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....@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 > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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