[xcrysden] error on reading a pwscf output file

[Paulo Alex da Silva Carvalho]

 Dear all 

I am trying to open an output file of pw.x calculation and i am getting the following error:

ERROR: wrong number of fields (3) in atomic coordinates, should be 4 or 7
ERROR: wrong number of fields (3) in atomic coordinates, should be 4 or 7
 while executing
"exec $system(BINDIR)/xsf2xsf $filedir $filedir.raw 2"
 ("eval" body line 1)
 invoked from within
"eval {exec $system(BINDIR)/xsf2xsf $filedir $filedir.raw} $xcMisc(reduce_to)"
 (procedure "xsfOpen" line 26)
 invoked from within
"xsfOpen $program_output .mesa"
 (procedure "openExtStruct" line 183)
 invoked from within
"openExtStruct 3 crystal external {sh /Users/palex/XCrySDen-1.5.24-src/scripts/dummy.sh} pwo2xsf.xsf {PWSCF Output File} ANGS -preset pwOutputPreset"
 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)



I don't know why he "thinks" there is only 3 fields in atomic coordinates, since there is 4: the atomic symbol and the 3 spatial coordinates.
Anyone have an idea of what is going on?

One more thing. It works with my old output files (pwscf 4.1) but not with the new ones (pwscf 4.3.1)


thanks



Paulo Alex

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