[Pw_forum] error in the Raman calculation

[Wang Di]

Dear Paolo:

Thanks very much for your advices. When the pseudopotentials were changed
without amendment of the ecutrho parameter, the error may be caused by my
carelessness!!!

Wang Di

2011/3/22 Paolo Giannozzi <giannozz at democritos.it>

> On Tue, 2011-03-22 at 20:25 +0800, Wang Di wrote:
>
> >                      ecutwfc = 80 ,
> >                      ecutrho = 640 ,
>
> you shouldn't specify a value for ecutrho different from 80*4 = 320
> unless you have ultrasoft pseudopotentials ..
>
> >    Li    6.94100  03-LiLi.GGA.fhi.UPF
> >     O   15.99940  08-O.GGA.fhi.UPF
> >     B   10.81100  05-B.GGA.fhi.UPF
>
> ...which you do not have, and in any case...
>
> >                       lraman = .true.,
>
> ...are not impolemented for Raman calculations
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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-- 
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*Wang Di**
The Crystal Lab,*
*AnHui Institute of Optics and Fine Mechanics, ***
*Chinese Academy of Sciences,**
No350. , Shushanhu Road, Hefei, 230031, China**,
E-mail: WangDiean at gmail.com** ,*
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