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

[Timrov Iurii]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Soumyadeep <soumyadeep at rrcat.gov.in>
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
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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: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
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