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:
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000
==== 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 17:21:19 -367.629654 0.305344
BFGS: 1 17:21:19 -367.699494 0.204755
BFGS: 2 17:21:19 -367.769546 0.204259
BFGS: 3 17:21:20 -367.791455 0.202811
BFGS: 4 17:21:20 -367.865551 0.195786
BFGS: 5 17:21:21 -367.908114 0.191182
BFGS: 6 17:21:23 -367.949303 0.186684
BFGS: 7 17:21:24 -367.977479 0.183689
BFGS: 8 17:21:25 -368.010061 0.186567
BFGS: 9 17:21:26 -368.042759 0.175907
BFGS: 10 17:21:27 -368.065649 0.172112
BFGS: 11 17:21:28 -368.076068 0.168995
BFGS: 12 17:21:29 -368.081647 0.165567
BFGS: 13 17:21:30 -368.086222 0.160781
BFGS: 14 17:21:32 -368.092512 0.152112
BFGS: 15 17:21:34 -368.103300 0.177379
BFGS: 16 17:21:36 -368.117022 0.222928
BFGS: 17 17:21:37 -368.131443 0.235566
BFGS: 18 17:21:38 -368.146068 0.223352
BFGS: 19 17:21:41 -368.159786 0.189832
BFGS: 20 17:21:43 -368.171136 0.135584
BFGS: 21 17:21:45 -368.178138 0.056199
BFGS: 22 17:21:47 -368.179146 0.013248
BFGS: 23 17:21:47 -368.179279 0.004480
BFGS: 24 17:21:49 -368.179312 0.000964
BFGS: 25 17:21:50 -368.179313 0.000557
BFGS: 26 17:21:51 -368.179314 0.000371
BFGS: 27 17:21:52 -368.179314 0.000180
BFGS: 28 17:21:52 -368.179314 0.000049
BFGS: 29 17:21:53 -368.179314 0.000011
BFGS: 30 17:21:54 -368.179314 0.000002
BFGS: 31 17:21:54 -368.179314 0.000000
BFGS: 32 17:21:55 -368.179314 0.000000
BFGS: 33 17:21:56 -368.179314 0.000000
Minimization converged after 33 steps.
Maximum force component: 1.137035627688891e-09 eV/Angstrom
Maximum stress component: 2.2386447282896377e-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 = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.10817881 0.10817881 0.10817881]
[0.89182119 0.89182119 0.10817881]
[0.89182119 0.10817881 0.89182119]
[0.10817881 0.89182119 0.89182119]
[0.60817881 0.60817881 0.60817881]
[0.39182119 0.39182119 0.60817881]
[0.39182119 0.60817881 0.39182119]
[0.60817881 0.39182119 0.39182119]
[0.06777997 0.06777997 0.28966754]
[0.93222003 0.93222003 0.28966754]
[0.93222003 0.06777997 0.71033246]
[0.06777997 0.93222003 0.71033246]
[0.28966754 0.06777997 0.06777997]
[0.28966754 0.93222003 0.93222003]
[0.71033246 0.93222003 0.06777997]
[0.71033246 0.06777997 0.93222003]
[0.06777997 0.28966754 0.06777997]
[0.93222003 0.28966754 0.93222003]
[0.06777997 0.71033246 0.93222003]
[0.93222003 0.71033246 0.06777997]
[0.56777997 0.56777997 0.78966754]
[0.43222003 0.43222003 0.78966754]
[0.43222003 0.56777997 0.21033246]
[0.56777997 0.43222003 0.21033246]
[0.78966754 0.56777997 0.56777997]
[0.78966754 0.43222003 0.43222003]
[0.21033246 0.43222003 0.56777997]
[0.21033246 0.56777997 0.43222003]
[0.56777997 0.78966754 0.56777997]
[0.43222003 0.78966754 0.43222003]
[0.56777997 0.21033246 0.43222003]
[0.43222003 0.21033246 0.56777997]
[0.51675261 0.86698248 0.73431466]
[0.48324739 0.13301752 0.73431466]
[0.48324739 0.86698248 0.26568534]
[0.51675261 0.13301752 0.26568534]
