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: [email protected] 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 ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: AL2O3-HEX.cel Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100518/8421031a/attachment.asc -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: GRAPHITE-HEX.cel Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100518/8421031a/attachment.txt -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: GRAPHITE-RHOMB.cel Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100518/8421031a/attachment-0001.asc -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: Na6Si34-166_2_from_227_2.cel Url: http://www.democritos.it/pipermail/pw_forum/attachments/20100518/8421031a/attachment-0001.txt
