[Pw_forum] regarding xcrysden and QE INPUT FILE

[Ari P Seitsonen]

Dear kulwinder kaur,

   I'm just guessing: The whitespaces in your path. The filename is not 
protected towards them (like using ${MYPATH} versus "${MYPATH}") inside 
(the scripts of) XCrysDen.

   Otherwise you might want to include the input file.

   There are - or at least were - a few cases where XCrysDen doesn't fully 
understand the geometry input of QE files, like the coordinates given as 
fractional numbers ("0.25" versus "1/4"), but beyond those I normally have 
no problem in combining the QE/PWSCF input and XCrysDen.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Sat, 1 Mar 2014, kulwinder kaur wrote:

> hello xcrysden and QE user
> 
> my input file of QE is not open with xcrysden. when i open my input file with xcrysden the following error occur
> 
> wrong # args: should be "pwInputPreset file"
> wrong # args: should be "pwInputPreset file"
>     while executing
> "pwInputPreset /home/satnam/Desktop/calculation /new mg2si/new mg/mg.scf.in"
>     ("eval" body line 1)
>     invoked from within
> "eval $preset $file"
>     (procedure "openExtStruct" line 106)
>     invoked from within
> "openExtStruct 3 crystal external {sh /usr/share/xcrysden/scripts/pwi2xsf.sh} pwi2xsf.xsf_out {PWSCF Input File} ANGS -preset pwInputPreset"
>     invoked from within
> ".menu.vmfile.menu.pwscf invoke active"
>     ("uplevel" body line 1)
>     invoked from within
> "uplevel #0 [list $w invoke active]"
>     (procedure "tk::MenuInvoke" line 50)
>     invoked from within
> "tk::MenuInvoke .menu.vmfile.menu.pwscf 1"
>     (command bound to event)
> 
> plz tell me where is problem ? input file or xcrysden
> 
> 
> --
> Regards
> kulwinder kaur
> physics department
> panjab university chandigarh (india)
> 
>