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:
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004
==== 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 16:53:22 -64.217433 1.8150
BFGS: 1 16:53:22 -64.469405 1.2456
BFGS: 2 16:53:22 -64.519023 1.1274
BFGS: 3 16:53:22 -64.645428 1.3064
BFGS: 4 16:53:22 -64.837319 1.8498
BFGS: 5 16:53:22 -65.168819 2.6195
BFGS: 6 16:53:22 -65.600141 2.9716
BFGS: 7 16:53:22 -65.902423 2.4428
BFGS: 8 16:53:22 -66.075374 2.2891
BFGS: 9 16:53:22 -66.211363 2.6393
BFGS: 10 16:53:22 -66.352298 2.7456
BFGS: 11 16:53:22 -66.499926 2.6818
BFGS: 12 16:53:22 -66.647079 2.4665
BFGS: 13 16:53:22 -66.782989 2.1137
BFGS: 14 16:53:22 -66.895048 1.6437
BFGS: 15 16:53:22 -66.977243 1.0614
BFGS: 16 16:53:22 -67.024392 0.6719
BFGS: 17 16:53:22 -67.036297 0.6413
BFGS: 18 16:53:22 -67.040605 0.6239
BFGS: 19 16:53:22 -67.065077 0.5107
BFGS: 20 16:53:22 -67.083531 0.3981
BFGS: 21 16:53:22 -67.097033 0.2865
BFGS: 22 16:53:22 -67.106044 0.2417
BFGS: 23 16:53:22 -67.111088 0.2036
BFGS: 24 16:53:22 -67.116539 0.3180
BFGS: 25 16:53:22 -67.122057 0.3549
BFGS: 26 16:53:22 -67.124897 0.2602
BFGS: 27 16:53:22 -67.125722 0.1507
BFGS: 28 16:53:22 -67.125871 0.1492
BFGS: 29 16:53:22 -67.125939 0.1487
BFGS: 30 16:53:22 -67.125975 0.1484
BFGS: 31 16:53:22 -67.125991 0.1484
BFGS: 32 16:53:22 -67.126012 0.1482
BFGS: 33 16:53:22 -67.126025 0.1481
BFGS: 34 16:53:22 -67.126103 0.1474
BFGS: 35 16:53:22 -67.126261 0.1460
BFGS: 36 16:53:22 -67.126706 0.1642
BFGS: 37 16:53:22 -67.127742 0.2090
BFGS: 38 16:53:22 -67.130012 0.2535
BFGS: 39 16:53:22 -67.133743 0.2524
BFGS: 40 16:53:22 -67.137279 0.1596
BFGS: 41 16:53:22 -67.138755 0.0503
BFGS: 42 16:53:22 -67.138952 0.0060
BFGS: 43 16:53:22 -67.138961 0.0004
BFGS: 44 16:53:22 -67.138961 0.0000
BFGS: 45 16:53:22 -67.138961 0.0000
BFGS: 46 16:53:22 -67.138961 0.0000
BFGS: 47 16:53:22 -67.138961 0.0000
BFGS: 48 16:53:22 -67.138961 0.0000
Minimization converged after 48 steps.
Maximum force component: 1.9587323082936878e-09 eV/Angstrom
Maximum stress component: 1.0824197343338461e-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 = [[0.00000000e+00 2.87200047e-01 0.00000000e+00]
[9.40395256e-38 7.12799953e-01 0.00000000e+00]
[0.00000000e+00 7.87200047e-01 5.00000000e-01]
[0.00000000e+00 2.12799953e-01 5.00000000e-01]
[5.00000000e-01 2.87200047e-01 5.00000000e-01]
[5.00000000e-01 7.12799953e-01 5.00000000e-01]
[5.00000000e-01 7.87200047e-01 0.00000000e+00]
[5.00000000e-01 2.12799953e-01 0.00000000e+00]
[2.16517323e-01 1.00000000e+00 0.00000000e+00]
[7.83482677e-01 1.00000000e+00 0.00000000e+00]
[2.16517323e-01 5.00000000e-01 5.00000000e-01]
[7.83482677e-01 5.00000000e-01 5.00000000e-01]
[7.16517323e-01 1.00000000e+00 5.00000000e-01]
[2.83482677e-01 1.00000000e+00 5.00000000e-01]
[7.16517323e-01 5.00000000e-01 0.00000000e+00]
[2.83482677e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.246611772864692, -2.2921083198838553e-55, 1.2843397682720578e-37], [6.93985652771297e-55, 9.758942888995586, 1.937482927250958e-18], [-1.175235135032326e-36, 9.971912046963355e-19, 4.877882672484564]])
forces = [[ 1.12072766e-64 1.57618978e-09 3.12987540e-28]
[-1.12078198e-64 -1.57618978e-09 -3.12964994e-28]
[ 1.12076388e-64 1.57618978e-09 3.12972509e-28]
[-1.12072766e-64 -1.57618978e-09 -3.12987540e-28]
[ 1.12058280e-64 1.57618978e-09 3.13047665e-28]
[-1.12051037e-64 -1.57618978e-09 -3.13077727e-28]
[ 3.23347415e-32 1.57618978e-09 3.13062696e-28]
[-1.12043794e-64 -1.57618978e-09 -3.13107790e-28]
[-1.95873231e-09 8.55719236e-65 -4.79486173e-47]
[ 1.95873231e-09 -8.55719236e-65 4.79486173e-47]
[-1.95873231e-09 -6.14566528e-51 -3.00622730e-32]
[ 1.95873231e-09 -8.55719236e-65 4.79486173e-47]
[-1.95873231e-09 8.55719236e-65 -4.79486173e-47]
[ 1.95873231e-09 -8.55719236e-65 4.79486173e-47]
[-1.95873231e-09 1.22913306e-50 6.01245459e-32]
[ 1.95873231e-09 -1.87950403e-33 -6.01245459e-32]]
stress = [ 3.30019521e-11 4.71092401e-11 -1.08241973e-10 -2.14061179e-90
3.01016428e-35 9.24362143e-66]
energy per atom = -4.196185053768887
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0