Dear All,
Suppose I am doing a "vc-relax" calculation in quantum espresso
starting from experimental structure. Now I want to apply hydrostatic
pressure by using 'press' flag in &cell namelist and optimize further.
Is it possible to recover structural parameters (like a, b, c, angles
and wykoff positions just like Rietveld fitting) after geometry
optimization in Quantum espresso?
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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