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

[Polanco, Carlos A.]

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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