element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 16:19:47 -365.659078 0.372542
BFGS: 1 16:19:48 -365.736810 0.223404
BFGS: 2 16:19:48 -365.777771 0.232918
BFGS: 3 16:19:48 -365.781192 0.231373
BFGS: 4 16:19:48 -365.814678 0.208198
BFGS: 5 16:19:48 -365.833661 0.200310
BFGS: 6 16:19:48 -365.847956 0.250991
BFGS: 7 16:19:48 -365.863921 0.253530
BFGS: 8 16:19:48 -365.882402 0.221602
BFGS: 9 16:19:48 -365.902191 0.165425
BFGS: 10 16:19:48 -365.921366 0.111486
BFGS: 11 16:19:48 -365.937763 0.099830
BFGS: 12 16:19:49 -365.949484 0.071664
BFGS: 13 16:19:49 -365.954828 0.096809
BFGS: 14 16:19:49 -365.959839 0.084014
BFGS: 15 16:19:49 -365.963979 0.034731
BFGS: 16 16:19:49 -365.966513 0.040475
BFGS: 17 16:19:49 -365.968913 0.053866
BFGS: 18 16:19:49 -365.972247 0.081872
BFGS: 19 16:19:49 -365.976327 0.080745
BFGS: 20 16:19:49 -365.979354 0.044036
BFGS: 21 16:19:49 -365.980422 0.010401
BFGS: 22 16:19:49 -365.980601 0.004484
BFGS: 23 16:19:49 -365.980628 0.003432
BFGS: 24 16:19:50 -365.980635 0.001404
BFGS: 25 16:19:50 -365.980637 0.000594
BFGS: 26 16:19:50 -365.980637 0.000444
BFGS: 27 16:19:50 -365.980637 0.000244
BFGS: 28 16:19:50 -365.980637 0.000077
BFGS: 29 16:19:50 -365.980637 0.000014
BFGS: 30 16:19:50 -365.980637 0.000006
BFGS: 31 16:19:50 -365.980637 0.000001
BFGS: 32 16:19:50 -365.980637 0.000000
BFGS: 33 16:19:50 -365.980637 0.000000
BFGS: 34 16:19:50 -365.980637 0.000000
Minimization converged after 34 steps.
Maximum force component: 9.010684518768902e-10 eV/Angstrom
Maximum stress component: 1.4133581651987255e-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', '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', 'Si', 'Si']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.10846966 0.10846966 0.10846966]
[0.89153034 0.89153034 0.10846966]
[0.89153034 0.10846966 0.89153034]
[0.10846966 0.89153034 0.89153034]
[0.60846966 0.60846966 0.60846966]
[0.39153034 0.39153034 0.60846966]
[0.39153034 0.60846966 0.39153034]
[0.60846966 0.39153034 0.39153034]
[0.06765943 0.06765943 0.29112334]
[0.93234057 0.93234057 0.29112334]
[0.93234057 0.06765943 0.70887666]
[0.06765943 0.93234057 0.70887666]
[0.29112334 0.06765943 0.06765943]
[0.29112334 0.93234057 0.93234057]
[0.70887666 0.93234057 0.06765943]
[0.70887666 0.06765943 0.93234057]
[0.06765943 0.29112334 0.06765943]
[0.93234057 0.29112334 0.93234057]
[0.06765943 0.70887666 0.93234057]
[0.93234057 0.70887666 0.06765943]
[0.56765943 0.56765943 0.79112334]
[0.43234057 0.43234057 0.79112334]
[0.43234057 0.56765943 0.20887666]
[0.56765943 0.43234057 0.20887666]
[0.79112334 0.56765943 0.56765943]
[0.79112334 0.43234057 0.43234057]
[0.20887666 0.43234057 0.56765943]
[0.20887666 0.56765943 0.43234057]
[0.56765943 0.79112334 0.56765943]
[0.43234057 0.79112334 0.43234057]
[0.56765943 0.20887666 0.43234057]
[0.43234057 0.20887666 0.56765943]
[0.52236972 0.8675995 0.73615082]
[0.47763028 0.1324005 0.73615082]
[0.47763028 0.8675995 0.26384918]
[0.52236972 0.1324005 0.26384918]
