[QE-developers] Extracting lattice positions from SCF calculation

[Franziska Hegner]

Dear developers,

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
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