[Pw_forum] Xcrysden and crystal_sg ATOMIC_POSITION

[Daniel Reta]

Dear Tone,

Thank you very much for this.

Best

========================

Dr. Daniel Reta,
Post-doctoral Research Associate,
Computational Chemistry, School of Chemistry
University of Manchester

Email: daniel.reta at manchester.ac.uk

========================

________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Tone Kokalj [tone.kokalj at ijs.si]
Sent: 11 April 2017 09:59
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Xcrysden and crystal_sg ATOMIC_POSITION

On Tue, 2017-04-11 at 08:37 +0000, Daniel Reta wrote:
> Hi,
>
> I have a crystal with two molecular units in the unit cell, but they
> are related by an inversion centre (triclinic). I am indicating the
> inequivalent atomic positions only, using the appropriate space_group
> and crystal_sg.

xcrysden currently does not understand "crystal_sg" specs of
coordinates from pw.x input (there are plans to implement this
feature). Hence, the way to proceed is to visualize the structure from
the output as you did.

Best regards, Tone
--
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax: +386-1-251-9385)

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