[Wannier] questions on VASPtowannier --2

[YANNING ZHANG]

Hi,

This is still Yanning, and I have two more questions. 

Then I plotted the 3D figures of each wannier orbitals (8 orbitals for Si), and I got the following figures:



It looks like one orbital in 8 different directions. If I wanna get a sp3 orbitals for Si, like the one in the lower panel (Fig. 2 in your review article), should I sum up all valance bands or do sth. else? If yes, do you have a script that can do this, or I need to write a post-processing code?

Finally, I performed a similar calculation for graphene. But when I run VASP with LWANNIER90=T, I got the error of:
internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0    6    0    0   -6    8 mkpoints_change.F
internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0   -6    0    0    6    1 mkpoints_change.F
internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0   -6    0    0    6    1 mkpoints_change.F
internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0    6    0    0   -6    8 mkpoints_change.F
internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0   -6    0    0    6    1 mkpoints_change.F
internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0    6    0    0   -6    8 mkpoints_change.F
internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0   -6    0    0    6    1 mkpoints_change.F
internal error in GENERATE_KPOINTS_TRANS: G vector not found    17    0    0    6    0    0   -6    8 mkpoints_change.F  

Could you give me some hints on the errors, and how to solve it?

Sorry for my long email and questions. I appreciate your nice helps.

Regards

Yanning


YANNING ZHANG

310A Rowland Hall
Department of Physics and Astronomy
University of California, Irvine

yanningz at uci.edu



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