[Pw_forum] Computing Second order response

[Stefano Baroni]

so, the the Raman activity should be zero ...
SB

On Jun 15, 2010, at 3:50 AM, loc duong ding wrote:

> I calculate zigag nano ribbon with hydrogen terminated at the edge. I checked DOS that showed no gap. 
> 
>> yes - SB
> 
> On Jun 14, 2010, at 
>>> 11:03 AM, loc duong ding wrote:
> 
>>> what's the gap of the 
>> unperturbed 
>>> system?
>>> SB
>> 
>> Actually, this 
>> is the firs time I calculate the Raman spectrum. I don't clear about the gap of 
>> the unperturbed system? It means the electronic band gap?
>> 
>> I 
>> appreciate to your explanation. I am sorry about my late reply.
>> 
>> 
>> 
>> 
>>>> On May 31, 2010, at 6:10 PM, loc duong ding 
>> 
>>>> wrote:
>> 
>>>> Dear all,
>>>> 
>> 
>>>> I want calculated IR and Raman of 
>>>> nanoribbon. 
>> The problem is when the code calcualtion second order response, it 
>> 
>>>> is not convergence. 
> 
> -----------------------------------------------
> Loc Duong Dinh
> Ms-Ph.D Student
> Sungkyunkwan Advanced Institute of Nanotechnology,
> Sungkyunkwan University,
> Suwon, 440-746, Korea 
> Email: mambom1902 at yahoo.com, ddloc at skku.edu
> 
> 
> 
> 
> 
> ------------------------------
> 
> 
> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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