TABLE OF CONTENTS
::pwtk::relax
SYNOPSIS
proc ::pwtk::relax {engine args} {
PURPOSE
Perform a 'relax' pw.x or cp.x calculation:
- engine = pw.x or cp.x (or pw | cp)
- args = head ?unit? ?coor?
USAGE
relax engine head relax engine head coor relax engine head unit coor
ARGUMENTS
- engine -- pw.x or cp.x (or pw or cp)
- head -- the rootname for the I/O files (beware that CONTROL's "prefix" and "outdir_postfix" are set to $head)
- unit -- (optional) unit for ATOMIC_POSITIONS
- coor -- (optional) coordinates for ATOMIC_POSITIONS
SIDE EFFECTS
"calculation", "prefix", "outdir_postfix", and "nat" are set to appropriate values.
RETURN VALUE
The name of the output file, i.e., relax.$head.out
SOURCE
engine_
xrelaxArgs_
return [xrelax_ relax $runCmd $head]
}