[Pw_forum] Raman Active Mode
Srijan Kumar Saha
srijan.india at gmail.com
Wed Dec 20 07:09:13 CET 2006
No, infact I want to get some more informations about pwscf package.
Prof. Paolo wrote :::
the last version of the phonon code prints (very tentative)
symmetry labels, from which one might be able to distinguish
So my confusions were --->
1. the last version of the phonon code prints symmetry labels ---- When
For that should I use some special flag like IRAMAN = .true. or like
2. (very tentative) ???
What does it mean????? Why very tentative????
3. from which one might be able to distinguish
Raman-active modes ???
Why might be????? Won't the output file give enough informations
to identify Raman-active modes????
We know that the derivative of the *electronic* *polarizability *tensor
with respect to a normal coordinate
gives us the information about Raman -active modes.
So does pwscf calculate the derivative of the *electronic*
I know my questions are very trivial to veterans.
I'm just a *newbie in PWSCF. *
So to clear my above confusions I just asked for some useful references
or examples, not
the answers of my trivial confusions.
With best regards,
On 12/18/06, Jin Zhang <jin.zhang.pku at gmail.com> wrote:
> Dear Saha,
> I think you probably want to get some standard textbooks about quantum
> chemistry which talk about Raman modes in a lot details.
> Jin Zhang
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