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<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Dear,
Prof. Blaha,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Thanks
for your helps and comments about parallel running in SMP system. I could solve
the problems of running in parallel mode with modifying set up files of ssh and
sshd and changing .machines file. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>In
this time, I have faced a problem of occurring error on SCF running with
modifying case.inc and case.in2 files to introduce core hole effect on ELNES
spectrum. To calculate the ELNES spectrum, I did these procedure. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>I
used small super cell (generated with F type super cell) MgO (2x2x2) with
single 1s core hole on randomly selected Mg atom. (I tried to calculate Mg
K-edge with single Mg 1s core hole)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>To
modify case.inc and case.in2, I subtracted the one core electron with decreasing
1s occupation number of single Mg from 2 to 1; <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>and
I add extra valence electron by modifying case.in2 file with increasing number
of valence electron. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>After
modifying these files, I tried to run SCF in parallel mode (-cc 0.001 –ec
0.0001). <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>However
it crashed with some error message (see below attached file). <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>After
that, I just re-run the SCF after removing all SXF files and related data files
(case.broyd#);<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>then
it works properly and presents the ELNES spectrum similar to previously reported
calculation results. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Firstly,
I guessed that it could be the problem of large mixing factor, however it works
even though I did not change any parameters related to construct initial
electron density (generated lstart program). I am just wondering why this thing
happens on SCF running; and is it the problem of setting mixing factor or modifying
procedure of making core hole on single Mg atom?<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>This
attached file is STDOUT of case directory.<o:p></o:p></span></p>
<div class=MsoNormal align=center style='text-align:center'><span lang=EN-US
style='font-family:"Book Antiqua","serif"'>
<hr size=2 width="100%" align=center>
</span></div>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>LAPW0
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>LAPW2
- FERMI; weighs written<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> SUMPARA
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> CORE
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> MIXER
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>ec
cc and fc_conv 0 0 1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>in
cycle 2 ETEST: 0 CTEST: 0<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW0
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW1
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>LAPW2
- FERMI; weighs written<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> LAPW2
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> SUMPARA
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'> CORE
END<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>forrtl:
severe (67): input statement requires too much data, unit 32, file
/data/wien2k_data/Calc_Test_MgO_7/Calc_Test_MgO_7.broyd2001<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Image
PC Routine
Line
Source <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
00000000004E87CD
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
00000000004E72D5
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
000000000048F7F9 Unknown Unknown
Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
0000000000442E18
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
0000000000442628
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
0000000000469830
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
000000000046791A
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
00000000004286E4
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
0000000000416555
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
00000000004037CC
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>libc.so.6
0000003BC741D974
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mixer
00000000004036D9
Unknown
Unknown Unknown<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>>
stop error<o:p></o:p></span></p>
<div class=MsoNormal align=center style='text-align:center'><span lang=EN-US
style='font-family:"Book Antiqua","serif"'>
<hr size=2 width="100%" align=center>
</span></div>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Thank
you very much for your help in advance.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Sincerely,
Yoo Soo<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><b><span lang=EN-US style='font-family:"Book Antiqua","serif"'>School
of Earth and Environmental Science, Seoul National University, Korea<o:p></o:p></span></b></p>
<p class=MsoNormal><b><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Yi
yoo soo<o:p></o:p></span></b></p>
<p class=MsoNormal><b><span lang=EN-US style='font-family:"Book Antiqua","serif"'>e-mail:
yys2064@snu.ac.kr OR yiyoosoo@gmail.com<o:p></o:p></span></b></p>
<p class=MsoNormal><b><span lang=EN-US style='font-family:"Book Antiqua","serif"'>office:
+82-2-877-3072<o:p></o:p></span></b></p>
<p class=MsoNormal><b><span lang=EN-US style='font-family:"Book Antiqua","serif"'>mobile:
+82-10-2655-2064<o:p></o:p></span></b></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
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