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:
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 16:29:50 -371.197484 0.819942
BFGS: 1 16:29:51 -371.575347 0.435900
BFGS: 2 16:29:51 -371.794061 0.271580
BFGS: 3 16:29:52 -371.848743 0.221177
BFGS: 4 16:29:52 -371.975247 0.184431
BFGS: 5 16:29:52 -372.000627 0.137305
BFGS: 6 16:29:52 -372.037450 0.128607
BFGS: 7 16:29:53 -372.068429 0.131966
BFGS: 8 16:29:53 -372.102461 0.263802
BFGS: 9 16:29:53 -372.135761 0.329711
BFGS: 10 16:29:53 -372.175472 0.310632
BFGS: 11 16:29:53 -372.209114 0.188668
BFGS: 12 16:29:53 -372.224634 0.056685
BFGS: 13 16:29:53 -372.227175 0.029541
BFGS: 14 16:29:54 -372.227422 0.028376
BFGS: 15 16:29:54 -372.227502 0.027978
BFGS: 16 16:29:54 -372.227600 0.027447
BFGS: 17 16:29:54 -372.227758 0.026321
BFGS: 18 16:29:54 -372.228065 0.023589
BFGS: 19 16:29:54 -372.228599 0.021529
BFGS: 20 16:29:54 -372.229309 0.024910
BFGS: 21 16:29:54 -372.229864 0.017717
BFGS: 22 16:29:54 -372.230070 0.008123
BFGS: 23 16:29:55 -372.230105 0.003046
BFGS: 24 16:29:55 -372.230109 0.000846
BFGS: 25 16:29:55 -372.230110 0.000197
BFGS: 26 16:29:55 -372.230110 0.000028
BFGS: 27 16:29:55 -372.230110 0.000004
BFGS: 28 16:29:56 -372.230110 0.000001
BFGS: 29 16:29:56 -372.230110 0.000000
BFGS: 30 16:29:56 -372.230110 0.000000
BFGS: 31 16:29:56 -372.230110 0.000000
BFGS: 32 16:29:56 -372.230110 0.000000
Minimization converged after 32 steps.
Maximum force component: 2.9403412943734374e-09 eV/Angstrom
Maximum stress component: 6.652978339454871e-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 = [[1.11153291e-36 3.28780441e-49 3.28780441e-49]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.07520539e-01 1.07520539e-01 1.07520539e-01]
[8.92479461e-01 8.92479461e-01 1.07520539e-01]
[8.92479461e-01 1.07520539e-01 8.92479461e-01]
[1.07520539e-01 8.92479461e-01 8.92479461e-01]
[6.07520539e-01 6.07520539e-01 6.07520539e-01]
[3.92479461e-01 3.92479461e-01 6.07520539e-01]
[3.92479461e-01 6.07520539e-01 3.92479461e-01]
[6.07520539e-01 3.92479461e-01 3.92479461e-01]
[6.73352290e-02 6.73352290e-02 2.87600327e-01]
[9.32664771e-01 9.32664771e-01 2.87600327e-01]
[9.32664771e-01 6.73352290e-02 7.12399673e-01]
[6.73352290e-02 9.32664771e-01 7.12399673e-01]
[2.87600327e-01 6.73352290e-02 6.73352290e-02]
[2.87600327e-01 9.32664771e-01 9.32664771e-01]
[7.12399673e-01 9.32664771e-01 6.73352290e-02]
[7.12399673e-01 6.73352290e-02 9.32664771e-01]
[6.73352290e-02 2.87600327e-01 6.73352290e-02]
[9.32664771e-01 2.87600327e-01 9.32664771e-01]
[6.73352290e-02 7.12399673e-01 9.32664771e-01]
[9.32664771e-01 7.12399673e-01 6.73352290e-02]
[5.67335229e-01 5.67335229e-01 7.87600327e-01]
[4.32664771e-01 4.32664771e-01 7.87600327e-01]
[4.32664771e-01 5.67335229e-01 2.12399673e-01]
[5.67335229e-01 4.32664771e-01 2.12399673e-01]
[7.87600327e-01 5.67335229e-01 5.67335229e-01]
[7.87600327e-01 4.32664771e-01 4.32664771e-01]
[2.12399673e-01 4.32664771e-01 5.67335229e-01]
[2.12399673e-01 5.67335229e-01 4.32664771e-01]
[5.67335229e-01 7.87600327e-01 5.67335229e-01]
[4.32664771e-01 7.87600327e-01 4.32664771e-01]
[5.67335229e-01 2.12399673e-01 4.32664771e-01]
[4.32664771e-01 2.12399673e-01 5.67335229e-01]
[5.15406252e-01 8.65886781e-01 7.33047479e-01]
[4.84593748e-01 1.34113219e-01 7.33047479e-01]
