element(s):
['Si']
AFLOW prototype label:
A_hP40_191_hjmno
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.61228571]
[0.75779551 0. 0. ]
[0.86747065 0.7349413 0.5 ]
[0.38051764 0. 0.81323099]
[0.79060657 0.58121314 0.68780964]]
spacegroup = 191
cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]]
=========================================
Step Time Energy fmax
BFGS: 0 14:22:45 -181.729859 2.640349
BFGS: 1 14:22:46 -181.686988 3.413319
BFGS: 2 14:22:46 -182.166380 0.972644
BFGS: 3 14:22:46 -182.167009 1.232637
BFGS: 4 14:22:47 -182.192912 0.213587
BFGS: 5 14:22:47 -182.196428 0.149422
BFGS: 6 14:22:47 -182.199896 0.131761
BFGS: 7 14:22:47 -182.204438 0.121506
BFGS: 8 14:22:47 -182.205503 0.120851
BFGS: 9 14:22:47 -182.207534 0.119495
BFGS: 10 14:22:47 -182.208168 0.117299
BFGS: 11 14:22:47 -182.209181 0.111479
BFGS: 12 14:22:47 -182.210926 0.098478
BFGS: 13 14:22:47 -182.214126 0.073862
BFGS: 14 14:22:47 -182.217239 0.058215
BFGS: 15 14:22:47 -182.219059 0.035406
BFGS: 16 14:22:47 -182.219340 0.034084
BFGS: 17 14:22:47 -182.219405 0.031853
BFGS: 18 14:22:48 -182.219483 0.029495
BFGS: 19 14:22:48 -182.219706 0.024250
BFGS: 20 14:22:48 -182.220152 0.027123
BFGS: 21 14:22:48 -182.220910 0.032825
BFGS: 22 14:22:48 -182.221647 0.024927
BFGS: 23 14:22:48 -182.221964 0.009008
BFGS: 24 14:22:48 -182.222011 0.001252
BFGS: 25 14:22:48 -182.222013 0.000172
BFGS: 26 14:22:48 -182.222013 0.000056
BFGS: 27 14:22:48 -182.222013 0.000020
BFGS: 28 14:22:48 -182.222013 0.000002
BFGS: 29 14:22:48 -182.222013 0.000000
BFGS: 30 14:22:48 -182.222013 0.000000
BFGS: 31 14:22:49 -182.222013 0.000000
Minimization converged after 31 steps.
Maximum force component: 4.783846316450377e-09 eV/Angstrom
Maximum stress component: 4.9250389306107935e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 6.13125036e-01]
[6.66666663e-01 3.33333337e-01 6.13125036e-01]
[6.66666663e-01 3.33333337e-01 3.86874964e-01]
[3.33333330e-01 6.66666670e-01 3.86874964e-01]
[7.61295330e-01 3.33333361e-09 8.85480855e-36]
[9.99999997e-01 7.61295336e-01 0.00000000e+00]
[2.38704664e-01 2.38704670e-01 1.36164884e-35]
[2.38704664e-01 3.33333361e-09 2.56353119e-35]
[9.99999997e-01 2.38704670e-01 2.54579152e-36]
[7.61295330e-01 7.61295336e-01 0.00000000e+00]
[8.66727793e-01 7.33455597e-01 5.00000000e-01]
[2.66544403e-01 1.33272207e-01 5.00000000e-01]
[8.66727793e-01 1.33272207e-01 5.00000000e-01]
[1.33272200e-01 2.66544410e-01 5.00000000e-01]
[7.33455590e-01 8.66727800e-01 5.00000000e-01]
[1.33272200e-01 8.66727800e-01 5.00000000e-01]
[3.81786879e-01 3.33333361e-09 8.14374165e-01]
[9.99999997e-01 3.81786885e-01 8.14374165e-01]
[6.18213115e-01 6.18213121e-01 8.14374165e-01]
[6.18213115e-01 3.33333361e-09 8.14374165e-01]
[9.99999997e-01 6.18213121e-01 8.14374165e-01]
[3.81786879e-01 3.81786885e-01 8.14374165e-01]
[9.99999997e-01 3.81786885e-01 1.85625835e-01]
[3.81786879e-01 3.33333361e-09 1.85625835e-01]
[6.18213115e-01 6.18213121e-01 1.85625835e-01]
[9.99999997e-01 6.18213121e-01 1.85625835e-01]
