Dear Lorenzo,
Thanks for the answer.
On 18-08-2020 20:49, Lorenzo Paulatto wrote:
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/
If the cell is non primitive then it is not possible with pen, paper and
eventually a pocket calculator.
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.
Wwykoff positions will change during vc-relax with cell_dofree='all',
atleast in my cases. I don't think that recovering wykoff positions are
very straightforward from the atomic positions. It will not look like
Rietveld fitted table specially where the cell is non-primitive. Then,
how to make a .cif file with these converged lattice parameters?
with many thanks and best regards
Soumyadeep
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: [email protected], [email protected]
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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]
-------------------------------------------------------------------
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
