TABLE OF CONTENTS
::pwtk::pwi::CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF
SYNOPSIS
proc ::pwtk::pwi::CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF {args} {
USAGE
::pwtk::pwi::CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF ?options? xsfFile
OPTIONS
- -alat ... keep coordinates in alat units (do not convert them to Angstroms)
- -noalat ... transform alat coordinates to Angstrom or Bohr units
- -ifpos ... copy if_pos(:) fields from current (old) coordinates
- -image index ... which image (snapshot) to use from AXSF file
PURPOSE
Load new CELL_PARAMETERS and ATOMIC_POSITION cards from the XSF file.
SIDE EFFECTS
The ibrav is set to 0.
ARGUMENTS
- xsfFile -- name of XSF file
SOURCE
CELL_PARAMETERS_fromXSF [lindex $args end] eval ATOMIC_POSITIONS_fromXSF $args }