[Pw_forum] what makes difference using advanced version of QE 5.3.0

dear QE experts please mention the advantages of QE version 5.3.0. or direct me to the catalog of that. because i going to install this new version.thanks in advance. -- *Best regards,* *Rajkamal.A.* *Research Scholar,(SRM UNIV).* ___ Pw_forum

Re: [Pw_forum] VC_relax

Dear Vincenzo, Thank you for the helpful reply. I did got the Ecut and kpoint converged, although I have no idea why Ecut got converged to such a low value as 12. I'll try to include the occupation smearing. Thank you. Best Regards, Vishal On Thu, Mar 31, 2016 at 11:20 PM, Vincenzo Verdolino < v

[Pw_forum] The rotating vector in vc-relax

Hi all, I'm doing lattice constant optimization for monoclinic unit cell (ibrav) of CuO. During the calculation I found that the "a vector" doesn't seem to be fixed like (a, 0, 0) along x-axis direction. It rotates a little along y-axis. Here is one example of the CELL_PARAMETER in the output:

Re: [Pw_forum] Generating K points for Wurzite Structure using crystal_b

Dear Apsi and Mkondrin Thank You for your wonderful responses, Below are my responses to your question/comment/observations @ Mkondrin (It seems to me that you have calculated dispersion of not cubic boron nitride (which has wurtzite structure) but rather that of hexagonal BN) Yes, I am ca