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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>I’m having trouble doing something simple (again)…the
density of states of silicon. I keep getting during execution of dos.x the
following error (the scf calculation is fine):<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'># UNRECOVERABLE ERROR (ierr=1)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'># ERROR IN: iotk_scan_dat (iotk_dat.spp:688)<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'># CVS Revision: 1.3<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>With input<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&inputpp<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> outdir =
'/home/pmpgrant/Research_Projects/DFT_Calculations/Silicon/2007_4/'<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> prefix = 'Si_2007_4_K32_0'<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> fildos = '/home/pmpgrant/Research_Projects/DFT_Calculations/Silicon/2007_4/Si_2007_4_K32_0.dos'<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>/<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>After running the script:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>cat > Si_2007_4_K32_0.doscalc.in << EOF<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>&inputpp<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> outdir =
'/home/pmpgrant/Research_Projects/DFT_Calculations/Silicon/2007_4/'<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> prefix = 'Si_2007_4_K32_0'<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> fildos =
'/home/pmpgrant/Research_Projects/DFT_Calculations/Silicon/2007_4/Si_2007_4_K32_0.dos'<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=FR style='font-size:10.0pt;
font-family:Arial'>/<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=FR style='font-size:10.0pt;
font-family:Arial'>EOF<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=FR style='font-size:10.0pt;
font-family:Arial'>/home/pmpgrant/espresso-3.2/bin/dos.x <
Si_2007_4_K32_0.doscalc.in > Si_2007_4_K32_0.doscalc.out<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=FR style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Drilling and surfing around the forum archives, it seems
this type of error may be associated with multiple MB processors (I have a dual
Xeon board) or clusters.<o:p></o:p></span></font></p>
<p class=MsoNormal><strong><b><i><font size=4 face="Comic Sans MS"><span
lang=FR style='font-size:13.5pt;font-family:"Comic Sans MS";font-style:italic'>Paul
M. Grant, PhD</span></font></i></b></strong><span lang=FR><o:p></o:p></span></p>
<p class=MsoNormal><strong><b><font size=2 face=Arial><span lang=FR
style='font-size:10.0pt;font-family:Arial'>Principal, W2AGZ Technologies</span></font></b></strong><span
lang=FR><o:p></o:p></span></p>
<p class=MsoNormal><strong><b><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>Visiting Scholar, Applied Physics, <st1:place w:st="on"><st1:PlaceName
w:st="on">Stanford</st1:PlaceName> <st1:PlaceType w:st="on">University</st1:PlaceType></st1:place></span></font></b></strong><o:p></o:p></p>
<p class=MsoNormal><strong><b><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>EPRI Science Fellow (Retired)</span></font></b></strong><o:p></o:p></p>
<p class=MsoNormal><strong><b><font size=2 face=Arial><span style='font-size:
10.0pt;font-family:Arial'>IBM Research Staff Member Emeritus</span></font></b></strong><o:p></o:p></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><a href="mailto:w2agz@pacbell.net"><strong><b><font
color=black face=Arial><span style='font-family:Arial;color:windowtext;
text-decoration:none'>w2agz@pacbell.net</span></font></b></strong></a></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><a href="http://www.w2agz.com/"><strong><b><font
color=black face=Arial><span style='font-family:Arial;color:windowtext;
text-decoration:none'>http://www.w2agz.com</span></font></b></strong></a></span></font><o:p></o:p></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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