[0.73431466 0.51675261 0.86698248]
[0.73431466 0.48324739 0.13301752]
[0.26568534 0.48324739 0.86698248]
[0.26568534 0.51675261 0.13301752]
[0.86698248 0.73431466 0.51675261]
[0.13301752 0.73431466 0.48324739]
[0.86698248 0.26568534 0.48324739]
[0.13301752 0.26568534 0.51675261]
[0.86698248 0.51675261 0.73431466]
[0.13301752 0.48324739 0.73431466]
[0.86698248 0.48324739 0.26568534]
[0.13301752 0.51675261 0.26568534]
[0.51675261 0.73431466 0.86698248]
[0.48324739 0.73431466 0.13301752]
[0.48324739 0.26568534 0.86698248]
[0.51675261 0.26568534 0.13301752]
[0.73431466 0.86698248 0.51675261]
[0.73431466 0.13301752 0.48324739]
[0.26568534 0.86698248 0.48324739]
[0.26568534 0.13301752 0.51675261]
[0.01675261 0.36698248 0.23431466]
[0.98324739 0.63301752 0.23431466]
[0.98324739 0.36698248 0.76568534]
[0.01675261 0.63301752 0.76568534]
[0.23431466 0.01675261 0.36698248]
[0.23431466 0.98324739 0.63301752]
[0.76568534 0.98324739 0.36698248]
[0.76568534 0.01675261 0.63301752]
[0.36698248 0.23431466 0.01675261]
[0.63301752 0.23431466 0.98324739]
[0.36698248 0.76568534 0.98324739]
[0.63301752 0.76568534 0.01675261]
[0.36698248 0.01675261 0.23431466]
[0.63301752 0.98324739 0.23431466]
[0.36698248 0.98324739 0.76568534]
[0.63301752 0.01675261 0.76568534]
[0.01675261 0.23431466 0.36698248]
[0.98324739 0.23431466 0.63301752]
[0.98324739 0.76568534 0.36698248]
[0.01675261 0.76568534 0.63301752]
[0.23431466 0.36698248 0.01675261]
[0.23431466 0.63301752 0.98324739]
[0.76568534 0.36698248 0.98324739]
[0.76568534 0.63301752 0.01675261]]
cellpar = Cell([[12.393950661514113, -1.691031446377589e-32, -1.1500351473331024e-32], [4.2049785232542425e-32, 12.393950661514113, -8.773431643126951e-19], [6.931416901771712e-33, -8.773431643124923e-19, 12.393950661514113]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-6.94712683e-10 -6.94712683e-10 -6.94712683e-10]
[ 6.94712683e-10 6.94712683e-10 -6.94712683e-10]
[ 6.94712683e-10 -6.94712683e-10 6.94712683e-10]
[-6.94712683e-10 6.94712683e-10 6.94712683e-10]
[-6.94712683e-10 -6.94712683e-10 -6.94712683e-10]
[ 6.94712683e-10 6.94712683e-10 -6.94712683e-10]
[ 6.94712683e-10 -6.94712683e-10 6.94712683e-10]
[-6.94712683e-10 6.94712683e-10 6.94712683e-10]
[ 1.23680600e-10 1.23680600e-10 -5.07576902e-10]
[-1.23680600e-10 -1.23680600e-10 -5.07576902e-10]
[-1.23680600e-10 1.23680600e-10 5.07576902e-10]
[ 1.23680600e-10 -1.23680600e-10 5.07576902e-10]
[-5.07576902e-10 1.23680600e-10 1.23680600e-10]
[-5.07576902e-10 -1.23680600e-10 -1.23680600e-10]
[ 5.07576902e-10 -1.23680600e-10 1.23680600e-10]
[ 5.07576902e-10 1.23680600e-10 -1.23680600e-10]
[ 1.23680600e-10 -5.07576902e-10 1.23680600e-10]
[-1.23680600e-10 -5.07576902e-10 -1.23680600e-10]
[ 1.23680600e-10 5.07576902e-10 -1.23680600e-10]
[-1.23680600e-10 5.07576902e-10 1.23680600e-10]
[ 1.23680600e-10 1.23680600e-10 -5.07576902e-10]
[-1.23680600e-10 -1.23680600e-10 -5.07576902e-10]
[-1.23680600e-10 1.23680600e-10 5.07576902e-10]
