[xcrysden] pw.inp question

Ary Junior aryjunior at gmail.com
Tue Feb 12 21:24:48 CET 2008


Hi, when I try:

xcrysden --pwi input.pw.inp

I get an error. I've checked my "xcrys_tmp/" directory and the "
pwi2xsf.xsf_out" for the structure was generated, but the "
pwi2xsf.xsf_out.raw" was not... Anybody can help me? The error is:

Running on platform: unix
Executing: /opt/XCrySDen-1.4.1bin-static/bin/ftnunit

*** the hardware does not support the stereo ***

TEXT-WIDGET: .a1.f1.t
Executing: sh /opt/XCrySDen-1.4.1bin-static/scripts/pwi2xsf.sh
/home/aryjr/DFT-GFQSI-ARY/Praticas/semicondutores/si-modelo.pw.inp
Error in startup script: error opening files:
~/xcrys_tmp/xc_4618/pwi2xsf.xsf_out and
~/xcrys_tmp/xc_4618/pwi2xsf.xsf_out.raw
    while executing
"exec $system(BINDIR)/xsf2xsf $filedir $filedir.raw 3"
    ("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  [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(TOPDIR)/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 "/opt/XCrySDen-1.4.1bin-static/Tcl/xcInit.tcl" line 532)

Thanks very much!!!

Ary Junior
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