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:
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000
==== 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 15:13:36 -104.459942 0.646725
BFGS: 1 15:13:36 -104.475294 0.624409
BFGS: 2 15:13:36 -104.534214 0.515580
BFGS: 3 15:13:36 -104.571069 0.419483
BFGS: 4 15:13:36 -104.601216 0.336285
BFGS: 5 15:13:36 -104.631255 0.296196
BFGS: 6 15:13:36 -104.662417 0.338692
BFGS: 7 15:13:36 -104.693965 0.382885
BFGS: 8 15:13:36 -104.724421 0.420909
BFGS: 9 15:13:36 -104.752053 0.452240
BFGS: 10 15:13:36 -104.775258 0.475782
BFGS: 11 15:13:36 -104.793056 0.488988
BFGS: 12 15:13:37 -104.806352 0.484577
BFGS: 13 15:13:37 -104.817470 0.461196
BFGS: 14 15:13:37 -104.837543 0.412995
BFGS: 15 15:13:37 -104.858096 0.365177
BFGS: 16 15:13:37 -104.878564 0.321526
BFGS: 17 15:13:37 -104.898292 0.313550
BFGS: 18 15:13:37 -104.916745 0.304982
BFGS: 19 15:13:37 -104.933490 0.283671
BFGS: 20 15:13:37 -104.948182 0.251525
BFGS: 21 15:13:37 -104.960563 0.209976
BFGS: 22 15:13:37 -104.970478 0.165616
BFGS: 23 15:13:37 -104.977752 0.152287
BFGS: 24 15:13:37 -104.981880 0.135936
BFGS: 25 15:13:37 -104.983998 0.136353
BFGS: 26 15:13:37 -104.996490 0.220046
BFGS: 27 15:13:37 -105.009491 0.296619
BFGS: 28 15:13:37 -105.028303 0.284551
BFGS: 29 15:13:37 -105.039364 0.227785
BFGS: 30 15:13:37 -105.047569 0.172403
BFGS: 31 15:13:37 -105.053938 0.125877
BFGS: 32 15:13:37 -105.058650 0.089280
BFGS: 33 15:13:37 -105.061697 0.049796
BFGS: 34 15:13:37 -105.062959 0.008935
BFGS: 35 15:13:37 -105.062997 0.005168
BFGS: 36 15:13:37 -105.063006 0.002456
BFGS: 37 15:13:37 -105.063008 0.000836
BFGS: 38 15:13:37 -105.063009 0.000572
BFGS: 39 15:13:37 -105.063009 0.000330
BFGS: 40 15:13:37 -105.063009 0.000105
BFGS: 41 15:13:37 -105.063009 0.000045
BFGS: 42 15:13:37 -105.063009 0.000016
BFGS: 43 15:13:37 -105.063009 0.000005
BFGS: 44 15:13:37 -105.063009 0.000001
BFGS: 45 15:13:37 -105.063009 0.000000
BFGS: 46 15:13:37 -105.063009 0.000000
BFGS: 47 15:13:37 -105.063009 0.000000
BFGS: 48 15:13:37 -105.063009 0.000000
Minimization converged after 48 steps.
Maximum force component: 5.391553432008978e-09 eV/Angstrom
Maximum stress component: 1.1237482774821288e-10 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. 0.27552411]
[0.66666667 0.33333333 0.60885745]
[0.33333333 0.66666667 0.94219078]
[1. 1. 0.72447589]
[0.66666667 0.33333333 0.05780922]
[0.33333333 0.66666667 0.39114255]
[0.73451102 0.77345293 0.24404815]
[0.22654707 0.96105808 0.24404815]
[0.03894192 0.26548898 0.24404815]
[0.40117768 0.10678627 0.57738148]
[0.89321373 0.29439141 0.57738148]
[0.70560859 0.59882232 0.57738148]
[0.06784435 0.4401196 0.91071481]
[0.5598804 0.62772475 0.91071481]
[0.37227525 0.93215565 0.91071481]
[0.26548898 0.22654707 0.75595185]
[0.77345293 0.03894192 0.75595185]
[0.96105808 0.73451102 0.75595185]
[0.93215565 0.5598804 0.08928519]
[0.4401196 0.37227525 0.08928519]
[0.62772475 0.06784435 0.08928519]
[0.59882232 0.89321373 0.42261852]
[0.10678627 0.70560859 0.42261852]
[0.29439141 0.40117768 0.42261852]]
cellpar = Cell([[9.75857566212346, -2.5294687869855733e-13, -7.093309109898107e-17], [-4.87928783106151, 8.45117442815159, -3.7247556054053666e-16], [-4.160891561548369e-17, 4.588224533458307e-15, 5.385050388404481]])
forces = [[-4.16593768e-26 4.59376569e-24 5.39155343e-09]
[-4.16594303e-26 4.59376569e-24 5.39155343e-09]
[-4.16593768e-26 4.59376569e-24 5.39155343e-09]
[ 4.16589491e-26 -4.59376569e-24 -5.39155343e-09]
[ 4.16590815e-26 -4.59376546e-24 -5.39155343e-09]
[ 4.16590828e-26 -4.59376555e-24 -5.39155343e-09]
[-8.33992034e-10 -1.88912413e-10 1.25385767e-10]
[ 5.80598966e-10 -6.27802081e-10 1.25385767e-10]
[ 2.53393068e-10 8.16714495e-10 1.25385767e-10]
[-8.33992034e-10 -1.88912413e-10 1.25385767e-10]
[ 5.80598966e-10 -6.27802081e-10 1.25385767e-10]
[ 2.53393068e-10 8.16714495e-10 1.25385767e-10]
[-8.33992034e-10 -1.88912413e-10 1.25385767e-10]
[ 5.80598966e-10 -6.27802081e-10 1.25385767e-10]
[ 2.53393068e-10 8.16714495e-10 1.25385767e-10]
[ 8.33992034e-10 1.88912413e-10 -1.25385767e-10]
[-5.80598966e-10 6.27802081e-10 -1.25385767e-10]
[-2.53393068e-10 -8.16714495e-10 -1.25385767e-10]
[ 8.33992034e-10 1.88912413e-10 -1.25385767e-10]
[-5.80598966e-10 6.27802081e-10 -1.25385767e-10]
[-2.53393068e-10 -8.16714495e-10 -1.25385767e-10]
[ 8.33992034e-10 1.88912413e-10 -1.25385767e-10]
[-5.80598966e-10 6.27802081e-10 -1.25385767e-10]
[-2.53393068e-10 -8.16714495e-10 -1.25385767e-10]]
stress = [ 5.48762632e-11 5.48762632e-11 1.12374828e-10 2.89416915e-27
1.65611829e-26 -4.11721824e-27]
energy per atom = -4.377625375208082
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0