element(s):
['Si']
AFLOW prototype label:
A_hP40_191_hjmno
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964']
model name:
EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.61228571]
[0.75779551 0. 0. ]
[0.86747065 0.7349413 0.5 ]
[0.38051764 0. 0.81323099]
[0.79060657 0.58121314 0.68780964]]
spacegroup = 191
cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]]
=========================================
Step Time Energy fmax
BFGS: 0 15:14:42 -183.130685 0.4823
BFGS: 1 15:14:42 -183.157452 0.3424
BFGS: 2 15:14:42 -183.190200 0.3650
BFGS: 3 15:14:42 -183.196784 0.3615
BFGS: 4 15:14:42 -183.217349 0.3316
BFGS: 5 15:14:42 -183.230221 0.3026
BFGS: 6 15:14:42 -183.248668 0.2610
BFGS: 7 15:14:42 -183.266704 0.2210
BFGS: 8 15:14:42 -183.283667 0.1828
BFGS: 9 15:14:42 -183.298221 0.1553
BFGS: 10 15:14:42 -183.308877 0.1069
BFGS: 11 15:14:42 -183.314055 0.0762
BFGS: 12 15:14:42 -183.315856 0.0700
BFGS: 13 15:14:43 -183.318654 0.0705
BFGS: 14 15:14:43 -183.319925 0.0674
BFGS: 15 15:14:43 -183.320965 0.0554
BFGS: 16 15:14:43 -183.321516 0.0494
BFGS: 17 15:14:43 -183.321890 0.0441
BFGS: 18 15:14:43 -183.322188 0.0441
BFGS: 19 15:14:43 -183.322600 0.0441
BFGS: 20 15:14:43 -183.323281 0.0413
BFGS: 21 15:14:43 -183.324478 0.0535
BFGS: 22 15:14:43 -183.326244 0.0576
BFGS: 23 15:14:43 -183.328073 0.0447
BFGS: 24 15:14:43 -183.329251 0.0372
BFGS: 25 15:14:43 -183.329855 0.0268
BFGS: 26 15:14:43 -183.330233 0.0250
BFGS: 27 15:14:43 -183.330465 0.0157
BFGS: 28 15:14:43 -183.330542 0.0056
BFGS: 29 15:14:43 -183.330553 0.0016
BFGS: 30 15:14:43 -183.330553 0.0003
BFGS: 31 15:14:43 -183.330553 0.0001
BFGS: 32 15:14:43 -183.330553 0.0000
BFGS: 33 15:14:43 -183.330553 0.0000
BFGS: 34 15:14:43 -183.330553 0.0000
BFGS: 35 15:14:43 -183.330553 0.0000
BFGS: 36 15:14:43 -183.330553 0.0000
BFGS: 37 15:14:43 -183.330553 0.0000
BFGS: 38 15:14:43 -183.330553 0.0000
BFGS: 39 15:14:43 -183.330553 0.0000
BFGS: 40 15:14:43 -183.330553 0.0000
BFGS: 41 15:14:43 -183.330553 0.0000
Minimization converged after 41 steps.
Maximum force component: 7.555152069257061e-09 eV/Angstrom
Maximum stress component: 2.7028482792667644e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 6.13556277e-01]
[6.66666663e-01 3.33333337e-01 6.13556277e-01]
[6.66666663e-01 3.33333337e-01 3.86443723e-01]
[3.33333330e-01 6.66666670e-01 3.86443723e-01]
[7.61463353e-01 3.33333361e-09 2.06613935e-36]
[9.99999997e-01 7.61463359e-01 0.00000000e+00]
[2.38536641e-01 2.38536647e-01 3.28641675e-36]
[2.38536641e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 2.38536647e-01 0.00000000e+00]
[7.61463353e-01 7.61463359e-01 0.00000000e+00]
[8.67342262e-01 7.34684535e-01 5.00000000e-01]
[2.65315465e-01 1.32657738e-01 5.00000000e-01]
[8.67342262e-01 1.32657738e-01 5.00000000e-01]
[1.32657731e-01 2.65315472e-01 5.00000000e-01]
[7.34684528e-01 8.67342269e-01 5.00000000e-01]
[1.32657731e-01 8.67342269e-01 5.00000000e-01]
[3.80460427e-01 3.33333361e-09 8.13891036e-01]
[9.99999997e-01 3.80460434e-01 8.13891036e-01]
[6.19539566e-01 6.19539573e-01 8.13891036e-01]
[6.19539566e-01 3.33333361e-09 8.13891036e-01]
[9.99999997e-01 6.19539573e-01 8.13891036e-01]
[3.80460427e-01 3.80460434e-01 8.13891036e-01]
