element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 17:21:52 -325.815837 3.116787
BFGS: 1 17:21:52 -328.996162 0.457259
BFGS: 2 17:21:52 -329.117563 0.407037
BFGS: 3 17:21:53 -329.338106 0.370310
BFGS: 4 17:21:54 -329.375336 0.359560
BFGS: 5 17:21:54 -329.415766 0.343621
BFGS: 6 17:21:55 -329.431415 0.336533
BFGS: 7 17:21:56 -329.475113 0.311639
BFGS: 8 17:21:57 -329.516590 0.283339
BFGS: 9 17:21:58 -329.556431 0.253545
BFGS: 10 17:21:58 -329.590930 0.222807
BFGS: 11 17:21:59 -329.615789 0.191764
BFGS: 12 17:21:59 -329.629677 0.166885
BFGS: 13 17:22:00 -329.641005 0.151678
BFGS: 14 17:22:00 -329.665055 0.125465
BFGS: 15 17:22:00 -329.689978 0.200775
BFGS: 16 17:22:00 -329.714971 0.242346
BFGS: 17 17:22:00 -329.738445 0.248934
BFGS: 18 17:22:00 -329.758571 0.220875
BFGS: 19 17:22:01 -329.773183 0.154589
BFGS: 20 17:22:01 -329.778919 0.056460
BFGS: 21 17:22:01 -329.779503 0.024557
BFGS: 22 17:22:01 -329.779719 0.002138
BFGS: 23 17:22:01 -329.779723 0.000911
BFGS: 24 17:22:01 -329.779724 0.000225
BFGS: 25 17:22:01 -329.779724 0.000185
BFGS: 26 17:22:01 -329.779724 0.000090
BFGS: 27 17:22:02 -329.779724 0.000025
BFGS: 28 17:22:02 -329.779724 0.000002
BFGS: 29 17:22:02 -329.779724 0.000000
BFGS: 30 17:22:02 -329.779724 0.000000
BFGS: 31 17:22:03 -329.779724 0.000000
BFGS: 32 17:22:03 -329.779724 0.000000
Minimization converged after 32 steps.
Maximum force component: 3.0038620572418288e-09 eV/Angstrom
Maximum stress component: 1.0352482861611739e-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', '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 = [[2.56630154e-34 2.56790659e-34 2.56790659e-34]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.06910808e-01 1.06910808e-01 1.06910808e-01]
[8.93089192e-01 8.93089192e-01 1.06910808e-01]
[8.93089192e-01 1.06910808e-01 8.93089192e-01]
[1.06910808e-01 8.93089192e-01 8.93089192e-01]
[6.06910808e-01 6.06910808e-01 6.06910808e-01]
[3.93089192e-01 3.93089192e-01 6.06910808e-01]
[3.93089192e-01 6.06910808e-01 3.93089192e-01]
[6.06910808e-01 3.93089192e-01 3.93089192e-01]
[6.79618323e-02 6.79618323e-02 2.87936014e-01]
[9.32038168e-01 9.32038168e-01 2.87936014e-01]
[9.32038168e-01 6.79618323e-02 7.12063986e-01]
[6.79618323e-02 9.32038168e-01 7.12063986e-01]
[2.87936014e-01 6.79618323e-02 6.79618323e-02]
[2.87936014e-01 9.32038168e-01 9.32038168e-01]
[7.12063986e-01 9.32038168e-01 6.79618323e-02]
[7.12063986e-01 6.79618323e-02 9.32038168e-01]
[6.79618323e-02 2.87936014e-01 6.79618323e-02]
[9.32038168e-01 2.87936014e-01 9.32038168e-01]
[6.79618323e-02 7.12063986e-01 9.32038168e-01]
[9.32038168e-01 7.12063986e-01 6.79618323e-02]
[5.67961832e-01 5.67961832e-01 7.87936014e-01]
[4.32038168e-01 4.32038168e-01 7.87936014e-01]
[4.32038168e-01 5.67961832e-01 2.12063986e-01]
[5.67961832e-01 4.32038168e-01 2.12063986e-01]
[7.87936014e-01 5.67961832e-01 5.67961832e-01]
[7.87936014e-01 4.32038168e-01 4.32038168e-01]
[2.12063986e-01 4.32038168e-01 5.67961832e-01]
[2.12063986e-01 5.67961832e-01 4.32038168e-01]
[5.67961832e-01 7.87936014e-01 5.67961832e-01]
[4.32038168e-01 7.87936014e-01 4.32038168e-01]
[5.67961832e-01 2.12063986e-01 4.32038168e-01]
[4.32038168e-01 2.12063986e-01 5.67961832e-01]
[5.21917182e-01 8.65219213e-01 7.35630003e-01]
[4.78082818e-01 1.34780787e-01 7.35630003e-01]
