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 |
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EspressoReader |
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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. |