NAME

oct-center-geom - Centers a molecule geometry

SYNOPSIS

oct-center-geom

[oct-center-geom does not read the standard input: all standard input will be simply ignored. An input file named inp must be present in the running directory. Also, oct-center-geom accepts no command line arguments, since there is not a standard way to do this with Fortran 90.]

DESCRIPTION

This program is one of the octopus utilities.

It reads the xyz file pointed to by the XYZCoordinates variable in the inp file, and constructs one output xyz file, that will be called adjusted.xyz file, that describes the same system but in which the atomic coordiates are centered.

The man pages of octopus and of the auxiliary octopus sub-programs (oct-something) are not intended to contain the documentation of the programs, but only their basic description. For where to find more documentation, see the "SEE ALSO" section below.

AUTHOR

Written by M. A. L. Marques, A. Castro, A. Rubio, C. A. Rozzi, F. Lorenzen, H. Appel and X. Andrade.

REPORTING BUGS

Report bugs through the <octopus-users@tddft.org> mailing list.

COPYRIGHT

This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.