Dear QE Developers and Users,
I am developing code to interpolate band structures, which necessitates the use
of orthogonal wavefunctions. When working with PAW or ultrasoft
pseudopotentials, the wavefunctions generated are nonorthogonal. I understand
that orthogonalization can theoretically be achieved using a transformation
operator T, such that psi_orthogonal = T psi_nonorthogonal. However, I am
uncertain how to implement or obtain this transformation operator T within the
QE code.
Could anyone provide insights or methods for computing T in the QE framework?
Either real space or reciprocal space would be acceptable.
Thank you for your assistance and valuable time.
Best regards,
Kai Wu
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