An alphabetical list of file formats supported by c2x. Not all are equally used and tested: do report any bugs. The command
will list the formats supported by a given version of c2x.
Abinit input file, see in.
Castep bands file. Read and write support. Beware of bug reading .bands from parallel runs with c2x prior to 2.34b.
Siesta bands file, read support from 2.34a.
Binary format for volumetric data. Write only from c2x 2.32.
Castep .cell files, read and write
QE charge density file, see xml.
VASP charge density. Read and write.
Full write support, and ability to read its own output (and somewhat more besides).
VASP. See POSCAR.
Gaussian cube. Read and write, single dataset only.
Limited support for reading fort.34 and .12 files.
Castep potential file. Read only.
Onetep file format similar to cell. Read and write.
Abinit density file. Read only. Abinit >8.0 only.
Castep formatted density. Read and write.
OpenDX. Write only.
Flexible Data Format (Siesta). Read (since 2.14a) and write.
Elk. Read from 2.34c.
Gnuplot. Write only
Abinit .in file. Full write support, and ability to read its own output (and somewhat more besides). Introduced in c2x 2.12, improved in 2.14.
Quantum Espresso .in file. Limited write support introduced in 2.14, with read support introduced in 2.15.
Elk .in file, if the filename is
elk.in. Read and write from
Protein DataBank. Read and write, but symmetry is ignored on reading and set to P1 on writing. Note that the pdb format has a limit of 99,999 atoms, and c2x prior to version 2.25 produced incorrect pdb output if there were more than 9,999 atoms.
The new Protein DataBank format. Treated as a variant of .cif.
Vasp atomic positions. Read and write.
Abinit potential file. Read only. Abinit >8.0 only.
Python dictionary. Write only.
Shelx97 format. Full write support, and ability to read its own output (and somewhat more besides).
Abinit potential file. Read only from 2.32.
VH and VT
Siesta potential files. Read only from 2.32.
VASP wavefunction. Read support from c2x 2.30 if no spinors. Needs some other VASP file for atomic positions.
Abinit wavefunction. Read support from c2x 2.30 if no spinors.
QE PWscf output. Read support from c2x 2.26, and can be combined with a charge/spin density files. From 2.30 can be combined with wavefunction files.
Write only for this format which contains a unit cell and density only -- no atoms.
Xcrysden. Read and write, 3D periodicity only.
Siesta. Read only.
XYZ. Write only until 2.34. Can write multiple frames from 2.34c.
Elk 3D data. Read from 2.34c.