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

[Soumyadeep]

Dear Iurii,
    Thank you very much for the information.

with best regards
Soumya
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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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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 <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
> -------------------------------------------------------------------
> 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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