[QE-users] Dip in total energy during kpoint convergence testing

Hello everyone, I would like to ask about an energy dip that occurs while finding the k-point convergence of TiB2 structure. The output energies are listed below. k- points, total energy 5   -206.8480 7   -206.8499 9   -206.8494 11 -206.8494 13 -206.8495 15 -206.8496 As

Re: [QE-users] using mpirun -np with pwtk script

--==608408229321838746=MIME-Version: 1.0 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable I added the prefix to the source file, worked like a charm. Thank you, have a nice day > ** Wed, 22 Mar 2023 14:01:00 +0100 -

[QE-users] using mpirun -np with pwtk script

--==d26340480031015718=MIME-Version: 1.0 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Hello everyone, I would like to ask you, if it were possible to use mpirun -np for parallel computation, while using pwtk script to run my calculations.

[QE-users] using vc-relax to find atomic positions when starting with a diffrent strucuture

Hello everyone, my first time posting into this forum so I apologise if I make my post into the wrong category. I would like to model omega phase of TiB2 although I was not able to find this stracture in the open crystalography database. But I found for example WB2 with the same