element(s):
['Si']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526']
model name:
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.94432415 0. 0.87411474]
[0.44078585 0. 0.65359352]
[0.78712673 0. 0.0570746 ]
[0.27294062 0. 0.58566474]]
spacegroup = 12
cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]]
=========================================
Step Time Energy fmax
BFGS: 0 16:26:51 -71.232771 1.071743
BFGS: 1 16:26:51 -71.311005 0.629293
BFGS: 2 16:26:52 -71.355027 0.232085
BFGS: 3 16:26:52 -71.358306 0.229158
BFGS: 4 16:26:52 -71.376623 0.171885
BFGS: 5 16:26:52 -71.379031 0.150947
BFGS: 6 16:26:52 -71.385660 0.098589
BFGS: 7 16:26:52 -71.387467 0.102923
BFGS: 8 16:26:52 -71.389766 0.087929
BFGS: 9 16:26:52 -71.391795 0.077139
BFGS: 10 16:26:52 -71.393487 0.057548
BFGS: 11 16:26:52 -71.394054 0.042041
BFGS: 12 16:26:52 -71.394248 0.043279
BFGS: 13 16:26:52 -71.394431 0.042013
BFGS: 14 16:26:52 -71.394698 0.037346
BFGS: 15 16:26:52 -71.394968 0.032642
BFGS: 16 16:26:52 -71.395194 0.025337
BFGS: 17 16:26:52 -71.395384 0.023177
BFGS: 18 16:26:52 -71.395567 0.022216
BFGS: 19 16:26:52 -71.395704 0.020812
BFGS: 20 16:26:52 -71.395769 0.013038
BFGS: 21 16:26:52 -71.395790 0.006415
BFGS: 22 16:26:52 -71.395797 0.004561
BFGS: 23 16:26:52 -71.395801 0.005024
BFGS: 24 16:26:52 -71.395803 0.005023
BFGS: 25 16:26:52 -71.395804 0.004746
BFGS: 26 16:26:52 -71.395806 0.004063
BFGS: 27 16:26:52 -71.395810 0.003328
BFGS: 28 16:26:52 -71.395815 0.003592
BFGS: 29 16:26:52 -71.395818 0.002953
BFGS: 30 16:26:52 -71.395820 0.001829
BFGS: 31 16:26:52 -71.395820 0.001439
BFGS: 32 16:26:52 -71.395821 0.001180
BFGS: 33 16:26:52 -71.395821 0.000940
BFGS: 34 16:26:53 -71.395821 0.000481
BFGS: 35 16:26:53 -71.395821 0.000306
BFGS: 36 16:26:53 -71.395821 0.000313
BFGS: 37 16:26:53 -71.395821 0.000313
BFGS: 38 16:26:53 -71.395821 0.000304
BFGS: 39 16:26:53 -71.395821 0.000274
BFGS: 40 16:26:53 -71.395821 0.000250
BFGS: 41 16:26:53 -71.395821 0.000219
BFGS: 42 16:26:54 -71.395821 0.000131
BFGS: 43 16:26:54 -71.395821 0.000049
BFGS: 44 16:26:54 -71.395821 0.000016
BFGS: 45 16:26:54 -71.395821 0.000005
BFGS: 46 16:26:54 -71.395821 0.000001
BFGS: 47 16:26:54 -71.395821 0.000000
BFGS: 48 16:26:54 -71.395821 0.000000
BFGS: 49 16:26:54 -71.395821 0.000000
Minimization converged after 49 steps.
Maximum force component: 1.1326928145427575e-09 eV/Angstrom
Maximum stress component: 2.4007520309630524e-11 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']
basis = [[9.45709162e-01 0.00000000e+00 8.75466978e-01]
[5.42908380e-02 1.56086641e-35 1.24533022e-01]
[4.45709162e-01 5.00000000e-01 8.75466978e-01]
[5.54290838e-01 5.00000000e-01 1.24533022e-01]
[4.42318402e-01 0.00000000e+00 6.53772003e-01]
[5.57681598e-01 0.00000000e+00 3.46227997e-01]
[9.42318402e-01 5.00000000e-01 6.53772003e-01]
[5.76815980e-02 5.00000000e-01 3.46227997e-01]
[7.85802255e-01 0.00000000e+00 5.80197073e-02]
[2.14197745e-01 0.00000000e+00 9.41980293e-01]
[2.85802255e-01 5.00000000e-01 5.80197073e-02]
[7.14197745e-01 5.00000000e-01 9.41980293e-01]
[2.73214199e-01 0.00000000e+00 5.77866619e-01]
[7.26785801e-01 0.00000000e+00 4.22133381e-01]
[7.73214199e-01 5.00000000e-01 5.77866619e-01]
[2.26785801e-01 5.00000000e-01 4.22133381e-01]]
cellpar = Cell([[13.807258554740585, -5.326535014429812e-18, 0.09766732572737293], [-1.4885009737456043e-18, 3.8558912177765965, -4.418462262047595e-19], [0.7973516310737312, -1.0190263205129562e-18, 6.282672464578035]])
forces = [[ 7.18045567e-10 -4.04807468e-28 1.13269281e-09]
[-7.18045567e-10 4.04807468e-28 -1.13269281e-09]
[ 7.18045567e-10 -4.04807468e-28 1.13269281e-09]
[-7.18045567e-10 4.04807468e-28 -1.13269281e-09]
[ 5.89419014e-10 -1.08766373e-28 -1.04242182e-09]
[-5.89419014e-10 1.08766373e-28 1.04242182e-09]
[ 5.89419014e-10 -1.08766373e-28 -1.04242182e-09]
[-5.89419014e-10 1.08766373e-28 1.04242182e-09]
[ 4.70607997e-10 -1.05570066e-28 -6.67056632e-10]
[-4.70607997e-10 1.05570066e-28 6.67056632e-10]
[ 4.70607997e-10 -1.05570066e-28 -6.67056632e-10]
[-4.70607997e-10 1.05570066e-28 6.67056632e-10]
[ 9.15557352e-11 -9.46046928e-29 5.23725188e-10]
[-9.15557352e-11 9.46046928e-29 -5.23725188e-10]
[ 9.15557352e-11 -9.46046928e-29 5.23725188e-10]
[-9.15557352e-11 9.46046928e-29 -5.23725188e-10]]
stress = [ 1.67595075e-11 -2.40075203e-11 2.69833603e-12 -1.07088073e-30
-2.70966600e-12 7.17052845e-30]
energy per atom = -4.4622388378826345
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0