[xcrysden] Error while opening a Pwscf input file

H*X 85904751 at qq.com
Sat Apr 26 13:16:09 CEST 2014


Dear all,
    I am new to xcrysden and I try to open a Pwscf input file but failed. 
[root at localhost asesma]# xcrysden --pwi Po.example.in




+----------------------------------------------------------------+


|****************************************************************|


|*								*|


|*  XCrySDen - (X-Window) CRYstalline Structures and DENsities  *|


|*		=         ===         =              ===        *|


|*--------------------------------------------------------------*|


|*								*|


|*    Anton Kokalj (Tone.Kokalj at ijs.si)                         *|


|*    Jozef Stefan Institute, Ljubljana, Slovenia               *|


|*								*|


|*    Copyright (c) 1996--2009 by Anton Kokalj                  *|


|*                                                              *|




|****************************************************************|


+----------------------------------------------------------------+


 
 Version: 1.5.25


 
 Please report bugs to: Tone.Kokalj at ijs.si




 


 TERMS OF USE:
 
 -------------
 
 XCRYSDEN is released under the GNU General Public License.


 


 Whenever graphics generated by XCRYSDEN are used in scientific
  
 publications, it shall be greatly appreciated to include an explicit
 
 reference. The preferred form is the following:


 


 [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003.
        
 Code available from http://www.xcrysden.org/.






TCL_LIBRARY=/hexin/XCrySDen-1.5.25-bin-semishared/external/lib/tcl8.5


XCRYSDEN_TOPDIR=/hexin/XCrySDen-1.5.25-bin-semishared


XCRYSDEN_SCRATCH=/hexin/xcrys_tmp






Running on platform : unix
 
  Operating system : Linux


CRYSTAL VERSION: 09


Executing: /hexin/XCrySDen-1.5.25-bin-semishared/bin/ftnunit


Error in startup script: wrong # args: should be "pwInputPreset file"
    
    while executing


"pwInputPreset /hexin/ASESMA 2010/asesma/Po.example.in"
 
    ("eval" body line 1)
    
    invoked from within


"eval $preset $file"


    (procedure "openExtStruct" line 106)


    invoked from within


"openExtStruct 3 crystal external  [list sh $system(TOPDIR)/scripts/pwi2xsf.sh]  
pwi2xsf.xsf_out  {PWSCF Input File} ANGS  -file $filedir  -preset pwIn..."
    
   invoked from within
"
if [file exists $filedir] {


			# pop-up Viewer


			ViewMol .


			openExtStruct 3 crystal external  [list sh $system(TOPDI
R)/scripts/pwi2xsf.sh]  pwi2xsf..."
 
   ("--pwi" arm line 2)


    invoked from within


"switch -glob -- $tag {


		"-a" -


		"--attrib*" {


		    set load_attributes 1


		    set file_attributes $filedir


		}




                "--xsf" -


		"--xcr..."


    (procedure "parseComLinArg" line 44)


    invoked from within


"parseComLinArg [lrange $argv 2 end]"


    invoked from within


"if { [llength $argv] > 2 } {
 
    parseComLinArg [lrange $argv 2 end]


} else {
 
   ViewMol .


}"


    (file "/hexin/XCrySDen-1.5.25-bin-semishared/Tcl/xcInit.tcl" line 550)


/hexin/XCrySDen-1.5.25-bin-semishared/xcrysden: line 277: test: /hexin/ASESMA: binary operator expected



    I would be very appreciated if you can help me to solve this problem.


Best regards,


                  Xin
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