[Q-e-developers] Bug in matdyn.f90

[Paolo Giannozzi]

Thank you. The bug you mention is fixed in v6

Paolo

On Fri, Oct 28, 2016 at 12:17 AM, Polanco, Carlos A. <polancogarca at ornl.gov>
wrote:

> Dear developers:
>
>
> I was digging into the code that generates the phonon frequencies from the
> real space force constants and I think a found a little bug.
>
>
> I have the set of files that you get when you download quantum espresso
> 5.4.0
>
>
> The bug is in line 536 of matdyn.f90 (which is on PHonon/PH)
>
>  534         IF(na_ifc) THEN
>
>  535
>
>  536            qq=sqrt(q(1,n)**2+q(2,n)**2+q(3,n)**3)
>
>  537            if(qq == 0.0) qq=1.0
>
>  538            qhat(1)=q(1,n)/qq
>
>  539            qhat(2)=q(2,n)/qq
>
>  540            qhat(3)=q(3,n)/qq
>
>  541
>
>  542            CALL nonanal_ifc (nat,nat_blk,itau_blk,epsil,qhat,zeu,omega,dyn,
> &
>
>  543                            nr1, nr2, nr3,f_of_q)
>
>  544         END IF
>
>
> qq is the norm of the q vector. Note that q(3,n) is to the power 3 instead
> of 2.
>
>
> Best,
>
> Carlos
>
> ​
>
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>
>


-- 
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
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