[QE-users] Output of wfck2r.x

[Paolo Giannozzi]

On Fri, Sep 18, 2020 at 8:54 AM Andrew Xu <andrewaccount at gmail.com> wrote:

I know it encodes KS orbitals in real-space, but it's not human-readable.
>

humans don't read KS orbitals.

Alternatively, is there some program/option to turn it into a file with
> numbers in base 10?
>

there is a namelist variable "loctave" that might do what you need. See the
header of wfck2r.f90, and the code itself.
The ordering of real-space wavefunctions is the same as for all real-space
arrays and is described in the developers' manual.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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