Class | Description |
---|---|
AbinitReader | |
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).
|
BilbaoReader |
Bilbao Crystallographic Database file reader
see, for example, http://www.cryst.ehu.es/cryst/compstru.html Comparison of
Crystal Structures with the same Symmetry
Note that this reader scrapes HTML.
|
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
"q={1/4 1/4 0}"
"q=ALL"
-- 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
note: following was never implemented?
-- following this with ".1" ".2" etc.
|
CgdReader |
A reader for TOPOS systre file Crystal Graph Data format.
|
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.
|
JanaReader |
A reader for Jana M50+M40 file pairs.
|
MagresReader | |
ShelxReader |
A reader for SHELX output (RES) files.
|
SiestaReader |
SIESTA
http://www.icmab.es/siesta/
|
VaspChgcarReader |
http://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html
very simple reader of just the header information.
|
VaspOutcarReader |
http://cms.mpi.univie.ac.at/vasp/
|
VaspPoscarReader |
http://cms.mpi.univie.ac.at/vasp/
|
Wien2kReader |
A reader for Wein2k DFT files.
|
XcrysdenReader |