c2x formats

An alphabetical list of file formats supported by c2x. Not all are equally used and tested: do report any bugs. The command

  c2x --formats

will list the formats supported by a given version of c2x.

abi

Abinit input file, see in.

bands

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.

ccp4

Binary format for volumetric data. Write only from c2x 2.32.

cell

Castep .cell files, read and write

charge-density.dat

QE charge density file, see xml.

CHG/CHGCAR

VASP charge density. Read and write.

cif

Full write support, and ability to read its own output (and somewhat more besides).

cml

Write only.

CONTCAR

VASP. See POSCAR.

cube

Gaussian cube. Read and write, single dataset only.

crystal

Limited support for reading fort.34 and .12 files.

cst_esp

Castep potential file. Read only.

dat

Onetep file format similar to cell. Read and write.

DEN

Abinit density file. Read only. Abinit >8.0 only.

den_fmt

Castep formatted density. Read and write.

dx

OpenDX. Write only.

fdf

Flexible Data Format (Siesta). Read (since 2.14a) and write.

GEOMETRY.OUT

Elk. Read from 2.34c.

gnu

Gnuplot. Write only

in

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 c2x 2.34c.

pdb

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.

pdbx

The new Protein DataBank format. Treated as a variant of .cif.

POSCAR

Vasp atomic positions. Read and write.

pot

Abinit potential file. Read only. Abinit >8.0 only.

py

Python dictionary. Write only.

res

Shelx97 format. Full write support, and ability to read its own output (and somewhat more besides).

VCLMB

Abinit potential file. Read only from 2.32.

VH and VT

Siesta potential files. Read only from 2.32.

WAVECAR

VASP wavefunction. Read support from c2x 2.30 if no spinors. Needs some other VASP file for atomic positions.

WFK

Abinit wavefunction. Read support from c2x 2.30 if no spinors.

xml

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.

xplor

Write only for this format which contains a unit cell and density only -- no atoms.

xsf

Xcrysden. Read and write, 3D periodicity only.

xv

Siesta. Read only.

xyz

XYZ. Write only until 2.34. Can write multiple frames from 2.34c.

...3D.OUT

Elk 3D data. Read from 2.34c.