element(s):
['Si']
AFLOW prototype label:
A_cP46_223_cik
Parameter names:
['a', 'x2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.227', '0.68367841', '0.30783925', '0.1171895']
model name:
SNAP_ZuoChenLi_2019_Si__MO_869330304805_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0.25 0. 0.5 ]
[0.68367841 0.68367841 0.68367841]
[0. 0.30783925 0.1171895 ]]
spacegroup = 223
cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]]
=========================================
Step Time Energy fmax
BFGS: 0 16:39:47 -248.441322 0.208255
BFGS: 1 16:39:47 -248.461628 0.177433
BFGS: 2 16:39:47 -248.508714 0.114267
BFGS: 3 16:39:47 -248.509560 0.111205
BFGS: 4 16:39:47 -248.514453 0.084940
BFGS: 5 16:39:47 -248.515743 0.077656
BFGS: 6 16:39:47 -248.522700 0.070175
BFGS: 7 16:39:47 -248.526387 0.049269
BFGS: 8 16:39:47 -248.527877 0.014159
BFGS: 9 16:39:47 -248.528057 0.009273
BFGS: 10 16:39:47 -248.528094 0.005313
BFGS: 11 16:39:47 -248.528109 0.001719
BFGS: 12 16:39:47 -248.528113 0.000473
BFGS: 13 16:39:47 -248.528113 0.000053
BFGS: 14 16:39:47 -248.528113 0.000006
BFGS: 15 16:39:47 -248.528113 0.000000
BFGS: 16 16:39:47 -248.528113 0.000000
Minimization converged after 16 steps.
Maximum force component: 5.548421222756803e-09 eV/Angstrom
Maximum stress component: 9.9806558625755e-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']
basis = [[2.50000000e-01 3.75591534e-35 5.00000000e-01]
[7.50000000e-01 3.75591534e-35 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 4.69489418e-35]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[2.28202637e-35 5.00000000e-01 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[6.83116613e-01 6.83116613e-01 6.83116613e-01]
[3.16883387e-01 3.16883387e-01 6.83116613e-01]
[3.16883387e-01 6.83116613e-01 3.16883387e-01]
[6.83116613e-01 3.16883387e-01 3.16883387e-01]
[1.83116613e-01 1.83116613e-01 8.16883387e-01]
[8.16883387e-01 8.16883387e-01 8.16883387e-01]
[1.83116613e-01 8.16883387e-01 1.83116613e-01]
[8.16883387e-01 1.83116613e-01 1.83116613e-01]
[3.16883387e-01 3.16883387e-01 3.16883387e-01]
[6.83116613e-01 6.83116613e-01 3.16883387e-01]
[6.83116613e-01 3.16883387e-01 6.83116613e-01]
[3.16883387e-01 6.83116613e-01 6.83116613e-01]
[8.16883387e-01 8.16883387e-01 1.83116613e-01]
[1.83116613e-01 1.83116613e-01 1.83116613e-01]
[8.16883387e-01 1.83116613e-01 8.16883387e-01]
[1.83116613e-01 8.16883387e-01 8.16883387e-01]
[9.76961533e-37 3.09270590e-01 1.16767196e-01]
[0.00000000e+00 6.90729410e-01 1.16767196e-01]
[0.00000000e+00 3.09270590e-01 8.83232804e-01]
[0.00000000e+00 6.90729410e-01 8.83232804e-01]
[1.16767196e-01 0.00000000e+00 3.09270590e-01]
[1.16767196e-01 0.00000000e+00 6.90729410e-01]
[8.83232804e-01 0.00000000e+00 3.09270590e-01]
[8.83232804e-01 0.00000000e+00 6.90729410e-01]
[3.09270590e-01 1.16767196e-01 0.00000000e+00]
[6.90729410e-01 1.16767196e-01 0.00000000e+00]
[3.09270590e-01 8.83232804e-01 0.00000000e+00]
[6.90729410e-01 8.83232804e-01 0.00000000e+00]
[8.09270590e-01 5.00000000e-01 3.83232804e-01]
[1.90729410e-01 5.00000000e-01 3.83232804e-01]
[8.09270590e-01 5.00000000e-01 6.16767196e-01]
