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
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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: [email protected], [email protected]
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