[6.18213115e-01 3.33333361e-09 1.85625835e-01]
[3.81786879e-01 3.81786885e-01 1.85625835e-01]
[7.91299764e-01 5.82599538e-01 6.88171254e-01]
[4.17400462e-01 2.08700236e-01 6.88171254e-01]
[7.91299764e-01 2.08700236e-01 6.88171254e-01]
[2.08700230e-01 4.17400469e-01 6.88171254e-01]
[5.82599531e-01 7.91299770e-01 6.88171254e-01]
[2.08700230e-01 7.91299770e-01 6.88171254e-01]
[5.82599531e-01 7.91299770e-01 3.11828746e-01]
[2.08700230e-01 4.17400469e-01 3.11828746e-01]
[2.08700230e-01 7.91299770e-01 3.11828746e-01]
[4.17400462e-01 2.08700236e-01 3.11828746e-01]
[7.91299764e-01 5.82599538e-01 3.11828746e-01]
[7.91299764e-01 2.08700236e-01 3.11828746e-01]]
cellpar = Cell([[10.216117446327743, -3.513981919806505e-18, -8.742248366446423e-37], [-5.108058723163872, 8.847417236565233, -6.481035091268064e-37], [2.9557759838890773e-36, 3.8332169222505566e-36, 10.312216748178415]])
forces = [[-4.70113913e-30 1.16323026e-30 3.53163693e-09]
[ 2.68636522e-30 1.31184227e-45 3.53163693e-09]
[ 4.70113913e-30 -3.48969079e-30 -3.53163693e-09]
[-6.71591305e-31 1.16323026e-30 -3.53163693e-09]
[ 3.81144749e-09 -1.31042109e-27 -6.77908720e-31]
[-1.90572375e-09 3.30081035e-09 6.77908720e-31]
[-1.90572375e-09 -3.30081035e-09 6.77908720e-31]
[-3.81144749e-09 1.31100270e-27 1.01686308e-30]
[ 1.90572375e-09 -3.30081035e-09 6.77908720e-31]
[ 1.90572375e-09 3.30081035e-09 -3.38954360e-31]
[-1.14362313e-24 -4.78384632e-09 5.86782117e-46]
[ 4.14293244e-09 2.39192316e-09 -6.47914629e-46]
[-4.14293244e-09 2.39192316e-09 6.11325119e-47]
[ 1.02905254e-24 4.78384632e-09 -3.38954360e-31]
[-4.14293244e-09 -2.39192316e-09 3.38954360e-31]
[ 4.14293244e-09 -2.39192316e-09 -6.11325119e-47]
[-3.81152334e-09 1.31102879e-27 -4.64150334e-09]
[ 1.90576167e-09 -3.30087604e-09 -4.64150334e-09]
[ 1.90576167e-09 3.30087604e-09 -4.64150334e-09]
[ 3.81152334e-09 -1.31335525e-27 -4.64150334e-09]
[-1.90576167e-09 3.30087604e-09 -4.64150334e-09]
[-1.90576167e-09 -3.30087604e-09 -4.64150334e-09]
[ 1.90576167e-09 -3.30087604e-09 4.64150334e-09]
[-3.81152334e-09 1.30637587e-27 4.64150334e-09]
[ 1.90576167e-09 3.30087604e-09 4.64150334e-09]
[-1.90576167e-09 3.30087604e-09 4.64150334e-09]
[ 3.81152334e-09 -1.30986556e-27 4.64150334e-09]
[-1.90576167e-09 -3.30087604e-09 4.64150334e-09]
[ 9.92252525e-26 2.47370296e-09 1.78127843e-09]
[-2.14228961e-09 -1.23685148e-09 1.78127843e-09]
[ 2.14228961e-09 -1.23685148e-09 1.78127843e-09]
[-3.63305699e-25 -2.47370296e-09 1.78127843e-09]
[ 2.14228961e-09 1.23685148e-09 1.78127843e-09]
[-2.14228961e-09 1.23685148e-09 1.78127843e-09]
[ 2.14228961e-09 1.23685148e-09 -1.78127843e-09]
[ 5.02846073e-26 -2.47370296e-09 -1.78127843e-09]
[-2.14228961e-09 1.23685148e-09 -1.78127843e-09]
[-2.14228961e-09 -1.23685148e-09 -1.78127843e-09]
[ 3.63305699e-25 2.47370296e-09 -1.78127843e-09]
[ 2.14228961e-09 -1.23685148e-09 -1.78127843e-09]]
stress = [ 1.73973765e-12 1.73973765e-12 -4.92503893e-12 -1.80131910e-34
-3.11997621e-34 -4.52402792e-28]
energy per atom = -4.5555503189689
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0