[QE-users] Inquiry on Orthogonalizing Wavefunctions with PAW/Ultrasoft Pseudopotentials

[wuk at mail.ustc.edu.cn]

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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