Package org.jmol.adapter.readers.xtal

Class Summary
AimsReader FHI-aims (http://www.fhi-berlin.mpg.de/aims) geometry.in file format samples of relevant lines in geometry.in file are included as comments below modified (May 1, 2011, hansonr@stolaf.edu) to account for atom/atom_frac lines and to bring it into compliance with other load options (such as overriding file-based symmetry or unit cell parameters).
CastepReader CASTEP (http://www.castep.org) .cell file format relevant section of .cell file are included as comments below preliminary .castep, .phonon frequency reader -- hansonr@stolaf.edu 9/2011 -- Many thanks to Keith Refson for his assistance with this implementation -- atom's mass is encoded as bfactor -- FILTER options include "q=n" where n is an integer or "q={1/4 1/4 0}" -- for non-simple fractions, you must use the exact form of the wavevector description: -- load "xxx.phonon" FILTER "q=(-0.083333 0.083333 0.500000) -- for simple fractions, you can also just specify SUPERCELL {a b c} where -- the number of cells matches a given wavevector -- SUPERCELL {4 4 1}, for example -- following this with ".1" ".2" etc.
CrystalReader A reader of OUT and OUTP files for CRYSTAL http://www.crystal.unito.it/
DmolReader  
EspressoReader  
GulpReader Problems identified (Bob Hanson) -- -- Coordinates for the asymmetric unit are conventional.
ShelxReader A reader for SHELX output (RES) files.
SiestaReader SIESTA http://www.icmab.es/siesta/
VaspOutcarReader http://cms.mpi.univie.ac.at/vasp/
Wien2kReader A reader for Wein2k DFT files.