What format are you attempting to use for exporting? The standard .xyz format is in Cartesian coordinates.
I'd suggest exporting to .fract or .cif or another format relevant to your needs. What program are you using for solid-state calculations? There's an ABINIT extension and another one in progress for Quantum Espresso. Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ > On Oct 10, 2014, at 7:15 PM, Maxwell Wesley Terban <mwt2...@columbia.edu> > wrote: > > Hi, > If I have a unit cell set in the newest version, how can I export my > structure in fractional coordniates instead of cartesian. > > I tried setting the coordinates to fractional, but it still exports files in > the latter format. > > Thanks, > Max > ------------------------------------------------------------------------------ > Meet PCI DSS 3.0 Compliance Requirements with EventLog Analyzer > Achieve PCI DSS 3.0 Compliant Status with Out-of-the-box PCI DSS Reports > Are you Audit-Ready for PCI DSS 3.0 Compliance? Download White paper > Comply to PCI DSS 3.0 Requirement 10 and 11.5 with EventLog Analyzer > http://p.sf.net/sfu/Zoho_______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss ------------------------------------------------------------------------------ Meet PCI DSS 3.0 Compliance Requirements with EventLog Analyzer Achieve PCI DSS 3.0 Compliant Status with Out-of-the-box PCI DSS Reports Are you Audit-Ready for PCI DSS 3.0 Compliance? Download White paper Comply to PCI DSS 3.0 Requirement 10 and 11.5 with EventLog Analyzer http://p.sf.net/sfu/Zoho _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
