[QE-developers] Extracting lattice positions from SCF calculation

[Andrea Ferretti]

Dear Franziska,

> 
> lattice parameter (alat)  =      19.3413  a.u.

here a.u. stands for atomic units, i.e. Bohr in the specific case of a 
length (more generally, Ry-atomic units are typically used)

take care
Andrea

> 
> We want to extract geometric data, i.e. atomic positions and lattice parameter, from Quantum Espresso (pw.x) output files, in
> order to upload the structures to our open repository (ioChemBD).
> 
> When running a single-point calculation (calculation='scf'), however, the crystal axis and atomic positions are only given in
> "alat" units. And the lattice parameter is given in arbitrary units, e.g.  lattice parameter (alat)  =      19.3413  a.u.
> How is it possible to parse the output files and retrieve the exact coordinates (best, in angstrom). Could that information be
> added to the pw.x. scf output? We want to avoid parsing the input files as they might be altered during different calculation
> steps.
> 
> Thank you!
> 
> Best regards,
> 
> Franziska
> 
>

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it