[QE-users] raman with phcg

[Paolo Giannozzi]

It means that the calculation of (nonresonant) Raman coefficients with 
finite differences has not been used since years and it is broken. I 
have sort of fixed it in the new version but cannot guarantee it works

Paolo

On 05/06/2022 16:23, Aleksandra Oranskaia wrote:
> Dear user and developers of QE,
> 
> Can someone please explain what is the meaning of this error and how to 
> fix it?
> 
> Input is the same as in PHonon/example12 (qe-6.7) with putting SiH4 in 
> the middle of the ibrav = 1 with A = 20.0, plus setting lraman = .True., 
> deltatau = 0.01.
> 
> Error in output:
> ...
>      Starting calculation of Raman coefficients
>       NEW-OLD atomic charge density approx. for the potential
> 
>       negative rho (up, down):  1.334E-06 0.000E+00
>       Generating pointlists ...
>       new r_m :   0.0409 (alat units)  1.1598 (a.u.) for type    1
>       new r_m :   0.0409 (alat units)  1.1598 (a.u.) for type    2
> 
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine  make_pointlists (1):
>        inconsistent sizes
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

> 


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222