element(s):
['Si']
AFLOW prototype label:
A_cI16_206_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.657', '0.10135586']
model name:
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.10135586 0.10135586 0.10135586]]
spacegroup =  206
cell =  [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:39:24      -24.608222       13.5402
BFGS:    1 17:39:24      -28.446534       10.8553
BFGS:    2 17:39:24      -30.658350        8.4827
BFGS:    3 17:39:24      -31.892842        7.8961
BFGS:    4 17:39:24      -33.057707        7.5495
BFGS:    5 17:39:24      -34.198671        7.2104
BFGS:    6 17:39:24      -35.310443        6.8244
BFGS:    7 17:39:24      -36.380974        6.3724
BFGS:    8 17:39:24      -37.397781        5.8494
BFGS:    9 17:39:24      -38.350053        5.2578
BFGS:   10 17:39:24      -39.229759        4.6044
BFGS:   11 17:39:24      -40.032583        3.8984
BFGS:   12 17:39:24      -40.758988        3.1506
BFGS:   13 17:39:24      -41.415574        2.3721
BFGS:   14 17:39:24      -42.016576        2.5105
BFGS:   15 17:39:24      -42.584514        2.9047
BFGS:   16 17:39:24      -43.147513        3.3929
BFGS:   17 17:39:24      -43.730575        3.9574
BFGS:   18 17:39:24      -44.343109        4.5492
BFGS:   19 17:39:24      -44.975960        5.0996
BFGS:   20 17:39:24      -45.616501        5.5414
BFGS:   21 17:39:24      -46.245914        5.8112
BFGS:   22 17:39:24      -46.838281        5.8494
BFGS:   23 17:39:24      -47.375407        5.6608
BFGS:   24 17:39:24      -47.893197        5.2519
BFGS:   25 17:39:24      -48.334349        4.5221
BFGS:   26 17:39:24      -48.654680        4.0154
BFGS:   27 17:39:24      -48.802230        3.3064
BFGS:   28 17:39:24      -48.873941        3.3025
BFGS:   29 17:39:24      -49.210459        3.1427
BFGS:   30 17:39:24      -49.541389        2.9391
BFGS:   31 17:39:24      -49.854928        2.7240
BFGS:   32 17:39:24      -50.147033        2.5088
BFGS:   33 17:39:24      -50.416559        2.2783
BFGS:   34 17:39:24      -50.606826        1.4010
BFGS:   35 17:39:24      -50.758115        0.4462
BFGS:   36 17:39:24      -50.772595        0.2673
BFGS:   37 17:39:24      -50.791206        0.2551
BFGS:   38 17:39:24      -50.956402        0.1435
BFGS:   39 17:39:24      -51.005770        0.3284
BFGS:   40 17:39:24      -51.014568        0.0621
BFGS:   41 17:39:24      -51.015485        0.0025
BFGS:   42 17:39:24      -51.015504        0.0001
BFGS:   43 17:39:24      -51.015504        0.0000
BFGS:   44 17:39:24      -51.015504        0.0000
BFGS:   45 17:39:24      -51.015504        0.0000
Minimization converged after 45 steps.
Maximum force component: 1.7582621267507134e-11 eV/Angstrom
Maximum stress component: 2.9260350551182074e-12 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 =  [[0.125 0.125 0.125]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.625 0.625 0.625]
 [0.875 0.375 0.125]
 [0.375 0.125 0.875]
 [0.125 0.875 0.375]
 [0.875 0.875 0.875]
 [0.625 0.125 0.375]
 [0.125 0.375 0.625]
 [0.375 0.625 0.125]
 [0.375 0.375 0.375]
 [0.125 0.625 0.875]
 [0.625 0.875 0.125]
 [0.875 0.125 0.625]]
cellpar =  Cell([[6.263242208986943, 2.892447581542232e-36, 0.0], [-2.5128647269675703e-36, 6.263242208986943, 0.0], [0.0, 0.0, 6.263242208986943]])
forces =  [[-1.75826213e-11 -1.75826213e-11 -1.75826213e-11]
 [ 1.75826213e-11  1.75826213e-11 -1.75826213e-11]
 [ 1.75826213e-11 -1.75826213e-11  1.75826213e-11]
 [-1.75826213e-11  1.75826213e-11  1.75826213e-11]
 [-1.75826213e-11 -1.75826213e-11 -1.75826213e-11]
 [ 1.75826213e-11  1.75826213e-11 -1.75826213e-11]
 [ 1.75826213e-11 -1.75826213e-11  1.75826213e-11]
 [-1.75826213e-11  1.75826213e-11  1.75826213e-11]
 [ 1.75826213e-11  1.75826213e-11  1.75826213e-11]
 [-1.75826213e-11 -1.75826213e-11  1.75826213e-11]
 [-1.75826213e-11  1.75826213e-11 -1.75826213e-11]
 [ 1.75826213e-11 -1.75826213e-11 -1.75826213e-11]
 [ 1.75826213e-11  1.75826213e-11  1.75826213e-11]
 [-1.75826213e-11 -1.75826213e-11  1.75826213e-11]
 [-1.75826213e-11  1.75826213e-11 -1.75826213e-11]
 [ 1.75826213e-11 -1.75826213e-11 -1.75826213e-11]]
stress =  [-2.92603506e-12 -2.92603506e-12 -2.92603506e-12  0.00000000e+00
  0.00000000e+00 -3.35158910e-33]
energy per atom =  -3.1884690084987817
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_cI16_206_c, while relaxed is A_cI16_230_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.