Re: [QE-users] ?= Recover phonons frequencies from the eigenmode

Possibly, here I'm on holiday and I can't really check, bu I think that it is, safer to see this kind of derivative in cartesian coordinates than think what it means to rotate on the basis of the displacements, there could be a d u/d x factor -- Lorenzo Paulatto Written on a virtual keyboard with

[QE-users] QEGPU Problem

Dear Users I am working with QE accelerated GPU. I am going to set the number of processor and other computational setting. Is it possible help me how I can run on QEGPU ? Mohammadreza Hosseini Tarbiat modares university, Iran ___ users mailing list

[QE-users] Problem with constraint optimisation routine

Dear QE experts, I am trying to use constraint optimization technique implemented in QE, but I facing an error. I want to use this technique for my system to fix more than one bond distances. For simplicity, I tried this technique on CO2 molecule where I constraint one bond initially and It w