element(s):
['C']
AFLOW prototype label:
A_hR14_166_7c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679']
model name:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.51778493]
[0. 0. 0.672604 ]
[0. 0. 0.70814845]
[0. 0. 0.76813059]
[0. 0. 0.80367798]
[0. 0. 0.91047725]
[0. 0. 0.94657679]]
spacegroup = 166
cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]]
=========================================
Step Time Energy fmax
BFGS: 0 11:00:24 -309.320453 2.134373
BFGS: 1 11:00:24 -309.096979 4.093165
BFGS: 2 11:00:25 -309.501539 0.449861
BFGS: 3 11:00:25 -309.508259 0.364284
BFGS: 4 11:00:25 -309.514122 0.200492
BFGS: 5 11:00:26 -309.515435 0.170469
BFGS: 6 11:00:26 -309.517355 0.219957
BFGS: 7 11:00:27 -309.519955 0.230534
BFGS: 8 11:00:27 -309.523875 0.202499
BFGS: 9 11:00:27 -309.527617 0.160543
BFGS: 10 11:00:28 -309.532341 0.119696
BFGS: 11 11:00:28 -309.535793 0.060176
BFGS: 12 11:00:28 -309.537113 0.055172
BFGS: 13 11:00:29 -309.538104 0.045101
BFGS: 14 11:00:29 -309.539347 0.036388
BFGS: 15 11:00:29 -309.539869 0.016908
BFGS: 16 11:00:30 -309.539962 0.006311
BFGS: 17 11:00:30 -309.539968 0.005957
BFGS: 18 11:00:30 -309.539969 0.005727
BFGS: 19 11:00:31 -309.539973 0.004977
BFGS: 20 11:00:31 -309.539980 0.003703
BFGS: 21 11:00:31 -309.539990 0.004032
BFGS: 22 11:00:32 -309.539998 0.002566
BFGS: 23 11:00:32 -309.540000 0.000804
BFGS: 24 11:00:33 -309.540000 0.000109
BFGS: 25 11:00:33 -309.540000 0.000016
BFGS: 26 11:00:33 -309.540000 0.000004
BFGS: 27 11:00:34 -309.540000 0.000001
BFGS: 28 11:00:34 -309.540000 0.000000
BFGS: 29 11:00:34 -309.540000 0.000000
Minimization converged after 29 steps.
Maximum force component: 4.053868773075862e-09 eV/Angstrom
Maximum stress component: 2.38300830606389e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[3.44884684e-31 7.16647249e-31 5.17857143e-01]
[0.00000000e+00 1.01663372e-16 4.82142857e-01]
[6.66666667e-01 3.33333333e-01 8.51190476e-01]
[6.66666667e-01 3.33333333e-01 8.15476190e-01]
[3.33333333e-01 6.66666667e-01 1.84523810e-01]
[3.33333333e-01 6.66666667e-01 1.48809524e-01]
[4.66092001e-31 9.02862677e-31 6.72619048e-01]
[0.00000000e+00 4.57074230e-31 3.27380952e-01]
[6.66666667e-01 3.33333333e-01 5.95238095e-03]
[6.66666667e-01 3.33333333e-01 6.60714286e-01]
[3.33333333e-01 6.66666667e-01 3.39285714e-01]
[3.33333333e-01 6.66666667e-01 9.94047619e-01]
[4.73071470e-31 9.70577377e-31 7.08333333e-01]
[0.00000000e+00 3.89359529e-31 2.91666667e-01]
[6.66666667e-01 3.33333333e-01 4.16666667e-02]
[6.66666667e-01 3.33333333e-01 6.25000000e-01]
[3.33333333e-01 6.66666667e-01 3.75000000e-01]
[3.33333333e-01 6.66666667e-01 9.58333333e-01]
[5.21589483e-31 1.03829208e-30 7.67857143e-01]
[0.00000000e+00 3.24466274e-31 2.32142857e-01]
[6.66666667e-01 3.33333333e-01 1.01190476e-01]
[6.66666667e-01 3.33333333e-01 5.65476190e-01]
[3.33333333e-01 6.66666667e-01 4.34523810e-01]
[3.33333333e-01 6.66666667e-01 8.98809524e-01]
[5.25720366e-31 1.02700629e-30 8.03571429e-01]
[0.00000000e+00 2.79323141e-31 1.96428571e-01]
[6.66666667e-01 3.33333333e-01 1.36904762e-01]
[6.66666667e-01 3.33333333e-01 5.29761905e-01]
