[Wannier] projection on user-defined hybrid orbitals

[Seonghoon Jang]

Dear all,

I found where I can replace orbital bases; pw2wannier90.f90 that creates an
Amn file. I tried the orbitals that I wanted, and it worked.

This solution is only for quantum espresso users, since pw2wannier90.x is
not included in Wannier90 pkg but in QE pkg.

Sorry for not having checked out the source and sending the previous
question mail. But I would like to share this tip for those who got struck
in the similar problems.

Sincerely,
Seong-Hoon Jang

2017/06/07 23:56 "Seonghoon Jang" <jss2142 at gmail.com>:

> Dear all,
>
> I would like to know whether I can project on a hybrid orbitals that is a
> linear combination of orbitals (not listed in "Table 3.1 angular
> functions... " in the user-guide).
>
> For example, I want to project on a hybrid orbital like;
>
> -sqrt(3/8) * fxz2 + sqrt(5/8) * fx(x2-3y2)
>
> (here, fxz2 is l=3,mr=2; fx(x2-3y2) is l=3,mr=6).
>
> There is no such a hybrid orbital in the list of Table 3.1, and it seems
> user-defined linear combination is not permitted as a parameter when I
> carefully read Chapter 3, the user-guide.
>
> If it needs some correction of source files, which src files do I have to
> work on?
>
> Sincerely,
> Seong-Hoon Jang
>
>
> ==========================
> Seong-Hoon Jang
> Research Student
>
> Motome Group,
> Department of Applied Physics,
> University of Tokyo, Hongo 7-3-1,
> Bunkyo-ku, Tokyo 113-8656, JAPAN
> TEL：+81-70-2193-3176
> ==========================
>
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