[4.78082818e-01 8.65219213e-01 2.64369997e-01]
[5.21917182e-01 1.34780787e-01 2.64369997e-01]
[7.35630003e-01 5.21917182e-01 8.65219213e-01]
[7.35630003e-01 4.78082818e-01 1.34780787e-01]
[2.64369997e-01 4.78082818e-01 8.65219213e-01]
[2.64369997e-01 5.21917182e-01 1.34780787e-01]
[8.65219213e-01 7.35630003e-01 5.21917182e-01]
[1.34780787e-01 7.35630003e-01 4.78082818e-01]
[8.65219213e-01 2.64369997e-01 4.78082818e-01]
[1.34780787e-01 2.64369997e-01 5.21917182e-01]
[8.65219213e-01 5.21917182e-01 7.35630003e-01]
[1.34780787e-01 4.78082818e-01 7.35630003e-01]
[8.65219213e-01 4.78082818e-01 2.64369997e-01]
[1.34780787e-01 5.21917182e-01 2.64369997e-01]
[5.21917182e-01 7.35630003e-01 8.65219213e-01]
[4.78082818e-01 7.35630003e-01 1.34780787e-01]
[4.78082818e-01 2.64369997e-01 8.65219213e-01]
[5.21917182e-01 2.64369997e-01 1.34780787e-01]
[7.35630003e-01 8.65219213e-01 5.21917182e-01]
[7.35630003e-01 1.34780787e-01 4.78082818e-01]
[2.64369997e-01 8.65219213e-01 4.78082818e-01]
[2.64369997e-01 1.34780787e-01 5.21917182e-01]
[2.19171825e-02 3.65219213e-01 2.35630003e-01]
[9.78082818e-01 6.34780787e-01 2.35630003e-01]
[9.78082818e-01 3.65219213e-01 7.64369997e-01]
[2.19171825e-02 6.34780787e-01 7.64369997e-01]
[2.35630003e-01 2.19171825e-02 3.65219213e-01]
[2.35630003e-01 9.78082818e-01 6.34780787e-01]
[7.64369997e-01 9.78082818e-01 3.65219213e-01]
[7.64369997e-01 2.19171825e-02 6.34780787e-01]
[3.65219213e-01 2.35630003e-01 2.19171825e-02]
[6.34780787e-01 2.35630003e-01 9.78082818e-01]
[3.65219213e-01 7.64369997e-01 9.78082818e-01]
[6.34780787e-01 7.64369997e-01 2.19171825e-02]
[3.65219213e-01 2.19171825e-02 2.35630003e-01]
[6.34780787e-01 9.78082818e-01 2.35630003e-01]
[3.65219213e-01 9.78082818e-01 7.64369997e-01]
[6.34780787e-01 2.19171825e-02 7.64369997e-01]
[2.19171825e-02 2.35630003e-01 3.65219213e-01]
[9.78082818e-01 2.35630003e-01 6.34780787e-01]
[9.78082818e-01 7.64369997e-01 3.65219213e-01]
[2.19171825e-02 7.64369997e-01 6.34780787e-01]
[2.35630003e-01 3.65219213e-01 2.19171825e-02]
[2.35630003e-01 6.34780787e-01 9.78082818e-01]
[7.64369997e-01 3.65219213e-01 9.78082818e-01]
[7.64369997e-01 6.34780787e-01 2.19171825e-02]]
cellpar = Cell([[12.59672788971467, -8.923203334468635e-33, -9.55765100219062e-33], [4.940878548087506e-32, 12.59672788971467, -3.900838850995874e-19], [9.830730239058293e-33, -3.900838850994301e-19, 12.59672788971467]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.24760588e-09 -1.24760588e-09 -1.24760588e-09]
[ 1.24760588e-09 1.24760588e-09 -1.24760588e-09]
[ 1.24760588e-09 -1.24760588e-09 1.24760588e-09]
[-1.24760588e-09 1.24760588e-09 1.24760588e-09]
[-1.24760588e-09 -1.24760588e-09 -1.24760588e-09]
[ 1.24760588e-09 1.24760588e-09 -1.24760588e-09]
[ 1.24760588e-09 -1.24760588e-09 1.24760588e-09]
[-1.24760588e-09 1.24760588e-09 1.24760588e-09]
[-7.62362706e-10 -7.62362706e-10 -4.90403435e-10]
[ 7.62362706e-10 7.62362706e-10 -4.90403435e-10]
[ 7.62362706e-10 -7.62362706e-10 4.90403435e-10]
[-7.62362706e-10 7.62362706e-10 4.90403435e-10]
[-4.90403435e-10 -7.62362706e-10 -7.62362706e-10]
[-4.90403435e-10 7.62362706e-10 7.62362706e-10]
[ 4.90403435e-10 7.62362706e-10 -7.62362706e-10]
[ 4.90403435e-10 -7.62362706e-10 7.62362706e-10]
[-7.62362706e-10 -4.90403435e-10 -7.62362706e-10]