[9.99999997e-01 3.80460434e-01 1.86108964e-01]
[3.80460427e-01 3.33333361e-09 1.86108964e-01]
[6.19539566e-01 6.19539573e-01 1.86108964e-01]
[9.99999997e-01 6.19539573e-01 1.86108964e-01]
[6.19539566e-01 3.33333361e-09 1.86108964e-01]
[3.80460427e-01 3.80460434e-01 1.86108964e-01]
[7.90270349e-01 5.80540707e-01 6.87906768e-01]
[4.19459293e-01 2.09729651e-01 6.87906768e-01]
[7.90270349e-01 2.09729651e-01 6.87906768e-01]
[2.09729645e-01 4.19459299e-01 6.87906768e-01]
[5.80540701e-01 7.90270355e-01 6.87906768e-01]
[2.09729645e-01 7.90270355e-01 6.87906768e-01]
[5.80540701e-01 7.90270355e-01 3.12093232e-01]
[2.09729645e-01 4.19459299e-01 3.12093232e-01]
[2.09729645e-01 7.90270355e-01 3.12093232e-01]
[4.19459293e-01 2.09729651e-01 3.12093232e-01]
[7.90270349e-01 5.80540707e-01 3.12093232e-01]
[7.90270349e-01 2.09729651e-01 3.12093232e-01]]
cellpar = Cell([[10.177248026870316, -3.7979458184468384e-18, 3.0767820045678906e-38], [-5.088624013435158, 8.813755331884744, -3.229880770677679e-37], [1.5220036347047617e-36, -1.8557474306157843e-36, 10.226059448460989]])
forces = [[-1.08718365e-30 8.69103376e-31 -5.84958847e-09]
[ 1.00355414e-30 1.06116428e-45 -5.84958847e-09]
[ 5.01777068e-31 -8.69103376e-31 5.84958847e-09]
[ 5.01777068e-31 -2.89701125e-31 5.84958847e-09]
[-9.06762039e-10 3.38385493e-28 4.20153048e-32]
[ 4.53381020e-10 -7.85278961e-10 2.87772615e-47]
[ 4.53381020e-10 7.85278961e-10 4.20153048e-32]
[ 9.06762039e-10 -3.38385493e-28 2.74131977e-48]
[-4.53381020e-10 7.85278961e-10 -2.87772615e-47]
[-4.53381020e-10 -7.85278961e-10 -4.20153048e-32]
[-7.53096180e-25 -7.55515207e-09 2.63678327e-46]
[ 6.54295362e-09 3.77757603e-09 -1.12058529e-46]
[-6.54295362e-09 3.77757603e-09 -1.51619798e-46]
[ 7.53096180e-25 7.55515207e-09 -2.63678327e-46]
[-6.54295362e-09 -3.77757603e-09 1.12058529e-46]
[ 6.54295362e-09 -3.77757603e-09 1.51619798e-46]
[ 1.14042093e-10 -4.16891293e-29 6.93899549e-10]
[-5.70210464e-11 9.87633494e-11 6.93899549e-10]
[-5.70210464e-11 -9.87633494e-11 6.93899549e-10]
[-1.14042093e-10 4.22685315e-29 6.93899549e-10]
[ 5.70210464e-11 -9.87633494e-11 6.93899549e-10]
[ 5.70210464e-11 9.87633494e-11 6.93899549e-10]
[-5.70210464e-11 9.87633494e-11 -6.93899549e-10]
[ 1.14042093e-10 -4.22685315e-29 -6.93899549e-10]
[-5.70210464e-11 -9.87633494e-11 -6.93899549e-10]
[ 5.70210464e-11 -9.87633494e-11 -6.93899549e-10]
[-1.14042093e-10 4.28479338e-29 -6.93899549e-10]
[ 5.70210464e-11 9.87633494e-11 -6.93899549e-10]
[ 3.14920786e-26 3.04543606e-09 -1.84927416e-09]
[-2.63742499e-09 -1.52271803e-09 -1.84927416e-09]
[ 2.63742499e-09 -1.52271803e-09 -1.84927416e-09]
[-3.14920786e-26 -3.04543606e-09 -1.84927416e-09]
[ 2.63742499e-09 1.52271803e-09 -1.84927416e-09]
[-2.63742499e-09 1.52271803e-09 -1.84927416e-09]
[ 2.63742499e-09 1.52271803e-09 1.84927416e-09]
[-2.94567774e-25 -3.04543606e-09 1.84927416e-09]
[-2.63742499e-09 1.52271803e-09 1.84927416e-09]
[-2.63742499e-09 -1.52271803e-09 1.84927416e-09]
[ 3.14920786e-26 3.04543606e-09 1.84927416e-09]
[ 2.63742499e-09 -1.52271803e-09 1.84927416e-09]]
stress = [-2.48156282e-11 -2.48156282e-11 2.70284828e-11 6.83787505e-35
3.94784900e-35 4.15276220e-27]
energy per atom = -4.583263827390207
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0