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<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Dear
Prof Blaha and Wien users,<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>This
time, I run into another error when trying to run x kgen:<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Commandline: x kgen<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Program input is: " 100 50 0 1 "<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'> NUMBER OF K-POINTS IN WHOLE CELL:<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>forrtl: severe (59): list-directed I/O syntax error, unit -4, file
stdin<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Image
PC
Routine
Line Source
<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen 08099854
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
0809934C
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
08098903
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
08073018
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
08073520
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
0805F5BB
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
0805EE03
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
0804AFDF Unknown Unknown
Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
0804A6B8
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Unknown
001FBE33
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>kgen
0804A571
Unknown
Unknown Unknown<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>0.002u 0.005s 0:00.10 0.0% 0+0k 0+0io 1pf+0w<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>All
I was doing was to try to run x kgen as adviced {below} on a backup
directory of a previously saved calculations! I had made sure to rename the
backup directory to the same case name as the files. However, it would not
allow me to change the k mesh value and proceed to give me the error! Again,
I must have done something quite wrong even though I thought I was taking
sensible steps! Please advice!<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>In your case, all you should do is
run x kgen<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>and then continue with another scf cycle
(after "save_lapw" !!!!)<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>In this way you use the previous scf
density (clmsum) and will need only<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>few iteration (3 ?) to reach scf again.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>If you rerun dstart, you
"destroy" the scf density and scf-convergence<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>will take many iterations again.
USELESS !!! <o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>> I did not start at the beginning of
initialization but proceeded straight to<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>> "x kgen" and follow by
"dstart". All was going well until I attempt to save<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>> the case.outputd during phase 20:<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><b><i><font size=2 face=Arial><span style='font-size:
10.0pt;font-weight:bold;font-style:italic'> <o:p></o:p></span></font></i></b></p>
<p class=MsoPlainText><b><i><font size=2 face=Arial><span style='font-size:
10.0pt;font-weight:bold;font-style:italic'> </span></font></i></b>Many
thanks again, in advanced! <o:p></o:p></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><b><i><font size=2 color=black face=Arial><span
style='font-size:10.0pt;color:black;font-weight:bold;font-style:italic'>Yours
sincerely,<o:p></o:p></span></font></i></b></p>
<p class=MsoPlainText><b><i><font size=2 color=black face=Arial><span
style='font-size:10.0pt;color:black;font-weight:bold;font-style:italic'>Siew
Wei Goh</span></font></i></b><font color=black><span style='color:black'><o:p></o:p></span></font></p>
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