element(s):
['C', 'Si']
AFLOW prototype label:
AB_hR10_160_5a_5a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05]
[0.0000000e+00 0.0000000e+00 1.3337495e-01]
[0.0000000e+00 0.0000000e+00 3.9985640e-01]
[0.0000000e+00 0.0000000e+00 5.9988099e-01]
[0.0000000e+00 0.0000000e+00 8.6665943e-01]
[0.0000000e+00 0.0000000e+00 5.0012085e-02]
[0.0000000e+00 0.0000000e+00 1.8339693e-01]
[0.0000000e+00 0.0000000e+00 4.4999402e-01]
[0.0000000e+00 0.0000000e+00 6.5002301e-01]
[0.0000000e+00 0.0000000e+00 9.1667619e-01]]
spacegroup = 160
cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]]
=========================================
Step Time Energy fmax
BFGS: 0 12:12:48 -10.153610 1.806335
BFGS: 1 12:12:48 -8.771086 10.144716
BFGS: 2 12:12:48 -10.175094 1.350688
BFGS: 3 12:12:48 -9.971093 4.052112
BFGS: 4 12:12:48 -10.193721 0.366515
BFGS: 5 12:12:48 -10.147396 1.660190
BFGS: 6 12:12:48 -10.195762 0.096661
BFGS: 7 12:12:48 -10.195846 0.092044
BFGS: 8 12:12:48 -10.196481 0.086653
BFGS: 9 12:12:48 -10.196141 0.341045
BFGS: 10 12:12:48 -10.197875 0.064684
BFGS: 11 12:12:48 -10.197971 0.024594
BFGS: 12 12:12:48 -10.198078 0.034156
BFGS: 13 12:12:48 -10.198125 0.032147
BFGS: 14 12:12:48 -10.198150 0.010638
BFGS: 15 12:12:48 -10.198158 0.011730
BFGS: 16 12:12:48 -10.198172 0.019769
BFGS: 17 12:12:48 -10.198206 0.044646
BFGS: 18 12:12:48 -10.198292 0.083143
BFGS: 19 12:12:48 -10.198493 0.135215
BFGS: 20 12:12:48 -10.198895 0.185589
BFGS: 21 12:12:49 -10.199464 0.184199
BFGS: 22 12:12:49 -10.199881 0.098962
BFGS: 23 12:12:49 -10.199991 0.020729
BFGS: 24 12:12:49 -10.200000 0.000720
BFGS: 25 12:12:50 -10.200000 0.000201
BFGS: 26 12:12:50 -10.200000 0.000076
BFGS: 27 12:12:50 -10.200000 0.000056
BFGS: 28 12:12:50 -10.200000 0.000039
BFGS: 29 12:12:50 -10.200000 0.000013
BFGS: 30 12:12:51 -10.200000 0.000001
BFGS: 31 12:12:51 -10.200000 0.000000
BFGS: 32 12:12:51 -10.200000 0.000000
Minimization converged after 32 steps.