[4.84593748e-01 8.65886781e-01 2.66952521e-01]
[5.15406252e-01 1.34113219e-01 2.66952521e-01]
[7.33047479e-01 5.15406252e-01 8.65886781e-01]
[7.33047479e-01 4.84593748e-01 1.34113219e-01]
[2.66952521e-01 4.84593748e-01 8.65886781e-01]
[2.66952521e-01 5.15406252e-01 1.34113219e-01]
[8.65886781e-01 7.33047479e-01 5.15406252e-01]
[1.34113219e-01 7.33047479e-01 4.84593748e-01]
[8.65886781e-01 2.66952521e-01 4.84593748e-01]
[1.34113219e-01 2.66952521e-01 5.15406252e-01]
[8.65886781e-01 5.15406252e-01 7.33047479e-01]
[1.34113219e-01 4.84593748e-01 7.33047479e-01]
[8.65886781e-01 4.84593748e-01 2.66952521e-01]
[1.34113219e-01 5.15406252e-01 2.66952521e-01]
[5.15406252e-01 7.33047479e-01 8.65886781e-01]
[4.84593748e-01 7.33047479e-01 1.34113219e-01]
[4.84593748e-01 2.66952521e-01 8.65886781e-01]
[5.15406252e-01 2.66952521e-01 1.34113219e-01]
[7.33047479e-01 8.65886781e-01 5.15406252e-01]
[7.33047479e-01 1.34113219e-01 4.84593748e-01]
[2.66952521e-01 8.65886781e-01 4.84593748e-01]
[2.66952521e-01 1.34113219e-01 5.15406252e-01]
[1.54062524e-02 3.65886781e-01 2.33047479e-01]
[9.84593748e-01 6.34113219e-01 2.33047479e-01]
[9.84593748e-01 3.65886781e-01 7.66952521e-01]
[1.54062524e-02 6.34113219e-01 7.66952521e-01]
[2.33047479e-01 1.54062524e-02 3.65886781e-01]
[2.33047479e-01 9.84593748e-01 6.34113219e-01]
[7.66952521e-01 9.84593748e-01 3.65886781e-01]
[7.66952521e-01 1.54062524e-02 6.34113219e-01]
[3.65886781e-01 2.33047479e-01 1.54062524e-02]
[6.34113219e-01 2.33047479e-01 9.84593748e-01]
[3.65886781e-01 7.66952521e-01 9.84593748e-01]
[6.34113219e-01 7.66952521e-01 1.54062524e-02]
[3.65886781e-01 1.54062524e-02 2.33047479e-01]
[6.34113219e-01 9.84593748e-01 2.33047479e-01]
[3.65886781e-01 9.84593748e-01 7.66952521e-01]
[6.34113219e-01 1.54062524e-02 7.66952521e-01]
[1.54062524e-02 2.33047479e-01 3.65886781e-01]
[9.84593748e-01 2.33047479e-01 6.34113219e-01]
[9.84593748e-01 7.66952521e-01 3.65886781e-01]
[1.54062524e-02 7.66952521e-01 6.34113219e-01]
[2.33047479e-01 3.65886781e-01 1.54062524e-02]
[2.33047479e-01 6.34113219e-01 9.84593748e-01]
[7.66952521e-01 3.65886781e-01 9.84593748e-01]
[7.66952521e-01 6.34113219e-01 1.54062524e-02]]
cellpar = Cell([[12.486650921440376, 1.3606726882041445e-32, 7.64600235423406e-33], [4.466368156353832e-32, 12.486650921440376, 5.301415331025216e-19], [-7.743251876296356e-33, 5.301415331027253e-19, 12.486650921440376]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.41269011e-09 1.41269011e-09 1.41269011e-09]
[-1.41269011e-09 -1.41269011e-09 1.41269011e-09]
[-1.41269011e-09 1.41269011e-09 -1.41269011e-09]
[ 1.41269011e-09 -1.41269011e-09 -1.41269011e-09]
[ 1.41269011e-09 1.41269011e-09 1.41269011e-09]
[-1.41269011e-09 -1.41269011e-09 1.41269011e-09]
[-1.41269011e-09 1.41269011e-09 -1.41269011e-09]
[ 1.41269011e-09 -1.41269011e-09 -1.41269011e-09]
[-1.14705610e-09 -1.14705610e-09 1.86866174e-09]
[ 1.14705610e-09 1.14705610e-09 1.86866174e-09]
[ 1.14705610e-09 -1.14705610e-09 -1.86866174e-09]
[-1.14705610e-09 1.14705610e-09 -1.86866174e-09]
[ 1.86866174e-09 -1.14705610e-09 -1.14705610e-09]
[ 1.86866174e-09 1.14705610e-09 1.14705610e-09]
[-1.86866174e-09 1.14705610e-09 -1.14705610e-09]
[-1.86866174e-09 -1.14705610e-09 1.14705610e-09]
[-1.14705610e-09 1.86866174e-09 -1.14705610e-09]
