QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: quantumtoday on February 3, 2017, 13:56

Title: Viewing the final coordinates of QE relax
Post by: quantumtoday on February 3, 2017, 13:56

Dear VNL developers,

It seems that VNL does not use the final coordinates of relax in QE calculations as I view result relax.out with "viewer". When I selected the file "relax.out" and chose "Text Representation" I saw the coordinates are the initial ones.

I can make a trick by copying the final coordinates into the cif file, so I can view the relaxed structure. However, I expect we can view the relaxed structure directly from the file "relax.out" without further effort. Is that possible to do with the current version of VNL (or QE plugin) or it will be fixed in next versions?


 

Title: Re: Viewing the final coordinates of QE relax
Post by: Daniele Stradi on February 3, 2017, 15:40

Hello,

No unfortunately that cannot be done at the moment, but of course we are aware that the functionality is important and will be included as soon as possible in the QE plugin.

Regards,
Daniele