[Pw_forum] anything wrong with my wannier calculation?

[Mithra Chan]

Dear all,

I am doing a test on the WANNIER90. The system is very simple, GaAs, which
is the same as EXAMPLE01. I did the wannier calculations after SCF, NSCF and
pw2wan. For the wannier orbitals, I want to interplate 8 for which the
initial projection is based on Ga:l=0;l=1 and As:l=0;l=1. However, the final
result of $NAME_hr.dat shows that the wannier orbitals are nonorthogonal on
the same site because the overlap matrix has non-zero elements among wannier
orbitals either on the Ga or on the As. Is there anything wrong with my
Calculation? Any suggestion will be appreciated.

Thanks a lot.

Best regards,

Mithra Chan

-- 
Dr. Mithra Chan,
Department of Physics, National University of Singapore, Singapore
chan.mithra at gmail.com
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