QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: amic on December 13, 2016, 15:41

Title: Reading QE Output PW.x
Post by: amic on December 13, 2016, 15:41

Hello,
Very simple question, but perhaps I am doing something wrong with VNL. I have done a series of geometry optimisations and am trying to visualise the output structures in VNL from the *.out file (from pw.x). However, the coordinates read by VNL are very wrong, and the corresponding structure that is shown is incorrect. I have checked in a few other programmes, and done by hand, and the optimised structure (nor any of the intermediate/initial structures) are as shown in VNL.

Any help would be greatly appreciated. I attach here the output geometry, and that produced by VNL for one case.

Many thanks!
Adam

Title: Re: Reading QE Output PW.x
Post by: Anders Blom on December 13, 2016, 18:51

I believe this is a known bug which we have fixed, and an update to the QE plugin should be published later this week.