[QE-users] Probable bug in additional_kpoints.f90 subroutine

[Lorenzo Paulatto]

Thank you Prasenjit, I tested it and it seems correct. I also fixeda couple of bugs in plotbands.

Do you want to do a pull request yourself for the file ? (In that case I'ld ask you to remove the debug lines) or should I take care to do it?
thank you again
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
On Feb 15 2022, at 7:29 am, Prasenjit Ghosh <prasenjit.jnc at gmail.com> wrote:
> Dear Lorenzo and others,
>
> I think there is a bug in the above subroutine when either nqx1, nqx2 and nqx3, or all of them are greater than 1. The example does not work with the original version of the code because a lot of k-points with coordinates (0,0,0 are generated as shown below:
>
> k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.5000000
> k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 1.5000000
> k( 3) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
> k( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
> k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
> k( 6) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
> k( 7) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
> k( 8) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
> k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
>
>
> In the above list, k-points #3 to #7 are all (0, 0,0). Because of this, when running the bands.x code, it complains and stops.
>
> I was working with QE-6.8. The same problem I think persists also in 7.0.
>
> In line 89 of the subroutine, the value of the counter 'iq' seems to be wrongly initialized. With this the array elements are wrongly assigned in xk(:,ik). The correct one should be:
>
> iq=nkstot_old
>
> Further the array elements of 'wk', corresponding to the additional k-points also need to be set to zero. This can be done right after line 98 by adding the following line:
> wk(iq)=0.0d0
>
> The modified subroutine is attached.
>
> With regards,
> Prasenjit
>
>
>
> With regards,
> Prasenjit
> --
> PRASENJIT GHOSH,
> IISER Pune,
> Dr. Homi Bhabha Road, Pashan
> Pune, Maharashtra 411008, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
>
>
>
>
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