[3.33333333e-01 6.66666667e-01 4.70238095e-01]
[3.33333333e-01 6.66666667e-01 8.63095238e-01]
[6.61905772e-31 1.30915088e-30 9.10714286e-01]
[0.00000000e+00 1.10036389e-31 8.92857143e-02]
[6.66666667e-01 3.33333333e-01 2.44047619e-01]
[6.66666667e-01 3.33333333e-01 4.22619048e-01]
[3.33333333e-01 6.66666667e-01 5.77380952e-01]
[3.33333333e-01 6.66666667e-01 7.55952381e-01]
[6.69060672e-31 1.34300823e-30 9.46428571e-01]
[0.00000000e+00 7.05361466e-32 5.35714286e-02]
[6.66666667e-01 3.33333333e-01 2.79761905e-01]
[6.66666667e-01 3.33333333e-01 3.86904762e-01]
[3.33333333e-01 6.66666667e-01 6.13095238e-01]
[3.33333333e-01 6.66666667e-01 7.20238095e-01]]
cellpar = Cell([[2.522249882641147, 4.630284555378062e-20, -2.9225986769209935e-18], [-1.2611249413205734, 2.1843324730595515, -7.657089957619202e-18], [-5.0273838326807464e-17, -1.8104612141999562e-16, 43.24757651621048]])
forces = [[-9.63241640e-28 -3.46227983e-27 8.27192823e-10]
[ 9.62025709e-28 3.46208837e-27 -8.27192823e-10]
[-9.63352179e-28 -3.46208837e-27 8.27192823e-10]
[ 9.61804631e-28 3.46208837e-27 -8.27192823e-10]
[-9.63241640e-28 -3.46227983e-27 8.27192823e-10]
[ 9.62025709e-28 3.46208837e-27 -8.27192823e-10]
[ 5.96701790e-28 2.14527468e-27 -5.12546143e-10]
[-5.96950503e-28 -2.14465244e-27 5.12546143e-10]
[ 5.96259633e-28 2.14527468e-27 -5.12546143e-10]
[-5.96259633e-28 -2.14450884e-27 5.12546143e-10]
[ 5.96591251e-28 2.14508322e-27 -5.12546143e-10]
[-5.96646520e-28 -2.14517895e-27 5.12546143e-10]
[ 2.22812869e-28 8.02806819e-28 -1.91862766e-10]
[-2.23033947e-28 -8.03285468e-28 1.91862766e-10]
[ 2.22909590e-28 8.02711090e-28 -1.91862766e-10]
[-2.24139338e-28 -8.02806819e-28 1.91862766e-10]
[ 2.22868138e-28 8.02711090e-28 -1.91862766e-10]
[-2.24194608e-28 -8.02902549e-28 1.91862766e-10]
[-3.33602617e-27 -1.20164671e-26 2.87035435e-09]
[ 3.33558402e-27 1.20172330e-26 -2.87035435e-09]
[-3.33469970e-27 -1.20172330e-26 2.87035435e-09]
[ 3.33580509e-27 1.20168501e-26 -2.87035435e-09]
[-3.33525240e-27 -1.20170415e-26 2.87035435e-09]
[ 3.33514186e-27 1.20174244e-26 -2.87035435e-09]
[-4.71270579e-27 -1.69702147e-26 4.05386877e-09]
[ 4.71364538e-27 1.69705019e-26 -4.05386877e-09]
[-4.71242945e-27 -1.69703104e-26 4.05386877e-09]
[ 4.71359011e-27 1.69702147e-26 -4.05386877e-09]
[-4.71314795e-27 -1.69702147e-26 4.05386877e-09]
[ 4.71414280e-27 1.69700232e-26 -4.05386877e-09]
[ 3.28146789e-27 1.18172205e-26 -2.82285058e-09]
[-3.28290490e-27 -1.18176034e-26 2.82285058e-09]
[ 3.28146789e-27 1.18172205e-26 -2.82285058e-09]
[-3.27969926e-27 -1.18187522e-26 2.82285058e-09]
[ 3.28080466e-27 1.18160718e-26 -2.82285058e-09]
[-3.27958873e-27 -1.18185607e-26 2.82285058e-09]
[-2.11125763e-27 -7.60189153e-27 1.81591529e-09]
[ 2.11123000e-27 7.60134109e-27 -1.81591529e-09]
[-2.11135435e-27 -7.60191546e-27 1.81591529e-09]
[ 2.11105037e-27 7.60172400e-27 -1.81591529e-09]
[-2.11138199e-27 -7.60191546e-27 1.81591529e-09]
[ 2.11138199e-27 7.60114963e-27 -1.81591529e-09]]
stress = [-2.38300831e-10 -2.38300831e-10 -4.49179651e-11 -7.05115815e-27
9.83123370e-27 1.20255631e-26]
energy per atom = -7.3699999999872094
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0