[ 1.14705610e-09 1.86866174e-09 1.14705610e-09]
[-1.14705610e-09 -1.86866174e-09 1.14705610e-09]
[ 1.14705610e-09 -1.86866174e-09 -1.14705610e-09]
[-1.14705610e-09 -1.14705610e-09 1.86866174e-09]
[ 1.14705610e-09 1.14705610e-09 1.86866174e-09]
[ 1.14705610e-09 -1.14705610e-09 -1.86866174e-09]
[-1.14705610e-09 1.14705610e-09 -1.86866174e-09]
[ 1.86866174e-09 -1.14705610e-09 -1.14705610e-09]
[ 1.86866174e-09 1.14705610e-09 1.14705610e-09]
[-1.86866174e-09 1.14705610e-09 -1.14705610e-09]
[-1.86866174e-09 -1.14705610e-09 1.14705610e-09]
[-1.14705610e-09 1.86866174e-09 -1.14705610e-09]
[ 1.14705610e-09 1.86866174e-09 1.14705610e-09]
[-1.14705610e-09 -1.86866174e-09 1.14705610e-09]
[ 1.14705610e-09 -1.86866174e-09 -1.14705610e-09]
[ 8.81108371e-10 -2.94034129e-09 -8.19136780e-10]
[-8.81108371e-10 2.94034129e-09 -8.19136780e-10]
[-8.81108371e-10 -2.94034129e-09 8.19136780e-10]
[ 8.81108371e-10 2.94034129e-09 8.19136780e-10]
[-8.19136780e-10 8.81108371e-10 -2.94034129e-09]
[-8.19136780e-10 -8.81108371e-10 2.94034129e-09]
[ 8.19136780e-10 -8.81108371e-10 -2.94034129e-09]
[ 8.19136780e-10 8.81108371e-10 2.94034129e-09]
[-2.94034129e-09 -8.19136780e-10 8.81108371e-10]
[ 2.94034129e-09 -8.19136780e-10 -8.81108371e-10]
[-2.94034129e-09 8.19136780e-10 -8.81108371e-10]
[ 2.94034129e-09 8.19136780e-10 8.81108371e-10]
[-2.94034129e-09 8.81108371e-10 -8.19136780e-10]
[ 2.94034129e-09 -8.81108371e-10 -8.19136780e-10]
[-2.94034129e-09 -8.81108371e-10 8.19136780e-10]
[ 2.94034129e-09 8.81108371e-10 8.19136780e-10]
[ 8.81108371e-10 -8.19136780e-10 -2.94034129e-09]
[-8.81108371e-10 -8.19136780e-10 2.94034129e-09]
[-8.81108371e-10 8.19136780e-10 -2.94034129e-09]
[ 8.81108371e-10 8.19136780e-10 2.94034129e-09]
[-8.19136780e-10 -2.94034129e-09 8.81108371e-10]
[-8.19136780e-10 2.94034129e-09 -8.81108371e-10]
[ 8.19136780e-10 -2.94034129e-09 -8.81108371e-10]
[ 8.19136780e-10 2.94034129e-09 8.81108371e-10]
[ 8.81108371e-10 -2.94034129e-09 -8.19136780e-10]
[-8.81108371e-10 2.94034129e-09 -8.19136780e-10]
[-8.81108371e-10 -2.94034129e-09 8.19136780e-10]
[ 8.81108371e-10 2.94034129e-09 8.19136780e-10]
[-8.19136780e-10 8.81108371e-10 -2.94034129e-09]
[-8.19136780e-10 -8.81108371e-10 2.94034129e-09]
[ 8.19136780e-10 -8.81108371e-10 -2.94034129e-09]
[ 8.19136780e-10 8.81108371e-10 2.94034129e-09]
[-2.94034129e-09 -8.19136780e-10 8.81108371e-10]
[ 2.94034129e-09 -8.19136780e-10 -8.81108371e-10]
[-2.94034129e-09 8.19136780e-10 -8.81108371e-10]
[ 2.94034129e-09 8.19136780e-10 8.81108371e-10]
[-2.94034129e-09 8.81108371e-10 -8.19136780e-10]
[ 2.94034129e-09 -8.81108371e-10 -8.19136780e-10]
[-2.94034129e-09 -8.81108371e-10 8.19136780e-10]
[ 2.94034129e-09 8.81108371e-10 8.19136780e-10]
[ 8.81108371e-10 -8.19136780e-10 -2.94034129e-09]
[-8.81108371e-10 -8.19136780e-10 2.94034129e-09]
[-8.81108371e-10 8.19136780e-10 -2.94034129e-09]
[ 8.81108371e-10 8.19136780e-10 2.94034129e-09]
[-8.19136780e-10 -2.94034129e-09 8.81108371e-10]
[-8.19136780e-10 2.94034129e-09 -8.81108371e-10]
[ 8.19136780e-10 -2.94034129e-09 -8.81108371e-10]
[ 8.19136780e-10 2.94034129e-09 8.81108371e-10]]
stress = [-6.65297834e-11 -6.65297834e-11 -6.65297834e-11 -2.57939566e-29
4.21625866e-34 -2.85864428e-53]
energy per atom = -4.5393915826304525
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0