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<div class="moz-cite-prefix">Regarding Q4, I have an answer for you,
but it may not be entirely correct. Based on previous discussions
on the mailing list:<br>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011469.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011469.html</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012671.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012671.html</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011593.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011593.html</a><br>
<br>
It is my understanding that when ALM is set in case.in2, Alm and
Blm are given in case.almblm. Also, RRAD1 and RADE1 are given in
case.radwf.<br>
<br>
The file formats of case.almblm and case.radwf can be better
understood by looking at the write statements in
$WIENROOT/SRC_lapw2/l2main.F such as:<br>
<br>
write(24,4893)l,m,index,alm(INDEX,NUM),blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,3)<br>
<br>
write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom)<br>
<br>
if (l.le.lomax) then<br>
write(23,4646)
(RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &<br>
a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l), &<br>
a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom))<br>
else<br>
write(23,4647)
(RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &<br>
jrj=1,jri(jatom))<br>
endif<br>
<br>
RRAD1 seems to imply R*RAD1 or RRAD1 = r*ul(r,E) with E set in
case.in1. Correspondingly, it is believed that RADE1 =
ul_dot(r,E). I guess r=jri=r0*exp((i-1)*dx).<br>
<br>
On 9/5/2012 5:54 PM, Kyohn Ahn wrote:<br>
</div>
<blockquote
cite="mid:CAByKC+b2GbFCJKM71m4zJ1MZgrMeXcJQ4fMdH2+18Dcrssp6EA@mail.gmail.com"
type="cite">
<p>Dear WIEN2k users,</p>
<p>Can I ask you some questions about wavefunctions?<br>
I hope to calculate some properties using the informations of
wavefunctions.<br>
If I could understand the format of wavefunctions,<br>
I will be able to make a simple program to calculate some
properties I want.</p>
<p>There were good messages about this issue,<br>
<a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html</a><br>
<a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html</a><br>
<a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html</a><br>
<a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html</a><br>
<a moz-do-not-send="true"
href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html</a><br>
and I read userguide, introduction(by S. Cottenier), and Singh's
book.</p>
<p>However I don't understanding some ideas still.<br>
So... could you help me?</p>
<p> </p>
<p>(1) In case of using WFPRI in case.in1</p>
<p>Here are the informations about the wavefunctions of TiC in
case.output1.</p>
<p>====================================================================================================</p>
<p> RECIPROCAL LATTICE VECTORS</p>
<p> 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY
5.ENERGY 6.ENERGY 7.ENERGY 8.ENERGY 9.ENERGY<br>
0 0 0<br>
0.397668 0.000000 0.000000 0.000000
0.874538 0.000000 0.000000 0.000000 0.000000
REALPART<br>
-1 -1 -1<br>
0.160571 -0.213744 0.063162 0.076688
-0.173605 0.164494 0.365820 0.065700 -0.251862
REALPART<br>
1 -1 -1<br>
0.160571 0.010807 0.216013 0.093693
-0.173605 0.207857 -0.281200 0.207174 -0.066659
REALPART<br>
-1 1 -1<br>
0.160571 -0.073154 -0.153052 0.163648
-0.173605 0.014673 -0.085825 -0.397011 0.157074
REALPART<br>
-1 -1 1<br>
0.160571 -0.151398 0.000200 -0.180654
-0.173605 -0.387024 0.001205 0.124138 -0.342276
REALPART<br>
1 1 -1<br>
0.160571 0.151398 -0.000200 0.180654
-0.173605 -0.387024 0.001205 0.124138 0.342276
REALPART<br>
1 -1 1<br>
0.160571 0.073154 0.153052 -0.163648
-0.173605 0.014673 -0.085825 -0.397011 -0.157074
REALPART<br>
-1 1 1<br>
0.160571 -0.010807 -0.216013 -0.093693
-0.173605 0.207857 -0.281200 0.207174 0.066659
REALPART<br>
1 1 1<br>
0.160571 0.213744 -0.063162 -0.076688
-0.173605 0.164494 0.365820 0.065700 0.251862
REALPART<br>
0 0 -2<br>
0.121667 -0.042756 0.043178 0.176478
0.023874 0.000000 0.000000 0.000000 -0.065440
REALPART<br>
...</p>
<p> RECIPROCAL LATTICE VECTORS</p>
<p> 10.ENERGY 11.ENERGY 12.ENERGY 13.ENERGY
14.ENERGY 15.ENERGY<br>
0 0 0<br>
0.000000 0.000000 0.000000 0.000000
-0.302844 0.000000<br>
-1 -1 -1<br>
0.094600 0.291365 0.000000 0.000000
-0.220060 -0.351710<br>
1 -1 -1<br>
-0.319063 0.225903 0.000000 0.000000
-0.220060 0.351710<br>
...</p>
<p>====================================================================================================</p>
<p>Q1) The meaning of "K-vectors" (for example, 0 0 0 or -1 -1 -1
or -1 1 -1 ...)<br>
Do they mean the direction(or axis) of the plane waves?</p>
<p>Q2) The meaning of "REALPART"<br>
What is the reason to write ENERGY1~9(marked REALPART) and
ENERGY10~15 separately?</p>
<p>Q3) The meaning of "#.ENERGY"s<br>
I think they are the corresponding (linear-combination)
'coefficients'. Then, what is the shape of the basis?<br>
(Is there any recommendable book or paper to find the
informations about this basis set?)</p>
<p> </p>
<p>(2) In case of switching ALM in case.in2</p>
<p>It prints the expansion coefficient Alm, Blm, ...</p>
<p>Q4) The authenticity of Alm, Blm, ...<br>
For example, according to the equation (2.4) in UG,<br>
[wavefunction inside atomic sphere] = SUMlm [ ( Alm * ul + Blm *
ul_dot ) * Ylm ]<br>
Then, how can I get the informations about ul and ul_dot?<br>
(Or, the calculated Alm, Blm, ... values are containing ul and
ul_dot?)</p>
<p> </p>
<p>Thank you for reading this mail.<br>
Any response will be very helpful for me.<br>
(If I have some misunderstanding, please point out my mistakes!)</p>
<p>With best regards</p>
<p>Kyohn</p>
<br>
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<br>
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</pre>
</blockquote>
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