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<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Dear,
all users, <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’m
almost new in this field and I have many troubles to perform….<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
crushed on the problems using Wien2k package on the k-point parallel
calculation. Recently I tested CASTEP in MS4 to see the some features from EELS
spectrum and also starts learning Wien2k to use TELNES module. Anyway, in a
simple structure of MgO (with making 2x2x2 super cell about 60 atoms in the
whole system) the calculation consuming time of ELLS spectrum on CASTEP is
about 15,000 seconds. However, using Wien2k with no parallelization option, the
single SCF cycle consumes about almost 10 hrs. I think that there is a some
mistake on my settings of dimension parameters, etc. It takes to long time, even
the MgO is very simple system. I summarize the processes which I did to
calculated ELNES spectrum on Wien2k. Please help me to solve this problem. <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>
<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=MsoListParagraph style='margin-left:38.0pt;mso-para-margin-left:0gd;
text-indent:-18.0pt;mso-list:l0 level1 lfo1'><![if !supportLists]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'><span style='mso-list:
Ignore'>(1)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'>Used structural
information: MgO structure with 2x2x2 super cell generated with x_supercell<o:p></o:p></span></p>
<p class=MsoListParagraph style='margin-left:38.0pt;mso-para-margin-left:0gd;
text-indent:-18.0pt;mso-list:l0 level1 lfo1'><![if !supportLists]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'><span style='mso-list:
Ignore'>(2)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'>Details of setting
(case.in* files): I just followed the setting from the *.pdf files uploaded in
web page.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>init_lapw
(with 1000 k-point, RKmax=6.5)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>edit
case.in1 (increase the energy maximum values to calculate higher energy region
in TELNES from default to 4.5 eV)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>edit
case.in2 (add one valence electron)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>run_lapw
–it (use iterative diagonalization, convergence criteria is set to charge
0.0001)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>telnes
(for Mg K-edge spectrum, setting edge onset, etc., region from 0 eV to 35.0 eV)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>I
did not set the broadening variables (just see the possibility of calculating
spectra)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>(almost
other variables are used with default values)<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=MsoListParagraph style='margin-left:38.0pt;mso-para-margin-left:0gd;
text-indent:-18.0pt;mso-list:l0 level1 lfo1'><![if !supportLists]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'><span style='mso-list:
Ignore'>(3)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'>Results<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>With
no k-point parallelization option, with no super cell, the calculation result
is almost same as previously reported data. However, if I check the
parallelization option, the calculation result of spectrum is cut below about
12 eV region. And if I used parallel option in calculating ELNES spectrum, the
results is same as above (the data is not appeared below 12 eV region, seems to
be not calculated). Using super cell structure, I could not test the
calculation result without parallel option yet. <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"'><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>The
above descriptions are the calculation results and settings, then below is the
.machines files and lapw1 dimension parameters.<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"'>I
use the system using two CPUs (each of CPU is quad intel Xeon) with RAM 24 Gb
(i.e., DELL Precision work station). <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>OS:
RHE 5.3<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Wien2k
is compiled with ifort 11 and mkl10.4. <o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>While
compiling the program, in site_configuration step, I set the shared memory architecture
used option. <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=MsoListParagraph style='margin-left:38.0pt;mso-para-margin-left:0gd;
text-indent:-18.0pt;mso-list:l1 level1 lfo2'><![if !supportLists]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'><span style='mso-list:
Ignore'>(1)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'>Dimension parameter<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>NMATMAX
= 50,000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>NUME
= 5,000<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>I
decided these values from the size of memory. However, when I type ‘top –c’
in the terminal, lapw2 or other programs use only 2~3 % RAM. Is it OK?<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=MsoListParagraph style='margin-left:38.0pt;mso-para-margin-left:0gd;
text-indent:-18.0pt;mso-list:l1 level1 lfo2'><![if !supportLists]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'><span style='mso-list:
Ignore'>(2)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span
lang=EN-US style='font-family:"Book Antiqua","serif"'>.machines file<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>1:localhost
(total 8 lines of local host, because the total thread is 8)<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"'>1:localhost<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Granularity:1<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Extrafine:1<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"'>What
I have to modify the files or setting to calculate the ELNES spectrum correctly?
<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>Small
attentions and opinions would be very helpful to me.<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,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-family:"Book Antiqua","serif"'>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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