[0.73615082 0.52236972 0.8675995 ]
[0.73615082 0.47763028 0.1324005 ]
[0.26384918 0.47763028 0.8675995 ]
[0.26384918 0.52236972 0.1324005 ]
[0.8675995 0.73615082 0.52236972]
[0.1324005 0.73615082 0.47763028]
[0.8675995 0.26384918 0.47763028]
[0.1324005 0.26384918 0.52236972]
[0.8675995 0.52236972 0.73615082]
[0.1324005 0.47763028 0.73615082]
[0.8675995 0.47763028 0.26384918]
[0.1324005 0.52236972 0.26384918]
[0.52236972 0.73615082 0.8675995 ]
[0.47763028 0.73615082 0.1324005 ]
[0.47763028 0.26384918 0.8675995 ]
[0.52236972 0.26384918 0.1324005 ]
[0.73615082 0.8675995 0.52236972]
[0.73615082 0.1324005 0.47763028]
[0.26384918 0.8675995 0.47763028]
[0.26384918 0.1324005 0.52236972]
[0.02236972 0.3675995 0.23615082]
[0.97763028 0.6324005 0.23615082]
[0.97763028 0.3675995 0.76384918]
[0.02236972 0.6324005 0.76384918]
[0.23615082 0.02236972 0.3675995 ]
[0.23615082 0.97763028 0.6324005 ]
[0.76384918 0.97763028 0.3675995 ]
[0.76384918 0.02236972 0.6324005 ]
[0.3675995 0.23615082 0.02236972]
[0.6324005 0.23615082 0.97763028]
[0.3675995 0.76384918 0.97763028]
[0.6324005 0.76384918 0.02236972]
[0.3675995 0.02236972 0.23615082]
[0.6324005 0.97763028 0.23615082]
[0.3675995 0.97763028 0.76384918]
[0.6324005 0.02236972 0.76384918]
[0.02236972 0.23615082 0.3675995 ]
[0.97763028 0.23615082 0.6324005 ]
[0.97763028 0.76384918 0.3675995 ]
[0.02236972 0.76384918 0.6324005 ]
[0.23615082 0.3675995 0.02236972]
[0.23615082 0.6324005 0.97763028]
[0.76384918 0.3675995 0.97763028]
[0.76384918 0.6324005 0.02236972]]
cellpar = Cell([[12.396572184307924, 1.0306486130433503e-32, 1.328061535523076e-33], [6.503725107322802e-33, 12.396572184307924, 3.581157468431426e-19], [-1.4897167284937296e-33, 3.5811574684334074e-19, 12.396572184307924]])
forces = [[-2.03732732e-31 -2.10099380e-31 -2.10099380e-31]
[-2.03732732e-31 -2.03732732e-31 -2.03732732e-31]
[ 7.83668590e-10 7.83668590e-10 7.83668590e-10]
[-7.83668590e-10 -7.83668590e-10 7.83668590e-10]
[-7.83668590e-10 7.83668590e-10 -7.83668590e-10]
[ 7.83668590e-10 -7.83668590e-10 -7.83668590e-10]
[ 7.83668590e-10 7.83668590e-10 7.83668590e-10]
[-7.83668590e-10 -7.83668590e-10 7.83668590e-10]
[-7.83668590e-10 7.83668590e-10 -7.83668590e-10]
[ 7.83668590e-10 -7.83668590e-10 -7.83668590e-10]
[-9.01068452e-10 -9.01068452e-10 4.91856413e-10]
[ 9.01068452e-10 9.01068452e-10 4.91856413e-10]
[ 9.01068452e-10 -9.01068452e-10 -4.91856413e-10]
[-9.01068452e-10 9.01068452e-10 -4.91856413e-10]
[ 4.91856413e-10 -9.01068452e-10 -9.01068452e-10]
[ 4.91856413e-10 9.01068452e-10 9.01068452e-10]
[-4.91856413e-10 9.01068452e-10 -9.01068452e-10]
[-4.91856413e-10 -9.01068452e-10 9.01068452e-10]
[-9.01068452e-10 4.91856413e-10 -9.01068452e-10]
[ 9.01068452e-10 4.91856413e-10 9.01068452e-10]
[-9.01068452e-10 -4.91856413e-10 9.01068452e-10]
[ 9.01068452e-10 -4.91856413e-10 -9.01068452e-10]
[-9.01068452e-10 -9.01068452e-10 4.91856413e-10]
[ 9.01068452e-10 9.01068452e-10 4.91856413e-10]
[ 9.01068452e-10 -9.01068452e-10 -4.91856413e-10]
