element(s):
['Si']
AFLOW prototype label:
A_hR8_148_cf
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827']
model name:
MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0. 0.28578699]
[0.73333873 0.76862656 0.24665043]]
spacegroup = 148
cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]]
=========================================
Step Time Energy fmax
BFGS: 0 01:05:34 -98.575716 2.573235
BFGS: 1 01:05:34 -100.163082 1.935223
BFGS: 2 01:05:34 -101.324838 1.523504
BFGS: 3 01:05:34 -102.113751 1.142037
BFGS: 4 01:05:34 -102.659395 0.807704
BFGS: 5 01:05:34 -102.977576 0.507159
BFGS: 6 01:05:34 -103.110786 0.486451
BFGS: 7 01:05:34 -103.134490 0.475996
BFGS: 8 01:05:35 -103.189538 0.416516
BFGS: 9 01:05:35 -103.237764 0.328451
BFGS: 10 01:05:35 -103.276630 0.289503
BFGS: 11 01:05:35 -103.303701 0.245789
BFGS: 12 01:05:35 -103.331604 0.129895
BFGS: 13 01:05:35 -103.338590 0.141431
BFGS: 14 01:05:35 -103.340405 0.143245
BFGS: 15 01:05:35 -103.345551 0.137084
BFGS: 16 01:05:35 -103.353910 0.110306
BFGS: 17 01:05:36 -103.363365 0.116990
BFGS: 18 01:05:36 -103.369763 0.107749
BFGS: 19 01:05:36 -103.371048 0.095335
BFGS: 20 01:05:36 -103.371420 0.087872
BFGS: 21 01:05:36 -103.371682 0.083133
BFGS: 22 01:05:36 -103.372466 0.070221
BFGS: 23 01:05:36 -103.373829 0.048729
BFGS: 24 01:05:36 -103.375741 0.029743
BFGS: 25 01:05:36 -103.376947 0.017053
BFGS: 26 01:05:36 -103.377234 0.006159
BFGS: 27 01:05:36 -103.377263 0.006024
BFGS: 28 01:05:36 -103.377271 0.006943
BFGS: 29 01:05:37 -103.377289 0.007803
BFGS: 30 01:05:37 -103.377315 0.006969
BFGS: 31 01:05:37 -103.377338 0.003765
BFGS: 32 01:05:37 -103.377346 0.000867
BFGS: 33 01:05:37 -103.377347 0.000095
BFGS: 34 01:05:37 -103.377347 0.000015
BFGS: 35 01:05:37 -103.377347 0.000001
BFGS: 36 01:05:37 -103.377347 0.000000
BFGS: 37 01:05:37 -103.377347 0.000000
Minimization converged after 37 steps.
Maximum force component: 5.691531667069501e-10 eV/Angstrom
Maximum stress component: 1.7737708823507885e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0. 0. 0.22418381]
[0.66666667 0.33333333 0.55751715]
[0.33333333 0.66666667 0.89085048]
[1. 1. 0.77581619]
[0.66666667 0.33333333 0.10914952]
[0.33333333 0.66666667 0.44248285]
[0.7413946 0.7586054 0.2586054 ]
[0.2413946 0.98278921 0.2586054 ]
[0.01721079 0.2586054 0.2586054 ]
[0.40806127 0.09193873 0.59193873]
[0.90806127 0.31612254 0.59193873]
[0.68387746 0.59193873 0.59193873]
[0.07472794 0.42527206 0.92527206]
[0.57472794 0.64945588 0.92527206]
[0.35054412 0.92527206 0.92527206]
[0.2586054 0.2413946 0.7413946 ]
[0.7586054 0.01721079 0.7413946 ]
[0.98278921 0.7413946 0.7413946 ]
[0.92527206 0.57472794 0.07472794]
[0.42527206 0.35054412 0.07472794]
[0.64945588 0.07472794 0.07472794]
[0.59193873 0.90806127 0.40806127]
[0.09193873 0.68387746 0.40806127]
[0.31612254 0.40806127 0.40806127]]
cellpar = Cell([[9.283183425314405, 9.13915028000343e-14, 8.198649234168353e-18], [-4.641591712657285, 8.039472674312869, 1.3057198388932477e-16], [5.014044876489473e-18, 4.72856834030356e-15, 5.684765645219735]])
forces = [[-1.73509765e-28 -1.63583049e-25 -1.96662230e-10]
[-1.73255489e-28 -1.63583313e-25 -1.96662230e-10]
[-1.73865751e-28 -1.63582961e-25 -1.96662230e-10]
[ 1.72289241e-28 1.63583225e-25 1.96662230e-10]
[ 1.72746937e-28 1.63582785e-25 1.96662230e-10]
[ 1.72645227e-28 1.63582961e-25 1.96662230e-10]
[-3.17665533e-10 -4.73797187e-10 1.91955512e-10]
[ 5.69153167e-10 -3.82078284e-11 1.91955512e-10]
[-2.51487633e-10 5.12005015e-10 1.91955512e-10]
[-3.17665533e-10 -4.73797187e-10 1.91955512e-10]
[ 5.69153167e-10 -3.82078284e-11 1.91955512e-10]
[-2.51487633e-10 5.12005015e-10 1.91955512e-10]
[-3.17665533e-10 -4.73797187e-10 1.91955512e-10]
[ 5.69153167e-10 -3.82078284e-11 1.91955512e-10]
[-2.51487633e-10 5.12005015e-10 1.91955512e-10]
[ 3.17665533e-10 4.73797187e-10 -1.91955512e-10]
[-5.69153167e-10 3.82078284e-11 -1.91955512e-10]
[ 2.51487633e-10 -5.12005015e-10 -1.91955512e-10]
[ 3.17665533e-10 4.73797187e-10 -1.91955512e-10]
[-5.69153167e-10 3.82078284e-11 -1.91955512e-10]
[ 2.51487633e-10 -5.12005015e-10 -1.91955512e-10]
[ 3.17665533e-10 4.73797187e-10 -1.91955512e-10]
[-5.69153167e-10 3.82078284e-11 -1.91955512e-10]
[ 2.51487633e-10 -5.12005015e-10 -1.91955512e-10]]
stress = [5.40428443e-12 5.40428443e-12 1.77377088e-11 4.64009091e-27
3.24707652e-27 3.57466282e-27]
energy per atom = -4.307389473205092
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.