[Pw_forum] wyckoff position builder

[Jan Gryko]

 Hello,  

 Excellent idea - it will be very nice if Espresso could read crystallographic
 files, such as .cif or .cel files.  Attached are several .cel files that are
 used by the PowderCell.  Download free PowderCell program and run it.  PowderCell
 will read the attached files and display structures and X-ray powder spectra (to load
 the attached file, click File --> Load). To examine the input file, click 
 Structure --> Edit initial data.  You can see all generated positions by clicking
 Structure-->Info-->Generated positions. 
 

Jan Gryko 
Jacksonville State University 
232-C Martin Hall 
Jacksonville, Al 36265 
256-782-5218 
256-782-5336 fax 


----- Original Message -----
From: marsamos at democritos.it
To: "pw forum" <pw_forum at pwscf.org>, "pw users" <pw_users at pwscf.org>
Sent: Tuesday, May 18, 2010 11:35:11 AM GMT -06:00 US/Canada Central
Subject: [Pw_forum] wyckoff position builder

Dear all, we are testing a new atomic position builder (including 
Wyckoff groups), consistent with Quantum ESPRESSO. We would like to 
test it with some "realistic" systems that you have found during your 
research (in particular orthorhombic C, trigonal R and monoclinic C). 
We would need Wychoff group, atom types, multiplicity, wyckoff letter, 
cell parameters, etc ... and the corresponding file xyz.

Thank you very much for your contribution

Layla & Riccardo Sabatini

-- 
Dr. L. Martin-Samos
tel. +39 040 3787 429
CNR-DEMOCRITOS and
International School for Advanced Studies (ISAS-SISSA)
via Beirut 2-4
34151 Trieste Italy

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