[-9.01068452e-10 9.01068452e-10 -4.91856413e-10]
[ 4.91856413e-10 -9.01068452e-10 -9.01068452e-10]
[ 4.91856413e-10 9.01068452e-10 9.01068452e-10]
[-4.91856413e-10 9.01068452e-10 -9.01068452e-10]
[-4.91856413e-10 -9.01068452e-10 9.01068452e-10]
[-9.01068452e-10 4.91856413e-10 -9.01068452e-10]
[ 9.01068452e-10 4.91856413e-10 9.01068452e-10]
[-9.01068452e-10 -4.91856413e-10 9.01068452e-10]
[ 9.01068452e-10 -4.91856413e-10 -9.01068452e-10]
[-2.04270889e-11 5.03294261e-10 -4.98137558e-11]
[ 2.04270889e-11 -5.03294261e-10 -4.98137558e-11]
[ 2.04270889e-11 5.03294261e-10 4.98137558e-11]
[-2.04270889e-11 -5.03294261e-10 4.98137558e-11]
[-4.98137558e-11 -2.04270889e-11 5.03294261e-10]
[-4.98137558e-11 2.04270889e-11 -5.03294261e-10]
[ 4.98137558e-11 2.04270889e-11 5.03294261e-10]
[ 4.98137558e-11 -2.04270889e-11 -5.03294261e-10]
[ 5.03294261e-10 -4.98137558e-11 -2.04270889e-11]
[-5.03294261e-10 -4.98137558e-11 2.04270889e-11]
[ 5.03294261e-10 4.98137558e-11 2.04270889e-11]
[-5.03294261e-10 4.98137558e-11 -2.04270889e-11]
[ 5.03294261e-10 -2.04270889e-11 -4.98137558e-11]
[-5.03294261e-10 2.04270889e-11 -4.98137558e-11]
[ 5.03294261e-10 2.04270889e-11 4.98137558e-11]
[-5.03294261e-10 -2.04270889e-11 4.98137558e-11]
[-2.04270889e-11 -4.98137558e-11 5.03294261e-10]
[ 2.04270889e-11 -4.98137558e-11 -5.03294261e-10]
[ 2.04270889e-11 4.98137558e-11 5.03294261e-10]
[-2.04270889e-11 4.98137558e-11 -5.03294261e-10]
[-4.98137558e-11 5.03294261e-10 -2.04270889e-11]
[-4.98137558e-11 -5.03294261e-10 2.04270889e-11]
[ 4.98137558e-11 5.03294261e-10 2.04270889e-11]
[ 4.98137558e-11 -5.03294261e-10 -2.04270889e-11]
[-2.04270889e-11 5.03294261e-10 -4.98137558e-11]
[ 2.04270889e-11 -5.03294261e-10 -4.98137558e-11]
[ 2.04270889e-11 5.03294261e-10 4.98137558e-11]
[-2.04270889e-11 -5.03294261e-10 4.98137558e-11]
[-4.98137558e-11 -2.04270889e-11 5.03294261e-10]
[-4.98137558e-11 2.04270889e-11 -5.03294261e-10]
[ 4.98137558e-11 2.04270889e-11 5.03294261e-10]
[ 4.98137558e-11 -2.04270889e-11 -5.03294261e-10]
[ 5.03294261e-10 -4.98137558e-11 -2.04270889e-11]
[-5.03294261e-10 -4.98137558e-11 2.04270889e-11]
[ 5.03294261e-10 4.98137558e-11 2.04270889e-11]
[-5.03294261e-10 4.98137558e-11 -2.04270889e-11]
[ 5.03294261e-10 -2.04270889e-11 -4.98137558e-11]
[-5.03294261e-10 2.04270889e-11 -4.98137558e-11]
[ 5.03294261e-10 2.04270889e-11 4.98137558e-11]
[-5.03294261e-10 -2.04270889e-11 4.98137558e-11]
[-2.04270889e-11 -4.98137558e-11 5.03294261e-10]
[ 2.04270889e-11 -4.98137558e-11 -5.03294261e-10]
[ 2.04270889e-11 4.98137558e-11 5.03294261e-10]
[-2.04270889e-11 4.98137558e-11 -5.03294261e-10]
[-4.98137558e-11 5.03294261e-10 -2.04270889e-11]
[-4.98137558e-11 -5.03294261e-10 2.04270889e-11]
[ 4.98137558e-11 5.03294261e-10 2.04270889e-11]
[ 4.98137558e-11 -5.03294261e-10 -2.04270889e-11]]
stress = [ 1.41335817e-12 1.41335817e-12 1.41335817e-12 5.50210991e-31
1.04296688e-61 -1.75231316e-61]
energy per atom = -4.463178500676705
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0