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:
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
==== 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 16:17:26 -71.319323 0.5614
BFGS: 1 16:17:26 -71.348564 0.5523
BFGS: 2 16:17:26 -71.421855 0.4531
BFGS: 3 16:17:26 -71.429646 0.4378
BFGS: 4 16:17:26 -71.449523 0.3024
BFGS: 5 16:17:26 -71.454631 0.2829
BFGS: 6 16:17:26 -71.468430 0.2137
BFGS: 7 16:17:27 -71.477998 0.1537
BFGS: 8 16:17:27 -71.483334 0.1342
BFGS: 9 16:17:27 -71.486611 0.1370
BFGS: 10 16:17:27 -71.489661 0.1282
BFGS: 11 16:17:27 -71.492982 0.1036
BFGS: 12 16:17:27 -71.494742 0.0988
BFGS: 13 16:17:27 -71.495405 0.0877
BFGS: 14 16:17:27 -71.496064 0.0778
BFGS: 15 16:17:27 -71.496704 0.0647
BFGS: 16 16:17:27 -71.497413 0.0671
BFGS: 17 16:17:27 -71.498187 0.0652
BFGS: 18 16:17:27 -71.498789 0.0450
BFGS: 19 16:17:27 -71.499197 0.0339
BFGS: 20 16:17:27 -71.499390 0.0242
BFGS: 21 16:17:27 -71.499485 0.0200
BFGS: 22 16:17:27 -71.499546 0.0201
BFGS: 23 16:17:27 -71.499589 0.0199
BFGS: 24 16:17:27 -71.499621 0.0194
BFGS: 25 16:17:27 -71.499651 0.0184
BFGS: 26 16:17:27 -71.499688 0.0165
BFGS: 27 16:17:27 -71.499744 0.0155
BFGS: 28 16:17:27 -71.499817 0.0208
BFGS: 29 16:17:27 -71.499884 0.0186
BFGS: 30 16:17:27 -71.499919 0.0093
BFGS: 31 16:17:27 -71.499928 0.0029
BFGS: 32 16:17:27 -71.499930 0.0029
BFGS: 33 16:17:27 -71.499930 0.0028
BFGS: 34 16:17:27 -71.499931 0.0027
BFGS: 35 16:17:27 -71.499932 0.0024
BFGS: 36 16:17:27 -71.499934 0.0032
BFGS: 37 16:17:27 -71.499937 0.0029
BFGS: 38 16:17:27 -71.499939 0.0019
BFGS: 39 16:17:27 -71.499939 0.0008
BFGS: 40 16:17:27 -71.499940 0.0003
BFGS: 41 16:17:27 -71.499940 0.0002
BFGS: 42 16:17:27 -71.499940 0.0000
BFGS: 43 16:17:27 -71.499940 0.0000
BFGS: 44 16:17:27 -71.499940 0.0000
BFGS: 45 16:17:27 -71.499940 0.0000
BFGS: 46 16:17:27 -71.499940 0.0000
BFGS: 47 16:17:27 -71.499940 0.0000
BFGS: 48 16:17:27 -71.499940 0.0000
BFGS: 49 16:17:27 -71.499940 0.0000
BFGS: 50 16:17:28 -71.499940 0.0000
BFGS: 51 16:17:28 -71.499940 0.0000
Minimization converged after 51 steps.
Maximum force component: 6.467681450754603e-09 eV/Angstrom
Maximum stress component: 9.630875668842815e-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 = [[9.46260308e-01 0.00000000e+00 8.69395626e-01]
[5.37396918e-02 0.00000000e+00 1.30604374e-01]
[4.46260308e-01 5.00000000e-01 8.69395626e-01]
[5.53739692e-01 5.00000000e-01 1.30604374e-01]
[4.43690802e-01 0.00000000e+00 6.52605719e-01]
[5.56309198e-01 0.00000000e+00 3.47394281e-01]
[9.43690802e-01 5.00000000e-01 6.52605719e-01]
[5.63091984e-02 5.00000000e-01 3.47394281e-01]
[7.87054720e-01 3.72557541e-35 5.87475332e-02]
[2.12945280e-01 0.00000000e+00 9.41252467e-01]
[2.87054720e-01 5.00000000e-01 5.87475332e-02]
[7.12945280e-01 5.00000000e-01 9.41252467e-01]
[2.74170757e-01 0.00000000e+00 5.82751307e-01]
[7.25829243e-01 0.00000000e+00 4.17248693e-01]
[7.74170757e-01 5.00000000e-01 5.82751307e-01]
[2.25829243e-01 5.00000000e-01 4.17248693e-01]]
cellpar = Cell([[13.591836258888849, 2.9390115817643894e-18, -0.02633153536412971], [7.833717745217406e-19, 3.8771123877906537, 6.761991022380585e-19], [0.7291613024939966, 1.2688974574007996e-18, 6.332615848005665]])
forces = [[ 5.04885228e-09 1.87917776e-27 4.47868201e-09]
[-5.04885228e-09 -1.87917776e-27 -4.47868201e-09]
[ 5.04885228e-09 1.87917776e-27 4.47868201e-09]
[-5.04885228e-09 -1.87917776e-27 -4.47868201e-09]
[-1.12106044e-09 -1.04950687e-27 -4.59829481e-09]
[ 1.12106044e-09 1.04953077e-27 4.59829481e-09]
[-1.12106044e-09 -1.04950687e-27 -4.59829481e-09]
[ 1.12106044e-09 1.04950687e-27 4.59829481e-09]
[-3.48110392e-09 -1.97959424e-28 3.16868659e-09]
[ 3.48110392e-09 1.98007213e-28 -3.16868659e-09]
[-3.48110392e-09 -1.97911635e-28 3.16868659e-09]
[ 3.48110392e-09 1.98025134e-28 -3.16868659e-09]
[ 2.67276298e-09 1.71352563e-27 6.46768145e-09]
[-2.67276298e-09 -1.71356745e-27 -6.46768145e-09]
[ 2.67276298e-09 1.71353758e-27 6.46768145e-09]
[-2.67276298e-09 -1.71352563e-27 -6.46768145e-09]]
stress = [ 3.87502113e-11 -9.63087567e-11 7.19936810e-11 -8.47961817e-30
4.16600716e-11 -9.49911071e-30]
energy per atom = -4.468746225135307
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0