[Wannier] Wannier Digest, Vol 108, Issue 7

[KuangChung Wang]

Hi

I have a question with the hybrid orbitals for the projection process.
1. for trigonal prismatic structure, a sd5 hybrid orbital is needed.
However, I checked online, with almost no info found for the coefficient to
linearly combine sd5 orbitals. There are some rules like sum(row^2)=1
sum(col^2)=1 or orthogonal.  And some suggest group theory needed for the
coefficient. Does anyone know the coefficient?
https://en.wikipedia.org/wiki/Trigonal_prismatic_molecular_geometry
2. After finding out the coef, it should be implemented
in wannier90-2.0.1/pwscf/v5.0/pw2wannier90.f90  ?  However, this seems to
be working only with Quantum espresso?

On Tue, Jan 24, 2017 at 6:00 AM, <wannier-request at quantum-espresso.org>
wrote:

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>    1. Why we use kmesh.pl in NSCF calculation? (fateme sadat Tabatabaei)
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> Date: Tue, 24 Jan 2017 11:34:08 +0330
> From: fateme sadat Tabatabaei <tabatabaei69 at gmail.com>
> To: wannier at quantum-espresso.org
> Subject: [Wannier] Why we use kmesh.pl in NSCF calculation?
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> I think in QUANTUM-ESPRESSO the Monkhorest-Pack scheme of kpoint
> sampling is used for integration over the first Brillouin zone. Why we
> use kmesh.pl in NSCF calculation?
>
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> End of Wannier Digest, Vol 108, Issue 7
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-- 
Sincerely,
Kuang-Chung Wang
Ph.D. Student||Electrical Engineering | Purdue U.
M.S. EE | NTU & UC Santa Barbara
B.S. Electrical Engineering| Nation Taiwan University
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