Wein users,
I am trying to use BoltzTraP to calculate conductivity for a 001 Si
nanowire. Looking in the ***.outputtrans file I see the following error:
WARNING - kcomp: large error in re-interpolation of elec bands
The error is outputted from line 64 of the kcomp.F90 routine in BoltzTraP.
I think this indicates that the Fourier interpolation of the bands has
failed, since BoltzTraP cannot find the Fermi level after this happens. I
think I may have something wrong with my ***.struct file used by BoltzTraP
based on the k mesh I am using. The ***.struct file is short:
BoltzTraP geometry file
0.6000000000E+02 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.6000000000E+02 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.1026121700E+02
4
1 0 0 0 1 0 0 0 1 ! symmetry rotation
matrix isym = 1
-1 0 0 0 -1 0 0 0 1 ! symmetry rotation
matrix isym = 2
0 1 0 1 0 0 0 0 1 ! symmetry rotation
matrix isym = 3
0 -1 0 -1 0 0 0 0 1 ! symmetry rotation
matrix isym = 4
The nanowire is periodic along the z direction. I have tried several
different k grid combinations that all produce the same error. The only
test k grid that worked with this structure has completely flat energy
bands. I have been able to calculate quantities accurately for bulk Si,
diamond, and graphite. Any suggestions?
Thanks,
Chris
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