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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