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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 17:00:28 -64.217433 1.815033
BFGS: 1 17:00:29 -64.469405 1.245587
BFGS: 2 17:00:29 -64.519023 1.127413
BFGS: 3 17:00:29 -64.645428 1.306422
BFGS: 4 17:00:29 -64.837319 1.849827
BFGS: 5 17:00:29 -65.168819 2.619541
BFGS: 6 17:00:29 -65.600141 2.971596
BFGS: 7 17:00:30 -65.902423 2.442760
BFGS: 8 17:00:30 -66.075373 2.289097
BFGS: 9 17:00:30 -66.211362 2.639334
BFGS: 10 17:00:30 -66.352296 2.745563
BFGS: 11 17:00:30 -66.499924 2.681838
BFGS: 12 17:00:30 -66.647076 2.466483
BFGS: 13 17:00:30 -66.782987 2.113754
BFGS: 14 17:00:31 -66.895045 1.643728
BFGS: 15 17:00:31 -66.977240 1.061436
BFGS: 16 17:00:31 -67.024390 0.671878
BFGS: 17 17:00:31 -67.036295 0.641299
BFGS: 18 17:00:31 -67.040603 0.623887
BFGS: 19 17:00:32 -67.065075 0.510733
BFGS: 20 17:00:32 -67.083530 0.398064
BFGS: 21 17:00:32 -67.097033 0.286547
BFGS: 22 17:00:33 -67.106043 0.241663
BFGS: 23 17:00:33 -67.111087 0.203613
BFGS: 24 17:00:33 -67.116538 0.318031
BFGS: 25 17:00:34 -67.122057 0.354915
BFGS: 26 17:00:34 -67.124896 0.260223
BFGS: 27 17:00:35 -67.125722 0.150678
BFGS: 28 17:00:35 -67.125870 0.149156
BFGS: 29 17:00:35 -67.125938 0.148707
BFGS: 30 17:00:35 -67.125975 0.148407
BFGS: 31 17:00:36 -67.125990 0.148360
BFGS: 32 17:00:36 -67.126012 0.148175
BFGS: 33 17:00:36 -67.126024 0.148083
BFGS: 34 17:00:36 -67.126102 0.147438
BFGS: 35 17:00:37 -67.126261 0.145958
BFGS: 36 17:00:37 -67.126706 0.164252
BFGS: 37 17:00:37 -67.127744 0.209056
BFGS: 38 17:00:37 -67.130016 0.253516
BFGS: 39 17:00:38 -67.133748 0.252345
BFGS: 40 17:00:38 -67.137283 0.159355
BFGS: 41 17:00:38 -67.138755 0.050145
BFGS: 42 17:00:38 -67.138952 0.005927
BFGS: 43 17:00:39 -67.138961 0.000389
BFGS: 44 17:00:39 -67.138961 0.000029
BFGS: 45 17:00:39 -67.138961 0.000004
BFGS: 46 17:00:39 -67.138961 0.000001
BFGS: 47 17:00:39 -67.138961 0.000000
BFGS: 48 17:00:39 -67.138961 0.000000
Minimization converged after 48 steps.
Maximum force component: 1.950376589399117e-09 eV/Angstrom
Maximum stress component: 1.0807621257475297e-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 = [[5.84110490e-36 2.87200046e-01 0.00000000e+00]
[0.00000000e+00 7.12799954e-01 0.00000000e+00]
[5.13926360e-36 7.87200046e-01 5.00000000e-01]
[9.40395481e-38 2.12799954e-01 5.00000000e-01]
[5.00000000e-01 2.87200046e-01 5.00000000e-01]
[5.00000000e-01 7.12799954e-01 5.00000000e-01]
[5.00000000e-01 7.87200046e-01 8.08609961e-32]
[5.00000000e-01 2.12799954e-01 0.00000000e+00]
[2.16517324e-01 1.00000000e+00 7.52316385e-37]
[7.83482676e-01 1.00000000e+00 0.00000000e+00]
[2.16517324e-01 5.00000000e-01 5.00000000e-01]
[7.83482676e-01 5.00000000e-01 5.00000000e-01]
[7.16517324e-01 1.00000000e+00 5.00000000e-01]
[2.83482676e-01 1.00000000e+00 5.00000000e-01]
[7.16517324e-01 5.00000000e-01 0.00000000e+00]
[2.83482676e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.2466117934250835, -2.8318173428169217e-53, -1.6481671448595103e-37], [1.5592221793244466e-52, 9.758942855482747, 7.1095237477218635e-16], [-7.467016700920767e-38, 3.812414202134296e-16, 4.877882683660636]])
forces = [[ 9.70042249e-32 1.56907307e-09 1.14309186e-25]
[-2.50696554e-62 -1.56907307e-09 -1.14309246e-25]
[-6.46694833e-32 1.56907307e-09 1.14309186e-25]
[-3.23347416e-32 -1.56907307e-09 -1.14309216e-25]
[ 9.70042249e-32 1.56907307e-09 1.14309186e-25]
[-2.50696554e-62 -1.56907307e-09 -1.14309246e-25]
[-6.46694833e-32 1.56907307e-09 1.14309186e-25]
[-3.23347416e-32 -1.56907307e-09 -1.14309216e-25]
[-1.95037659e-09 1.05270038e-62 6.12690007e-47]
[ 1.95037659e-09 -1.05270038e-62 -6.12690007e-47]
[-1.95037659e-09 1.05270038e-62 6.12690007e-47]
[ 1.95037659e-09 -1.05270038e-62 -6.12690007e-47]
[-1.95037659e-09 1.05270038e-62 6.12690007e-47]
[ 1.95037659e-09 -1.05270038e-62 -6.12690007e-47]
[-1.95037659e-09 1.05270038e-62 6.12690007e-47]
[ 1.95037659e-09 -1.05270038e-62 -6.12690007e-47]]
stress = [ 3.30872158e-11 4.70057316e-11 -1.08076213e-10 -1.56589458e-25
2.40813141e-34 -8.70505617e-53]
energy per atom = -4.196185044943979
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0