element(s):
['Fe', 'Si']
AFLOW prototype label:
AB_cP8_198_a_a
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.423', '0.13576725', '0.84174683']
Parameter values for parameter set 1:
['4.6544', '0.13501581', '0.84886867']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Si']
representative atom coordinates = [[0.13576725 0.13576725 0.13576725]
[0.84174683 0.84174683 0.84174683]]
spacegroup = 198
cell = [[4.423, 0, 0], [0, 4.423, 0], [0, 0, 4.423]]
=========================================
Step Time Energy fmax
BFGS: 0 15:24:23 -37.683175 2.6955
BFGS: 1 15:24:23 -38.100210 1.9327
BFGS: 2 15:24:23 -38.486324 1.2043
BFGS: 3 15:24:23 -38.722014 0.5874
BFGS: 4 15:24:23 -38.818689 0.2700
BFGS: 5 15:24:23 -38.824334 0.2430
BFGS: 6 15:24:23 -38.835476 0.1418
BFGS: 7 15:24:23 -38.839792 0.0631
BFGS: 8 15:24:23 -38.840582 0.0591
BFGS: 9 15:24:23 -38.840906 0.0410
BFGS: 10 15:24:23 -38.841131 0.0223
BFGS: 11 15:24:23 -38.841227 0.0116
BFGS: 12 15:24:23 -38.841245 0.0023
BFGS: 13 15:24:23 -38.841246 0.0003
BFGS: 14 15:24:23 -38.841246 0.0000
BFGS: 15 15:24:23 -38.841246 0.0000
BFGS: 16 15:24:23 -38.841246 0.0000
BFGS: 17 15:24:23 -38.841246 0.0000
BFGS: 18 15:24:23 -38.841246 0.0000
Minimization converged after 18 steps.
Maximum force component: 3.1517342902187556e-10 eV/Angstrom
Maximum stress component: 1.7757247086129618e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si']
basis = [[0.1606103 0.1606103 0.1606103 ]
[0.3393897 0.8393897 0.6606103 ]
[0.8393897 0.6606103 0.3393897 ]
[0.6606103 0.3393897 0.8393897 ]
[0.85136739 0.85136739 0.85136739]
[0.64863261 0.14863261 0.35136739]
[0.14863261 0.35136739 0.64863261]
[0.35136739 0.64863261 0.14863261]]
cellpar = Cell([4.494881512206855, 4.494881512206855, 4.494881512206855])
forces = [[-3.15173429e-10 -3.15173429e-10 -3.15173429e-10]
[ 3.15173429e-10 3.15173429e-10 -3.15173429e-10]
[ 3.15173429e-10 -3.15173429e-10 3.15173429e-10]
[-3.15173429e-10 3.15173429e-10 3.15173429e-10]
[ 1.09147672e-10 1.09147672e-10 1.09147672e-10]
[-1.09147672e-10 -1.09147672e-10 1.09147672e-10]
[-1.09147672e-10 1.09147672e-10 -1.09147672e-10]
[ 1.09147672e-10 -1.09147672e-10 -1.09147672e-10]]
stress = [-1.77572471e-10 -1.77572471e-10 -1.77572471e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -4.855155790459528
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Si']
representative atom coordinates = [[0.13501581 0.13501581 0.13501581]
[0.84886867 0.84886867 0.84886867]]
spacegroup = 198
cell = [[4.6544, 0, 0], [0, 4.6544, 0], [0, 0, 4.6544]]
=========================================
Step Time Energy fmax
BFGS: 0 15:24:24 -37.303385 1.8939
BFGS: 1 15:24:24 -37.583569 1.5557
BFGS: 2 15:24:24 -38.018962 1.2367
BFGS: 3 15:24:24 -38.367016 1.0484
BFGS: 4 15:24:24 -38.617173 0.7843
BFGS: 5 15:24:24 -38.741470 0.4818
BFGS: 6 15:24:24 -38.765443 0.4177
BFGS: 7 15:24:24 -38.796890 0.3802
BFGS: 8 15:24:24 -38.835028 0.2085
BFGS: 9 15:24:24 -38.839807 0.0605
BFGS: 10 15:24:24 -38.840330 0.0406
BFGS: 11 15:24:24 -38.840591 0.0388
BFGS: 12 15:24:24 -38.841062 0.0266
BFGS: 13 15:24:24 -38.841215 0.0101
BFGS: 14 15:24:24 -38.841245 0.0024
BFGS: 15 15:24:24 -38.841246 0.0002
BFGS: 16 15:24:24 -38.841246 0.0000
BFGS: 17 15:24:24 -38.841246 0.0000
BFGS: 18 15:24:24 -38.841246 0.0000
Minimization converged after 18 steps.
Maximum force component: 2.7589750044761576e-09 eV/Angstrom
Maximum stress component: 1.6947093247104049e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si']
basis = [[0.1606103 0.1606103 0.1606103 ]
[0.3393897 0.8393897 0.6606103 ]
[0.8393897 0.6606103 0.3393897 ]
[0.6606103 0.3393897 0.8393897 ]
[0.85136739 0.85136739 0.85136739]
[0.64863261 0.14863261 0.35136739]
[0.14863261 0.35136739 0.64863261]
[0.35136739 0.64863261 0.14863261]]
cellpar = Cell([4.494881512312806, 4.494881512312806, 4.494881512312806])
forces = [[-2.758975e-09 -2.758975e-09 -2.758975e-09]
[ 2.758975e-09 2.758975e-09 -2.758975e-09]
[ 2.758975e-09 -2.758975e-09 2.758975e-09]
[-2.758975e-09 2.758975e-09 2.758975e-09]
[-1.261279e-09 -1.261279e-09 -1.261279e-09]
[ 1.261279e-09 1.261279e-09 -1.261279e-09]
[ 1.261279e-09 -1.261279e-09 1.261279e-09]
[-1.261279e-09 1.261279e-09 1.261279e-09]]
stress = [-1.69470932e-10 -1.69470932e-10 -1.69470932e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -4.855155790459528
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0