[Pw_forum] Fwd: xsf to pwscf input

[Tone Kokalj]

On Thu, 2012-01-26 at 10:51 +0100, Gabriele Sclauzero wrote:

> > Hello Payam,
> > 
> > 
> >     there is something doing that in the PWTK program by Tone
> > Kokalj, see http://pwtk.qe-forge.org/ and search for XSF in the
> > webpage.
> > You could search the corresponding code in the script files (should
> > be under pwtk/src/pwi.tcl, see
> > http://qe-forge.org/scm/browser.php?group_id=29) 
> > and adapt it to your needs. 

Indeed the pwtk can do it. How, see the attached pwtk's script; 
note that it requires pwtk,
http://qe-forge.org/frs/download.php/64/pwtk-0.99.1.tar.gz


Regards,

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html
-------------- next part --------------
#
# Usage:  pwtk xsf2pwi.pwtk xsfFile [celldm(1)]
#
# Purpose: converts XSF file into pw.x syntax
# 
# celldm(1) parameter is optional, if not given, will be set to 1.0
#

if { [llength $argv] < 2 } {
    puts stderr "Usage: pwtk [lindex $argv 0]  xsfFile  \[celldm(1)\]"
    exit 1
}
if { [llength $argv] == 3 } {
    set celldm1 [lindex $argv 2]
    if { ! [string is double $celldm1] } {
	puts stderr "*** user error: specified celldm(1) is not a number ***"
	exit 1
    }
} else {
    set celldm1 1.0
}
set xsfFile [lindex $argv 1]



#
# do the job
#

SYSTEM " celldm(1) = $celldm1 "
::pwtk::pwi::CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF $xsfFile

puts ""
puts [::pwtk::input::namelistGet SYSTEM]
puts [::pwtk::input::cardGet CELL_PARAMETERS]
puts [::pwtk::input::cardGet ATOMIC_POSITIONS]