TABLE OF CONTENTS
::pwtk::relaxPW
SYNOPSIS
proc ::pwtk::relaxPW {head unit coor} {
USAGE
relaxPW head unit coor
DESCRIPTION
Make a pw.x relaxation calculation using the supplied atomic coordinates.
ARGUMENTS
- head -- rootname of the input and output file; the actual I/O files will be relax.$head.(in|out)
- unit -- in which units the coordinates are specified (for allowed values see the ATOMIC_POSITIONS card)
- coor -- atomic positions
SOURCE
::pwtk::XXrelaxPW_ $head $unit $coor relax }