[QE-developers] Extracting lattice positions from SCF calculation

[Pietro Delugas]

And the lattice axes and atomic positions are also written in the xml 
file, always in Bohr units.

On 06/11/19 17:24, Andrea Ferretti wrote:
>
>
> 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
>>
>>
>
>
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