On Tue, Mar 27, 2012 at 11:35 AM, Albert DeFusco <[email protected]> wrote: > David, > > After some playing around I was able to determine that SPGlib will generate > the primitive lattice and basis atoms correctly for use in PWScf. The avospg > method reduceToPrimitive appears to work correctly only when I disable > spg_refine_cell. So far I have been unable to figure out what might be wrong > between OBUnitCell::SetData and the Avogadro display.
Interesting -- It sounds like refine cell may be converting the primitive cell back to a conventional cell? > What I would like to do is use the spglib and avospg (crystallography > extension) methods to determine the primitive lattice from my PWScf input > generator. The goal is have a button that will generate the PWScf input > using either the generated primitive cell or take the displayed cell verbatim > without changing the display. Is it possible to connect the crystallography > extension with a quantum input generator or should I re-implement the > necessary methods in the PWScf input generator? This sounds like a nice feature! My suggestion here would be to move the avospg stuff into the main libavogadro library. That way both extensions could use the functionality without having to maintain two separate copies of spglib. Dave ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
