[QE-users] How to recover structural parameters from QE 'vc-ralax' calculation

[Lorenzo Paulatto]

> Is it possible to recover structural parameter  > like

  a, b, c, angles

You can easily recover a, b, c and angles with pen, paper and eventually 
a pocket calculator. Please check this reference manual: 
https://onlinemschool.com/math/library/vector/angl/

> wykoff positions just like Rietveld fitting) after geometry 
> optimization in Quantum espresso?

wyckoff positions remain the same before and after relax. If the 
position includes one or more free parameters, they will probably 
change, but they are very straightforward to recover from the atomic 
positions.

cheers

>     vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS.
> 
> with many thanks and best regards
> Soumyadeep
> -------------------------------------------------------------------
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Homi Bhabha National Institute (HBNI),
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
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-- 
Lorenzo Paulatto - Paris