0.8531862 ]
[0.8531862 0.5 0.1468138 ]
[0.8531862 0.5 0.8531862 ]
[0.1468138 0.1468138 0.5 ]
[0.8531862 0.1468138 0.5 ]
[0.1468138 0.8531862 0.5 ]
[0.8531862 0.8531862 0.5 ]]
cellpar = Cell([[5.480383482750773, 2.346382448741598e-32, -6.903662646163547e-34], [3.599106761506543e-32, 5.480383482750773, -6.543240929284443e-18], [2.0056227426204125e-33, -6.543240929284436e-18, 5.480383482750773]])
forces = [[ 9.92295135e-12 9.92295135e-12 9.92295135e-12]
[-9.92295135e-12 -9.92295135e-12 9.92295135e-12]
[-9.92295135e-12 9.92295135e-12 -9.92295135e-12]
[ 9.92295135e-12 -9.92295135e-12 -9.92295135e-12]
[ 9.92295135e-12 9.92295135e-12 -9.92295135e-12]
[-9.92295135e-12 -9.92295135e-12 -9.92295135e-12]
[ 9.92295135e-12 -9.92295135e-12 9.92295135e-12]
[-9.92295135e-12 9.92295135e-12 9.92295135e-12]
[-2.47233696e-41 -3.56593022e-09 -3.56593022e-09]
[ 2.21133658e-41 3.56593022e-09 -3.56593022e-09]
[-2.21133658e-41 -3.56593022e-09 3.56593022e-09]
[ 2.47233696e-41 3.56593022e-09 3.56593022e-09]
[-3.56593022e-09 4.25750144e-27 -3.56593022e-09]
[-3.56593022e-09 -4.25750144e-27 3.56593022e-09]
[ 3.56593022e-09 4.25750144e-27 -3.56593022e-09]
[ 3.56593022e-09 -4.25750144e-27 3.56593022e-09]
[-3.56593022e-09 -3.56593022e-09 4.25750144e-27]
[ 3.56593022e-09 -3.56593022e-09 4.25750144e-27]
[-3.56593022e-09 3.56593022e-09 -4.25741137e-27]
[ 3.56593022e-09 3.56593022e-09 -4.25750144e-27]]
stress = [1.88916581e-11 1.88916581e-11 1.88916581e-11 7.04091192e-29
6.83986156e-35 3.24360773e-53]
energy per atom = -5.773058350289119
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0