[1.90729410e-01 5.00000000e-01 6.16767196e-01]
[5.00000000e-01 6.16767196e-01 1.90729410e-01]
[5.00000000e-01 6.16767196e-01 8.09270590e-01]
[5.00000000e-01 3.83232804e-01 1.90729410e-01]
[5.00000000e-01 3.83232804e-01 8.09270590e-01]
[6.16767196e-01 8.09270590e-01 5.00000000e-01]
[6.16767196e-01 1.90729410e-01 5.00000000e-01]
[3.83232804e-01 8.09270590e-01 5.00000000e-01]
[3.83232804e-01 1.90729410e-01 5.00000000e-01]]
cellpar = Cell([[10.25544917777448, -1.4668595044796474e-32, -5.942452351940361e-33], [-1.9788230929093357e-32, 10.25544917777448, -3.187056124825403e-18], [5.883691239482839e-33, -3.187056124825402e-18, 10.25544917777448]])
forces = [[ 2.10680284e-31 -8.42721138e-32 4.21360569e-32]
[-5.89904796e-31 -8.42721138e-32 -4.21360569e-32]
[-4.83480625e-65 2.61889998e-50 -8.42721138e-32]
[-1.68544228e-31 -2.10680284e-31 -8.42721138e-32]
[-1.68544228e-31 6.54724995e-51 -2.10680284e-32]
[ 6.59097268e-65 -8.42721138e-32 -1.68544228e-31]
[-5.54842122e-09 -5.54842122e-09 -5.54842122e-09]
[ 5.54842122e-09 5.54842122e-09 -5.54842122e-09]
[ 5.54842122e-09 -5.54842122e-09 5.54842122e-09]
[-5.54842122e-09 5.54842122e-09 5.54842122e-09]
[-5.54842122e-09 -5.54842122e-09 5.54842122e-09]
[ 5.54842122e-09 5.54842122e-09 5.54842122e-09]
[-5.54842122e-09 5.54842122e-09 -5.54842122e-09]
[ 5.54842122e-09 -5.54842122e-09 -5.54842122e-09]
[ 5.54842122e-09 5.54842122e-09 5.54842122e-09]
[-5.54842122e-09 -5.54842122e-09 5.54842122e-09]
[-5.54842122e-09 5.54842122e-09 -5.54842122e-09]
[ 5.54842122e-09 -5.54842122e-09 -5.54842122e-09]
[ 5.54842122e-09 5.54842122e-09 -5.54842122e-09]
[-5.54842122e-09 -5.54842122e-09 -5.54842122e-09]
[ 5.54842122e-09 -5.54842122e-09 5.54842122e-09]
[-5.54842122e-09 5.54842122e-09 5.54842122e-09]
[ 4.21360569e-32 -3.16914261e-09 -6.23592461e-10]
[-8.42721138e-32 3.16914261e-09 -6.23592461e-10]
[ 8.42721138e-32 -3.16914261e-09 6.23592461e-10]
[-4.21360569e-32 3.16914261e-09 6.23592461e-10]
[-6.23592461e-10 9.84865237e-28 -3.16914261e-09]
[-6.23592461e-10 -9.84780964e-28 3.16914261e-09]
[ 6.23592461e-10 9.85033781e-28 -3.16914261e-09]
[ 6.23592461e-10 -9.84949509e-28 3.16914261e-09]
[-3.16914261e-09 -6.23592461e-10 1.93792016e-28]
[ 3.16914261e-09 -6.23592461e-10 1.93876288e-28]
[-3.16914261e-09 6.23592461e-10 -1.93623472e-28]
[ 3.16914261e-09 6.23592461e-10 -1.93876288e-28]
[-3.16914261e-09 -1.93792016e-28 6.23592461e-10]
[ 3.16914261e-09 -1.93707744e-28 6.23592461e-10]
[-3.16914261e-09 1.93876288e-28 -6.23592461e-10]
[ 3.16914261e-09 1.93792016e-28 -6.23592461e-10]
[ 3.02142283e-42 -6.23592461e-10 3.16914261e-09]
[-6.14937962e-43 -6.23592461e-10 -3.16914261e-09]
[ 8.42721138e-32 6.23592461e-10 3.16914261e-09]
[-3.02142283e-42 6.23592461e-10 -3.16914261e-09]
[-6.23592461e-10 -3.16914261e-09 9.84949509e-28]
[-6.23592461e-10 3.16914261e-09 -9.84865237e-28]
[ 6.23592461e-10 -3.16914261e-09 9.84865237e-28]
[ 6.23592461e-10 3.16914261e-09 -9.84780964e-28]]
stress = [-9.98065586e-12 -9.98065586e-12 -9.98065586e-12 2.04567888e-31
-1.95325901e-35 6.69247865e-54]
energy per atom = -2.2395402178296377
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0