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]