Maximum force component: 1.6382202261411294e-09 eV/Angstrom
Maximum stress component: 2.2533682865178196e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.70661645e-34 0.00000000e+00 9.99990943e-01]
[6.66666667e-01 3.33333333e-01 3.33324277e-01]
[3.33333333e-01 6.66666667e-01 6.66657610e-01]
[0.00000000e+00 0.00000000e+00 1.33324277e-01]
[6.66666667e-01 3.33333333e-01 4.66657610e-01]
[3.33333333e-01 6.66666667e-01 7.99990943e-01]
[1.93704530e-18 0.00000000e+00 3.99990943e-01]
[6.66666667e-01 3.33333333e-01 7.33324277e-01]
[3.33333333e-01 6.66666667e-01 6.66576100e-02]
[0.00000000e+00 0.00000000e+00 5.99990943e-01]
[6.66666667e-01 3.33333333e-01 9.33324277e-01]
[3.33333333e-01 6.66666667e-01 2.66657610e-01]
[0.00000000e+00 1.00000000e+00 8.66657610e-01]
[6.66666667e-01 3.33333333e-01 1.99990943e-01]
[3.33333333e-01 6.66666667e-01 5.33324277e-01]
[0.00000000e+00 0.00000000e+00 4.99909434e-02]
[6.66666667e-01 3.33333333e-01 3.83324277e-01]
[3.33333333e-01 6.66666667e-01 7.16657610e-01]
[0.00000000e+00 0.00000000e+00 1.83324277e-01]
[6.66666667e-01 3.33333333e-01 5.16657610e-01]
[3.33333333e-01 6.66666667e-01 8.49990943e-01]
[0.00000000e+00 0.00000000e+00 4.49990943e-01]
[6.66666667e-01 3.33333333e-01 7.83324277e-01]
[3.33333333e-01 6.66666667e-01 1.16657610e-01]
[0.00000000e+00 0.00000000e+00 6.49990943e-01]
[6.66666667e-01 3.33333333e-01 9.83324277e-01]
[3.33333333e-01 6.66666667e-01 3.16657610e-01]
[0.00000000e+00 1.00000000e+00 9.16657610e-01]
[6.66666667e-01 3.33333333e-01 2.49990943e-01]
[3.33333333e-01 6.66666667e-01 5.83324277e-01]]
cellpar = Cell([[3.0826991811952342, 1.6308560546625882e-18, 2.1109265665160032e-16], [-1.5413495905976171, 2.6696958031405615, 4.3501712228435333e-16], [2.58599808591661e-15, 7.867920330277502e-15, 37.75520012209608]])
forces = [[ 2.41823618e-26 7.35708092e-26 3.53043224e-10]
[ 2.41812810e-26 7.35717452e-26 3.53043224e-10]
[ 2.41812810e-26 7.35717452e-26 3.53043224e-10]
[ 5.19006190e-26 1.57908058e-25 7.57741573e-10]
[ 5.19006190e-26 1.57908058e-25 7.57741573e-10]
[ 5.19006190e-26 1.57908058e-25 7.57741573e-10]
[ 8.71454473e-26 2.65140736e-25 1.27231100e-09]
[ 8.71454473e-26 2.65140736e-25 1.27231100e-09]
[ 8.71454473e-26 2.65140736e-25 1.27231100e-09]
[ 4.66366196e-27 1.41892297e-26 6.80887939e-11]
[ 4.66366196e-27 1.41892297e-26 6.80887939e-11]
[ 4.66366196e-27 1.41892297e-26 6.80887939e-11]
[ 1.12207970e-25 3.41393667e-25 1.63822023e-09]
[ 1.12207970e-25 3.41393667e-25 1.63822023e-09]
[ 1.12207970e-25 3.41393667e-25 1.63822023e-09]
[ 2.38386901e-26 7.25294098e-26 3.48041448e-10]
[ 2.38386901e-26 7.25294098e-26 3.48041448e-10]
[ 2.38386901e-26 7.25294098e-26 3.48041448e-10]
[-8.69547406e-26 -2.64560509e-25 -1.26952671e-09]
[-8.69547406e-26 -2.64560509e-25 -1.26952671e-09]
[-8.69547406e-26 -2.64560509e-25 -1.26952671e-09]
[-1.07558148e-26 -3.27246545e-26 -1.57033349e-10]
[-1.07558148e-26 -3.27246545e-26 -1.57033349e-10]
[-1.07558148e-26 -3.27246545e-26 -1.57033349e-10]
[-1.08803861e-25 -3.31036637e-25 -1.58852072e-09]
[-1.08804942e-25 -3.31035701e-25 -1.58852072e-09]
[-1.08803861e-25 -3.31036637e-25 -1.58852072e-09]
[-9.74227128e-26 -2.96411981e-25 -1.42236548e-09]
[-9.74227128e-26 -2.96411981e-25 -1.42236548e-09]
[-9.74227128e-26 -2.96411513e-25 -1.42236548e-09]]
stress = [-2.25336829e-11 -2.25336829e-11 1.84525374e-11 -7.12285231e-26
1.25313294e-25 1.28896793e-26]
energy per atom = -0.3400000000065697
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0