[ 7.62362706e-10 -4.90403435e-10 7.62362706e-10]
[-7.62362706e-10 4.90403435e-10 7.62362706e-10]
[ 7.62362706e-10 4.90403435e-10 -7.62362706e-10]
[-7.62362706e-10 -7.62362706e-10 -4.90403435e-10]
[ 7.62362706e-10 7.62362706e-10 -4.90403435e-10]
[ 7.62362706e-10 -7.62362706e-10 4.90403435e-10]
[-7.62362706e-10 7.62362706e-10 4.90403435e-10]
[-4.90403435e-10 -7.62362706e-10 -7.62362706e-10]
[-4.90403435e-10 7.62362706e-10 7.62362706e-10]
[ 4.90403435e-10 7.62362706e-10 -7.62362706e-10]
[ 4.90403435e-10 -7.62362706e-10 7.62362706e-10]
[-7.62362706e-10 -4.90403435e-10 -7.62362706e-10]
[ 7.62362706e-10 -4.90403435e-10 7.62362706e-10]
[-7.62362706e-10 4.90403435e-10 7.62362706e-10]
[ 7.62362706e-10 4.90403435e-10 -7.62362706e-10]
[ 1.28226618e-09 -3.00386206e-09 1.23052121e-09]
[-1.28226618e-09 3.00386206e-09 1.23052121e-09]
[-1.28226618e-09 -3.00386206e-09 -1.23052121e-09]
[ 1.28226618e-09 3.00386206e-09 -1.23052121e-09]
[ 1.23052121e-09 1.28226618e-09 -3.00386206e-09]
[ 1.23052121e-09 -1.28226618e-09 3.00386206e-09]
[-1.23052121e-09 -1.28226618e-09 -3.00386206e-09]
[-1.23052121e-09 1.28226618e-09 3.00386206e-09]
[-3.00386206e-09 1.23052121e-09 1.28226618e-09]
[ 3.00386206e-09 1.23052121e-09 -1.28226618e-09]
[-3.00386206e-09 -1.23052121e-09 -1.28226618e-09]
[ 3.00386206e-09 -1.23052121e-09 1.28226618e-09]
[-3.00386206e-09 1.28226618e-09 1.23052121e-09]
[ 3.00386206e-09 -1.28226618e-09 1.23052121e-09]
[-3.00386206e-09 -1.28226618e-09 -1.23052121e-09]
[ 3.00386206e-09 1.28226618e-09 -1.23052121e-09]
[ 1.28226618e-09 1.23052121e-09 -3.00386206e-09]
[-1.28226618e-09 1.23052121e-09 3.00386206e-09]
[-1.28226618e-09 -1.23052121e-09 -3.00386206e-09]
[ 1.28226618e-09 -1.23052121e-09 3.00386206e-09]
[ 1.23052121e-09 -3.00386206e-09 1.28226618e-09]
[ 1.23052121e-09 3.00386206e-09 -1.28226618e-09]
[-1.23052121e-09 -3.00386206e-09 -1.28226618e-09]
[-1.23052121e-09 3.00386206e-09 1.28226618e-09]
[ 1.28226618e-09 -3.00386206e-09 1.23052121e-09]
[-1.28226618e-09 3.00386206e-09 1.23052121e-09]
[-1.28226618e-09 -3.00386206e-09 -1.23052121e-09]
[ 1.28226618e-09 3.00386206e-09 -1.23052121e-09]
[ 1.23052121e-09 1.28226618e-09 -3.00386206e-09]
[ 1.23052121e-09 -1.28226618e-09 3.00386206e-09]
[-1.23052121e-09 -1.28226618e-09 -3.00386206e-09]
[-1.23052121e-09 1.28226618e-09 3.00386206e-09]
[-3.00386206e-09 1.23052121e-09 1.28226618e-09]
[ 3.00386206e-09 1.23052121e-09 -1.28226618e-09]
[-3.00386206e-09 -1.23052121e-09 -1.28226618e-09]
[ 3.00386206e-09 -1.23052121e-09 1.28226618e-09]
[-3.00386206e-09 1.28226618e-09 1.23052121e-09]
[ 3.00386206e-09 -1.28226618e-09 1.23052121e-09]
[-3.00386206e-09 -1.28226618e-09 -1.23052121e-09]
[ 3.00386206e-09 1.28226618e-09 -1.23052121e-09]
[ 1.28226618e-09 1.23052121e-09 -3.00386206e-09]
[-1.28226618e-09 1.23052121e-09 3.00386206e-09]
[-1.28226618e-09 -1.23052121e-09 -3.00386206e-09]
[ 1.28226618e-09 -1.23052121e-09 3.00386206e-09]
[ 1.23052121e-09 -3.00386206e-09 1.28226618e-09]
[ 1.23052121e-09 3.00386206e-09 -1.28226618e-09]
[-1.23052121e-09 -3.00386206e-09 -1.28226618e-09]
[-1.23052121e-09 3.00386206e-09 1.28226618e-09]]
stress = [ 1.03524829e-11 1.03524829e-11 1.03524829e-11 -3.13635386e-29
7.76792393e-35 -1.24084042e-52]
energy per atom = -4.021703948545793
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0