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:
Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_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 17:00:30 -66.885587 1.516224
BFGS: 1 17:00:30 -66.960563 1.483989
BFGS: 2 17:00:30 -67.119294 1.394825
BFGS: 3 17:00:30 -67.258025 1.284294
BFGS: 4 17:00:30 -67.375418 1.153914
BFGS: 5 17:00:30 -67.470532 1.006175
BFGS: 6 17:00:31 -67.543637 0.862065
BFGS: 7 17:00:31 -67.602340 0.809036
BFGS: 8 17:00:31 -67.659672 0.856539
BFGS: 9 17:00:31 -67.726817 0.996112
BFGS: 10 17:00:31 -67.814242 1.222582
BFGS: 11 17:00:31 -67.931606 1.531111
BFGS: 12 17:00:31 -68.088761 1.919477
BFGS: 13 17:00:31 -68.296925 2.388414
BFGS: 14 17:00:32 -68.567777 2.884191
BFGS: 15 17:00:32 -68.889547 3.050295
BFGS: 16 17:00:32 -69.206855 2.744721
BFGS: 17 17:00:32 -69.465257 2.041528
BFGS: 18 17:00:32 -69.637731 0.977277
BFGS: 19 17:00:32 -69.741258 1.051802
BFGS: 20 17:00:32 -69.841742 1.377814
BFGS: 21 17:00:32 -69.951674 1.034850
BFGS: 22 17:00:32 -69.974801 0.532007
BFGS: 23 17:00:33 -69.990985 0.592985
BFGS: 24 17:00:33 -70.002275 0.723367
BFGS: 25 17:00:33 -70.030861 0.992675
BFGS: 26 17:00:33 -70.056416 1.378991
BFGS: 27 17:00:33 -70.070525 1.324857
BFGS: 28 17:00:33 -70.109947 1.152223
BFGS: 29 17:00:33 -70.134842 0.423113
BFGS: 30 17:00:33 -70.138121 0.252953
BFGS: 31 17:00:34 -70.143713 0.354168
BFGS: 32 17:00:34 -70.155303 0.475358
BFGS: 33 17:00:34 -70.165723 0.383757
BFGS: 34 17:00:34 -70.170839 0.147765
BFGS: 35 17:00:34 -70.171496 0.048969
BFGS: 36 17:00:34 -70.171577 0.020539
BFGS: 37 17:00:34 -70.171615 0.016560
BFGS: 38 17:00:35 -70.171718 0.025194
BFGS: 39 17:00:35 -70.171782 0.020708
BFGS: 40 17:00:35 -70.171805 0.006570
BFGS: 41 17:00:35 -70.171807 0.000751
BFGS: 42 17:00:35 -70.171808 0.000026
BFGS: 43 17:00:36 -70.171808 0.000004
BFGS: 44 17:00:36 -70.171808 0.000000
BFGS: 45 17:00:36 -70.171808 0.000000
Minimization converged after 45 steps.
Maximum force component: 1.1718197176491256e-09 eV/Angstrom
Maximum stress component: 3.3020994973980447e-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 2.55454765e-01 0.00000000e+00]
[0.00000000e+00 7.44545235e-01 0.00000000e+00]
[0.00000000e+00 7.55454765e-01 5.00000000e-01]
[0.00000000e+00 2.44545235e-01 5.00000000e-01]
[5.00000000e-01 2.55454765e-01 5.00000000e-01]
[5.00000000e-01 7.44545235e-01 5.00000000e-01]
[5.00000000e-01 7.55454765e-01 0.00000000e+00]
[5.00000000e-01 2.44545235e-01 0.00000000e+00]
[2.64778876e-01 1.00000000e+00 1.41068506e-36]
[7.35221124e-01 1.00000000e+00 0.00000000e+00]
[2.64778876e-01 5.00000000e-01 5.00000000e-01]
[7.35221124e-01 5.00000000e-01 5.00000000e-01]
[7.64778876e-01 1.00000000e+00 5.00000000e-01]
[2.35221124e-01 1.00000000e+00 5.00000000e-01]
[7.64778876e-01 5.00000000e-01 0.00000000e+00]
[2.35221124e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.101076867062604, 4.580115508486902e-54, 3.081787141598428e-39], [-2.0850177052987703e-53, 8.813279496511326, -5.834682815603223e-17], [5.732141691754593e-37, -3.136315604493412e-17, 4.737209103498701]])
forces = [[-1.30614802e-63 5.52103110e-10 -3.65510538e-27]
[ 1.30614802e-63 -5.52103110e-10 3.65510538e-27]
[-1.30614802e-63 5.52103110e-10 -3.65510538e-27]
[ 1.30614802e-63 -5.52103110e-10 3.65510538e-27]
[-1.30614802e-63 5.52103110e-10 -3.65510538e-27]
[ 1.30614802e-63 -5.52103110e-10 3.65510538e-27]
[-1.30614802e-63 5.52103110e-10 -3.65510538e-27]
[ 1.30614802e-63 -5.52103110e-10 3.65510538e-27]
[ 1.17181972e-09 -3.86580745e-49 5.83906103e-32]
[-1.17181972e-09 5.79871117e-49 -8.75859155e-32]
[ 1.17181972e-09 -3.86580745e-49 5.83906103e-32]
[-1.17181972e-09 -3.14096855e-49 4.74423709e-32]
[ 1.17181972e-09 1.15974223e-48 -1.75171831e-31]
[-1.17181972e-09 3.86580745e-49 -5.83906103e-32]
[ 1.17181972e-09 7.73161490e-49 -1.16781221e-31]
[-1.17181972e-09 -1.05214444e-63 -7.07948347e-49]]
stress = [-3.30209950e-10 -2.25300698e-10 -1.33472985e-10 4.82689923e-87
2.04030939e-33 8.09858069e-64]
energy per atom = -4.385737969082674
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0