[Pw_forum] IR-Raman calcualtion

[Stefano Baroni]

Try to reduce the smearing down to zero after achieving convergence. (swindling ph.x by setting the weights to zero by hands may also work, but I am not sure). SB

On May 31, 2010, at 2:03 AM, loc duong ding wrote:

> Dear all,
> 
> I tried to calculation the Ir-Raman cross-section of nanoribbon. 
> 
> I saw in some topics in the forum that showed that occupations is not used for calculation IR-Raman cross section. 
> However, I can not get the convergence of scf calculation if smearing is not used. 
> 
> Can you give me some instructions to overcome this problem? 
> 
> I appreciate all your helps. 
> 
> 
> Sincerely, 
> -----------------------------------------------
> 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
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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