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<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Dear WIEN2k users,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>After finishing with an XSPEC calculation,
I went back to the initialization stage and attempt to run another calculation
with an increased k-mesh value. I did not start at the beginning of initialization
but proceeded straight to “x kgen” and follow by “dstart”.
All was going well until I attempt to save the case.outputd during phase 20:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>View case.outputd - when attempt to save, it
gives error page: <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>System Error<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Couldn’t write to /.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>When I return to the initialization page
again, it says to Restart with phase 20. However, this eventually brings me
back to the same error page described above! The only way I could proceed to
next stage is to continue without saving the case.outputd file.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>I checked the timing of when the
case.outputd file was created, and it seemed that it may have been created
after the dstart cycle. It only did not attempt to “save” the file
after I viewed it during phase 20.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Hence my questions are:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>[1] Does anyone know why it is giving the
error page? Is the error message valid and significant or can it be ignored?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>[2] Should I not have continued to the SCF
stage unless I could actually re-save the case.outputd file?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>[3] Should I have started the whole new
calculation from the beginning of initialization stage, rather than attempting
it from the “x kgen” phase?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>[4] Were any of the original files “protected”,
hence it did not allow to be over-written when a new calculation was done in
the same directory?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>Please help to clarify these few minor
details. Many thanks in advance.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal><font size=2 color=navy face=Tahoma><span style='font-size:
10.0pt;font-family:Tahoma;color:navy'>Regards,</span></font><font color=navy><span
style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 color=navy face="Times New Roman"><span
style='font-size:12.0pt;color:navy'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Tahoma><span style='font-size:
10.0pt;font-family:Tahoma;color:navy'>Siew Wei GOH</span></font><font
color=navy><span style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><st1:place w:st="on"><st1:PlaceType w:st="on"><font size=2
color=navy face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:navy'>School</span></font></st1:PlaceType><font size=2 color=navy
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;color:navy'> of <st1:PlaceName
w:st="on">Chemistry</st1:PlaceName></span></font></st1:place><font color=navy><span
style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><st1:place w:st="on"><st1:PlaceType w:st="on"><font size=2
color=navy face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:navy'>University</span></font></st1:PlaceType><font size=2 color=navy
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;color:navy'> of <st1:PlaceName
w:st="on">New South Wales</st1:PlaceName></span></font></st1:place><font
color=navy><span style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><st1:City w:st="on"><font size=2 color=navy face=Tahoma><span
style='font-size:10.0pt;font-family:Tahoma;color:navy'>Sydney</span></font></st1:City><font
size=2 color=navy face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma;
color:navy'> NSW 2052, <st1:country-region w:st="on"><st1:place w:st="on">Australia</st1:place></st1:country-region></span></font><font
color=navy><span style='color:navy'><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Tahoma><span style='font-size:
10.0pt;font-family:Tahoma;color:navy'>Tel: +61 (2) 9385 5519</span></font><o:p></o:p></p>
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style='font-size:12.0pt;color:navy'><o:p> </o:p></span></font></p>
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