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:
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002
==== 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 16:16:30 -72.152245 0.7888
BFGS: 1 16:16:30 -72.195827 0.5622
BFGS: 2 16:16:30 -72.241263 0.1939
BFGS: 3 16:16:30 -72.247304 0.1496
BFGS: 4 16:16:30 -72.253692 0.0764
BFGS: 5 16:16:30 -72.254596 0.0795
BFGS: 6 16:16:30 -72.255988 0.0836
BFGS: 7 16:16:30 -72.257048 0.0797
BFGS: 8 16:16:30 -72.257985 0.0665
BFGS: 9 16:16:30 -72.258452 0.0530
BFGS: 10 16:16:30 -72.258737 0.0420
BFGS: 11 16:16:30 -72.258970 0.0339
BFGS: 12 16:16:30 -72.259236 0.0301
BFGS: 13 16:16:30 -72.259508 0.0305
BFGS: 14 16:16:30 -72.259741 0.0248
BFGS: 15 16:16:30 -72.259929 0.0315
BFGS: 16 16:16:30 -72.260131 0.0378
BFGS: 17 16:16:30 -72.260391 0.0390
BFGS: 18 16:16:30 -72.260662 0.0374
BFGS: 19 16:16:30 -72.260837 0.0309
BFGS: 20 16:16:30 -72.260913 0.0248
BFGS: 21 16:16:30 -72.260962 0.0206
BFGS: 22 16:16:30 -72.261027 0.0160
BFGS: 23 16:16:30 -72.261117 0.0192
BFGS: 24 16:16:30 -72.261211 0.0155
BFGS: 25 16:16:30 -72.261272 0.0108
BFGS: 26 16:16:30 -72.261295 0.0061
BFGS: 27 16:16:30 -72.261300 0.0039
BFGS: 28 16:16:30 -72.261301 0.0041
BFGS: 29 16:16:30 -72.261302 0.0043
BFGS: 30 16:16:30 -72.261304 0.0047
BFGS: 31 16:16:30 -72.261309 0.0052
BFGS: 32 16:16:30 -72.261317 0.0071
BFGS: 33 16:16:30 -72.261332 0.0084
BFGS: 34 16:16:30 -72.261346 0.0062
BFGS: 35 16:16:30 -72.261352 0.0022
BFGS: 36 16:16:30 -72.261353 0.0008
BFGS: 37 16:16:30 -72.261353 0.0008
BFGS: 38 16:16:30 -72.261353 0.0008
BFGS: 39 16:16:30 -72.261353 0.0008
BFGS: 40 16:16:30 -72.261353 0.0007
BFGS: 41 16:16:30 -72.261354 0.0009
BFGS: 42 16:16:30 -72.261354 0.0009
BFGS: 43 16:16:30 -72.261354 0.0005
BFGS: 44 16:16:30 -72.261354 0.0001
BFGS: 45 16:16:30 -72.261354 0.0000
BFGS: 46 16:16:30 -72.261354 0.0000
BFGS: 47 16:16:30 -72.261354 0.0000
BFGS: 48 16:16:30 -72.261354 0.0000
BFGS: 49 16:16:30 -72.261354 0.0000
BFGS: 50 16:16:30 -72.261354 0.0000
BFGS: 51 16:16:30 -72.261354 0.0000
BFGS: 52 16:16:30 -72.261354 0.0000
Minimization converged after 52 steps.
Maximum force component: 4.483979194891408e-09 eV/Angstrom
Maximum stress component: 3.6672906172073295e-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 = [[9.44457332e-01 1.74050333e-34 8.71082782e-01]
[5.55426679e-02 9.32412496e-36 1.28917218e-01]
[4.44457332e-01 5.00000000e-01 8.71082782e-01]
[5.55542668e-01 5.00000000e-01 1.28917218e-01]
[4.42328662e-01 1.74050333e-34 6.54534554e-01]
[5.57671338e-01 1.24321666e-35 3.45465446e-01]
[9.42328662e-01 5.00000000e-01 6.54534554e-01]
[5.76713385e-02 5.00000000e-01 3.45465446e-01]
[7.87163929e-01 0.00000000e+00 5.96815113e-02]
[2.12836071e-01 3.72964999e-34 9.40318489e-01]
[2.87163929e-01 5.00000000e-01 5.96815113e-02]
[7.12836071e-01 5.00000000e-01 9.40318489e-01]
[2.75721473e-01 7.45929997e-35 5.80391651e-01]
[7.24278527e-01 1.24321666e-35 4.19608349e-01]
[7.75721473e-01 5.00000000e-01 5.80391651e-01]
[2.24278527e-01 5.00000000e-01 4.19608349e-01]]
cellpar = Cell([[13.861711546722606, -3.65467969610897e-19, -0.04705279370851959], [-1.0227869741349788e-19, 3.872876715213394, 4.69386194854158e-19], [0.7346093396864504, 7.512267222155884e-19, 6.353391271393858]])
forces = [[-1.51899215e-09 3.07326584e-28 2.20967072e-09]
[ 1.51899215e-09 -3.07326584e-28 -2.20967072e-09]
[-1.51899215e-09 3.07326584e-28 2.20967072e-09]
[ 1.51899215e-09 -3.07326584e-28 -2.20967072e-09]
[ 3.51605012e-09 -6.34897521e-28 -4.48397919e-09]
[-3.51605012e-09 6.34897521e-28 4.48397919e-09]
[ 3.51605012e-09 -6.34897521e-28 -4.48397919e-09]
[-3.51605012e-09 6.34897521e-28 4.48397919e-09]
[ 1.68010175e-09 -8.76577793e-29 -3.63349007e-10]
[-1.68010175e-09 8.76577793e-29 3.63349007e-10]
[ 1.68010175e-09 -8.76577793e-29 -3.63349007e-10]
[-1.68010175e-09 8.76577793e-29 3.63349007e-10]
[-2.01833262e-09 -1.07538575e-28 -1.31903919e-09]
[ 2.01833262e-09 1.07538575e-28 1.31903919e-09]
[-2.01833262e-09 -1.07538575e-28 -1.31903919e-09]
[ 2.01833262e-09 1.07538575e-28 1.31903919e-09]]
stress = [-3.66729062e-11 2.42973687e-11 2.34271356e-12 -9.74173816e-32
-3.81878140e-12 -1.01938342e-30]
energy per atom = -4.516334616610467
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0