[QE-users] Electric Fields Calculation doesn't converge

[Stefano Baroni]

If the number of elections per cell is odd, the system is metallic and its dielectric constant is infinite. SB

--
Stefano Baroni, Trieste -- swift message written and sent on the go

> On 7 Jul 2019, at 16:08, LEUNG Clarence <liangxy123 at hotmail.com> wrote:
> 
> Dear QE users,
> 
> Recently, I want to calculate Raman spectra by ph.x. However, the  Electric Fields Calculation doesn't converge in 100 step.
> 
> The input file as follows ,
> 
> &INPUTPH
> 
>   tr2_ph = 1.0d-16 ,
>   ldisp = .true. ,
>   lraman = .true. ,
>   fildyn = '2-3.dyn' ,
>   fildrho = '2-3.drho' ,
>   epsil=.false.,
>   trans=.true.,
>   asr=.true.
>   nq1 = 1 ,
>   nq2 = 1 ,
>   nq3 = 1 ,
>   recover = .false.,
> /
> 
> In addition, it is found that  occupations in scf must be set as fixed.  However, there is an error in scf when the number of electron of one system is odd. So how to solve it?
> 
> Many thanks.
> LIANG Xiongyi
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