[QE-users] Symmetry Operations in Reciprocal Space

Hi, This question might be trivial; I have a set of k points spanning the full BZ and I want to reduce it to the IBZ. So for that, I used the point group symmetry Operations to reduce the k points. But I am not able to match the reduced number of k points that I calculate to the output from QE.

[QE-users] QE-6.1: problem with fs.x - from fill_fs_grid : error, cannot locate k point

Hi all, I tried to calculate the Fermi surface using the code fs.x but it crashed and I got this error message  task # 0  from fill_fs_grid : error #23  cannot locate  k point Before running that code, I ran the scf calculation followed by the nscf calculation. I

[QE-users] using hybrid functional with vcut

Dear colleagues, I am carrying out HSE calculations with a unit cell that has rather noncubic shape. Following the advice of the manual I use therefore exxdiv_treatment='vcut_ws'; but I have no idea on the value that I should use for ecutvcut. Is there any guide? Should it depend on the unit

Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

Okay I will try again. Thank you for your assistance Pacome ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] PBE + rVV10?

Dear Michal rVV10 is defined in Modules/funct.f90 ! "rvv10" = "sla+pw+rw86+pbc+vv10" = rVV10 The definition of the xc correlation part is different than that of PBE ! "pbe" = "sla+pw+pbx+pbc"= PBE To be *very accurate* you should therefore regenerate

[QE-users] PBE + rVV10?

Hello, Is it possible to use PBE + rVV10 (or PBE+rVV10L( in QE, as described in https://arxiv.org/abs/1612.03524 ? Thanks, Michal Krompiec University of Southampton & Merck KGaA ___ users mailing list users@lists.quantum-espresso.org