output files
CASTEP writes output data in a variety of files. Some of these will be in human readable ASCII format (i.e. plaintext) and
can be read with commands such as less
or more
on linux, or with a simple text editor (textedit, notepad etc). Other files will be in binary format and are designed to be read or processed with an external program.
Groundstate
-
.castep
ASCII. CASTEP's main outputfile. -
.bib
ASCII. Bibtex file containing citations to the methods CASTEP has used in the calculation. -
.check
Binary. This checkpoint file contains the results of the calculation including the groundstate charge density and wavefunctions. It is typically a very large file. Will be read by CASTEP when performing a continuation calculation. Also read by postprocessing software such as c2x. -
.check_bak
Binary. backup of the checkpoint file. -
.cst_esp
Binary. Electrostatic potential. -
.usp
ASCII. Pseudoptential data, written for each species. See the page on reading usp headers -
.uspso
ASCII. Pseudoptential data, written for each species. This is the J-dependant version of the.usp
. See the page on reading usp headers -
.bands
ASCII. Kohn-Sham eigenvalues at the requested k-points. Can be used to plot band structures or density of states. Note that the eigenvalues are given in atomic units (Hartree). -
.den_fmt
ASCII. Charge density. Only written ifwrite_formatted_density : T
. -
.pot_fmt
ASCII. Groundstate potential. Only written ifwrite_formatted_potential : T
. -
.chdiff
Binary. Difference between the groundstate charge density and a superposition of atomic densities. Only written ifcalculate_densdiff : T
-
.chdiff_fmt
ASCII. same data as.chdiff
in human readable format. Only written ifcalculate_densdiff : T
andwrite_formatted_density : T
. -
.xrd_sf
ASCII. X-ray structure factors. See the documentation page
Geometry Optimisation
*.geom
ASCII. State of the system (coordinates, unit cell etc) at each step of the geometry optimisation. See for specification. Can be used to animate the geometry optimisation - can be read with Jmol.
Molecular Dynamics
*.md
ASCII. State of the system (coordinates, unit cell etc) at each step of the molecular dynamics simulation. Same format as the.geom
file. See for specification. Can be used to animate the geometry optimisation - can be
Spectral
-
.pdos_bin
Binary. Matrix elements used for plotting a projected density of states. Used by Optados. -
.ome_bin
Binary. Matrix elements used for calculating optical properties. Used by Optados. -
.dome_bin
Binary. Diagonal elements of the optical matrix elements. Used by Optados to plot densities of states / spectral properties using adaptive smearing. -
.elnes_bin
Binary. Matrix elements used for plotting the core-loss spectrum. Used by Optados. -
.orbitals
Binary. Kohn-Sham states at each kpoints. Used byorbital2bands
to make a reorganised.bands
file for a cleaner looking bandstructure.
Phonon
.phonon
ASCII. Phonon eigenvalues and eigenvectors.
Magres
-
.magres
ASCII. Contain the NMR tensors (depending onmagres_task
shielding, EFG or J). Read by MagresView or the Soprano python libraries. -
_current.dat
ASCII. Written ifMAGRES_WRITE_RESPONSE=True
. Used to compute NICS (nucleus independent chemical shifts) see https://www.ccpnc.ac.uk/docs/nics
Transition state search
.ts
ASCII. See the specification in the documentation pages