[ 1.23680600e-10 -1.23680600e-10 5.07576902e-10]
[-5.07576902e-10 1.23680600e-10 1.23680600e-10]
[-5.07576902e-10 -1.23680600e-10 -1.23680600e-10]
[ 5.07576902e-10 -1.23680600e-10 1.23680600e-10]
[ 5.07576902e-10 1.23680600e-10 -1.23680600e-10]
[ 1.23680600e-10 -5.07576902e-10 1.23680600e-10]
[-1.23680600e-10 -5.07576902e-10 -1.23680600e-10]
[ 1.23680600e-10 5.07576902e-10 -1.23680600e-10]
[-1.23680600e-10 5.07576902e-10 1.23680600e-10]
[-3.30196948e-10 1.13703563e-09 7.86708310e-10]
[ 3.30196948e-10 -1.13703563e-09 7.86708310e-10]
[ 3.30196948e-10 1.13703563e-09 -7.86708310e-10]
[-3.30196948e-10 -1.13703563e-09 -7.86708310e-10]
[ 7.86708310e-10 -3.30196948e-10 1.13703563e-09]
[ 7.86708310e-10 3.30196948e-10 -1.13703563e-09]
[-7.86708310e-10 3.30196948e-10 1.13703563e-09]
[-7.86708310e-10 -3.30196948e-10 -1.13703563e-09]
[ 1.13703563e-09 7.86708310e-10 -3.30196948e-10]
[-1.13703563e-09 7.86708310e-10 3.30196948e-10]
[ 1.13703563e-09 -7.86708310e-10 3.30196948e-10]
[-1.13703563e-09 -7.86708310e-10 -3.30196948e-10]
[ 1.13703563e-09 -3.30196948e-10 7.86708310e-10]
[-1.13703563e-09 3.30196948e-10 7.86708310e-10]
[ 1.13703563e-09 3.30196948e-10 -7.86708310e-10]
[-1.13703563e-09 -3.30196948e-10 -7.86708310e-10]
[-3.30196948e-10 7.86708310e-10 1.13703563e-09]
[ 3.30196948e-10 7.86708310e-10 -1.13703563e-09]
[ 3.30196948e-10 -7.86708310e-10 1.13703563e-09]
[-3.30196948e-10 -7.86708310e-10 -1.13703563e-09]
[ 7.86708310e-10 1.13703563e-09 -3.30196948e-10]
[ 7.86708310e-10 -1.13703563e-09 3.30196948e-10]
[-7.86708310e-10 1.13703563e-09 3.30196948e-10]
[-7.86708310e-10 -1.13703563e-09 -3.30196948e-10]
[-3.30196948e-10 1.13703563e-09 7.86708310e-10]
[ 3.30196948e-10 -1.13703563e-09 7.86708310e-10]
[ 3.30196948e-10 1.13703563e-09 -7.86708310e-10]
[-3.30196948e-10 -1.13703563e-09 -7.86708310e-10]
[ 7.86708310e-10 -3.30196948e-10 1.13703563e-09]
[ 7.86708310e-10 3.30196948e-10 -1.13703563e-09]
[-7.86708310e-10 3.30196948e-10 1.13703563e-09]
[-7.86708310e-10 -3.30196948e-10 -1.13703563e-09]
[ 1.13703563e-09 7.86708310e-10 -3.30196948e-10]
[-1.13703563e-09 7.86708310e-10 3.30196948e-10]
[ 1.13703563e-09 -7.86708310e-10 3.30196948e-10]
[-1.13703563e-09 -7.86708310e-10 -3.30196948e-10]
[ 1.13703563e-09 -3.30196948e-10 7.86708310e-10]
[-1.13703563e-09 3.30196948e-10 7.86708310e-10]
[ 1.13703563e-09 3.30196948e-10 -7.86708310e-10]
[-1.13703563e-09 -3.30196948e-10 -7.86708310e-10]
[-3.30196948e-10 7.86708310e-10 1.13703563e-09]
[ 3.30196948e-10 7.86708310e-10 -1.13703563e-09]
[ 3.30196948e-10 -7.86708310e-10 1.13703563e-09]
[-3.30196948e-10 -7.86708310e-10 -1.13703563e-09]
[ 7.86708310e-10 1.13703563e-09 -3.30196948e-10]
[ 7.86708310e-10 -1.13703563e-09 3.30196948e-10]
[-7.86708310e-10 1.13703563e-09 3.30196948e-10]
[-7.86708310e-10 -1.13703563e-09 -3.30196948e-10]]
stress = [ 2.23864473e-11 2.23864473e-11 2.23864473e-11 -1.96941409e-27
4.27642354e-50 6.66647966e-60]
energy per atom = -4.489991633672637
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0