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 f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
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)
>
>
