Dear Iurii,
Thank you very much for the information.
with best regards
Soumya
-------------------------------------------------------------------
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]
-------------------------------------------------------------------
On 18-08-2020 20:42, Timrov Iurii wrote:
Dear Soumyadeep,
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.
It is possible to convert CELL_PARAMETERS to lattice parameters and
angles using the cell2ibrav.x code (it is in PW/tools).
Concerning the conversion of ATOMIC_POSITIONS (e.g. in units of alat)
to Wykoff positions, I am not aware whether there is any code to do it
automatically (probably not).
Cheers,
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
-------------------------
FROM: users <[email protected]> on behalf of
Soumyadeep <[email protected]>
SENT: Tuesday, August 18, 2020 7:53:27 AM
TO: Users
SUBJECT: [QE-users] How to recover structural parameters from QE
'vc-ralax' calculation
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
-------------------------------------------------------------------
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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_______________________________________________
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
_______________________________________________
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
