[QE-users] Defining C diamond structure cp.x

[Nicola Marzari]

Dear Juniper,

if your long-term goal is to study warm dense matter, you want to do 
molecular dynamics simulations with CP or PW in a large supercell, and 
with no symmetry (ibrav=0). Of course, if you want to learn how to do 
calculations (it's a long and winding road) you could practive diamond, 
with ibrav=2 for fcc, and 2 atoms per unit cell.

> A GUI for converting from CIF to various QE inputs would be invaluable 
> to me and I would greatly appreciate access to such a resource.
There has been one around for a while, using the ASE and pymatgen 
converters - neither of them, admittedly, extensively tested (I would 
trust ASE more):

https://www.materialscloud.org/work/tools/qeinputgenerator

			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, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact