element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0.27623302 0. ]
[0.22815526 0. 0. ]]
spacegroup = 69
cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
Step Time Energy fmax
BFGS: 0 15:58:54 -52.245366 12.429438
BFGS: 1 15:58:54 -57.017790 13.066091
BFGS: 2 15:58:54 -60.776591 11.495764
BFGS: 3 15:58:54 -64.532334 7.416336
BFGS: 4 15:58:54 -66.210178 4.205186
BFGS: 5 15:58:54 -66.723683 3.465411
BFGS: 6 15:58:54 -66.978923 3.061420
BFGS: 7 15:58:54 -67.181423 2.734607
BFGS: 8 15:58:54 -67.361744 2.427764
BFGS: 9 15:58:54 -67.525463 2.124097
BFGS: 10 15:58:54 -67.672700 1.818398
BFGS: 11 15:58:54 -67.801984 1.512499
BFGS: 12 15:58:54 -67.911991 1.213422
BFGS: 13 15:58:54 -68.002579 0.960438
BFGS: 14 15:58:54 -68.074974 0.834979
BFGS: 15 15:58:54 -68.131350 0.697883
BFGS: 16 15:58:54 -68.174210 0.621436
BFGS: 17 15:58:54 -68.206088 0.665384
BFGS: 18 15:58:54 -68.229633 0.699766
BFGS: 19 15:58:54 -68.248025 0.719969
BFGS: 20 15:58:54 -68.265772 0.716256
BFGS: 21 15:58:54 -68.287642 0.670640
BFGS: 22 15:58:54 -68.309960 0.589683
BFGS: 23 15:58:54 -68.329792 0.480959
BFGS: 24 15:58:54 -68.346260 0.587397
BFGS: 25 15:58:54 -68.360565 0.739117
BFGS: 26 15:58:54 -68.370500 0.683322
BFGS: 27 15:58:55 -68.378267 0.540289
BFGS: 28 15:58:55 -68.383060 0.420612
BFGS: 29 15:58:55 -68.386371 0.425103
BFGS: 30 15:58:55 -68.388462 0.444681
BFGS: 31 15:58:55 -68.389924 0.436390
BFGS: 32 15:58:55 -68.390660 0.412660
BFGS: 33 15:58:55 -68.391023 0.388482
BFGS: 34 15:58:55 -68.391177 0.374507
BFGS: 35 15:58:55 -68.391239 0.383123
BFGS: 36 15:58:55 -68.391261 0.386503
BFGS: 37 15:58:55 -68.391277 0.390767
BFGS: 38 15:58:55 -68.391284 0.391675
BFGS: 39 15:58:55 -68.391340 0.396230
BFGS: 40 15:58:55 -68.391450 0.401208
BFGS: 41 15:58:55 -68.391773 0.409246
BFGS: 42 15:58:55 -68.392568 0.418589
BFGS: 43 15:58:55 -68.394602 0.425832
BFGS: 44 15:58:55 -68.399356 0.417185
BFGS: 45 15:58:55 -68.408957 0.362782
BFGS: 46 15:58:55 -68.422834 0.237087
BFGS: 47 15:58:55 -68.434006 0.129889
BFGS: 48 15:58:55 -68.437514 0.046733
BFGS: 49 15:58:55 -68.437797 0.006896
BFGS: 50 15:58:55 -68.437807 0.001639
BFGS: 51 15:58:55 -68.437807 0.000210
BFGS: 52 15:58:55 -68.437808 0.000048
BFGS: 53 15:58:55 -68.437808 0.000016
BFGS: 54 15:58:55 -68.437808 0.000002
BFGS: 55 15:58:55 -68.437808 0.000000
BFGS: 56 15:58:55 -68.437808 0.000000
Minimization converged after 56 steps.
Maximum force component: 4.057684591975144e-09 eV/Angstrom
Maximum stress component: 1.4564587027673662e-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']
basis = [[0.00000000e+00 2.99188782e-01 2.87585271e-34]
[3.35107742e-37 7.00811218e-01 4.10836101e-34]
[0.00000000e+00 7.99188782e-01 5.00000000e-01]
[0.00000000e+00 2.00811218e-01 5.00000000e-01]
[5.00000000e-01 2.99188782e-01 5.00000000e-01]
[5.00000000e-01 7.00811218e-01 5.00000000e-01]
[5.00000000e-01 7.99188782e-01 5.34086932e-34]
[5.00000000e-01 2.00811218e-01 1.43792635e-34]
[2.20280284e-01 1.00000000e+00 0.00000000e+00]
[7.79719716e-01 1.00000000e+00 5.43078390e-36]
[2.20280284e-01 5.00000000e-01 5.00000000e-01]
[7.79719716e-01 5.00000000e-01 5.00000000e-01]
[7.20280284e-01 1.00000000e+00 5.00000000e-01]
[2.79719716e-01 1.00000000e+00 5.00000000e-01]
[7.20280284e-01 5.00000000e-01 1.64334441e-34]
[2.79719716e-01 5.00000000e-01 1.64334441e-34]]
cellpar = Cell([[5.684350121886654, 1.0804143267914552e-56, 6.727659944312447e-37], [1.1795215021959333e-53, 9.260692369072949, -1.7187231838227556e-18], [-2.4549888328618708e-36, -7.1649619728899205e-19, 4.687830348469679]])
forces = [[ 5.16821641e-63 4.05768459e-09 -7.53079392e-28]
[-5.16821641e-63 -4.05768459e-09 7.53079392e-28]
[ 5.16821641e-63 4.05768459e-09 -7.53079392e-28]
[-5.16821641e-63 -4.05768459e-09 7.53079392e-28]
[ 5.16821641e-63 4.05768459e-09 -7.53079392e-28]
[-5.16821641e-63 -4.05768459e-09 7.53079392e-28]
[ 5.16821641e-63 4.05768459e-09 -7.53079392e-28]
[-5.16821641e-63 -4.05768459e-09 7.53079392e-28]
[ 9.98544575e-11 1.89791593e-67 1.18181818e-47]
[-9.98544575e-11 -1.89791593e-67 -1.18181818e-47]
[ 9.98544575e-11 1.89791593e-67 1.18181818e-47]
[-9.98544575e-11 -1.89791593e-67 -1.18181818e-47]
[ 9.98544575e-11 1.89791593e-67 1.18181818e-47]
[-9.98544575e-11 -1.89791593e-67 -1.18181818e-47]
[ 9.98544575e-11 1.89791593e-67 1.18181818e-47]
[-9.98544575e-11 -1.89791593e-67 -1.18181818e-47]]
stress = [-1.27888419e-10 -1.32492034e-10 1.45645870e-10 -2.94191414e-26
-1.18849160e-46 -2.85006573e-64]
energy per atom = -4.2773629690473784
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0