[QE-users] QE input generator/visualizer

[Nicola Marzari]

Dear PWscf'ers,


this is to mention that we have put online a simple tool
to generate inputs for PWscf, and to visualize the resulting
structure. It can be used in a couple of different ways:

1) if you have a structure (inside a native PWscf input, or as a 
xyz/XCrysDen/VASP/Castep/CIF/pdb file) you can upload it, and you
get as output an input file for PWscf and associated pseudopotentials,
where a number of parameters (cutoffs, k-point sampling, smearing,
tolerances) have been chosen according to conservative rules that
we tested on a few thousand materials. So, this can act as a sanity
check for your own parameter choices, or as a sound starting point
to explore more.

2) it can be used to quickly check the structure inside
your PWscf input, to see if it makes sense or to understand it
better.

You can find it at
https://www.materialscloud.org/work/tools/

All comments, very welcome, can go to me - the merit of the work
goes to Elsa Passaro for the front end, relying on the workflows
and AiiDA infrastructure of Sebastiaan Huber and Giovanni Pizzi.

				nicola


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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project