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Dear Baoling,<br>
Please find herewith the mails which may be relevant to you.<br>
Regards<br>
R.K.Thapa<br>
=====================================<br>
<div class="moz-text-plain" wrap="true" graphical-quote="true"
style="font-family: -moz-fixed; font-size: 13px;" lang="x-western">
<pre wrap="">The wavefunctions in WIEN2k are quite "complicated" objects.
Anyway, since the free-electron states are very delocalized, I'd probably
start using the pure plane-wave expansion of the wavefunction (and neglect
that this is valid only outside the spheres).
The corresponding coefficients of the PW-expansion of each "orbital"
(each band-index and k-point) are written into case.vector (you have to dig
into the code, since this is an unformatted file), or, alternatively put
WFPRI into case.in1 and it will print them into case.output1.
For a "full" description you need to print the Alm,Blm,Clm calculated in lapw2
and do the integral for the matrixelement over the spheres and the interstital
seperately.
Regards
</pre>
<blockquote type="cite">
<pre wrap=""><span class="moz-txt-citetags">> </span>With the DFT formalism in WIEN2k code, can you please pin point from where I
<span class="moz-txt-citetags">> </span>can select/get the initial and final state wavefunctions, say for a system
<span class="moz-txt-citetags">> </span>like W(100) or Al(100). I can use these wavefunctions for evaluating the
<span class="moz-txt-citetags">> </span>matrix element for photoemission calculations.My problem is the WAVEFUNCTIONS
<span class="moz-txt-citetags">> </span>or ORBITALS for a particular symmetry .
<span class="moz-txt-citetags">> </span>Thanks,
<span class="moz-txt-citetags">> </span>R.K.Thapa
<span class="moz-txt-citetags">> </span>=======================
<span class="moz-txt-citetags">> </span>Head
<span class="moz-txt-citetags">> </span>Department of Physics
<span class="moz-txt-citetags">> </span>Mizoram University
<span class="moz-txt-citetags">> </span>Tanhril : Aizawl 796 009
<span class="moz-txt-citetags">> </span>Mizoram , INDIA
<span class="moz-txt-citetags">> </span>Phones : 0091-389-2330435 (O), -2330522 (O)
<span class="moz-txt-citetags">> </span> 00910389-2328044 (R)
<span class="moz-txt-citetags">> </span>Mob : 091-9436149523
<span class="moz-txt-citetags">> </span>FAX : 0091-389-2330522
<span class="moz-txt-citetags">> </span>E-mails : <a
class="moz-txt-link-abbreviated" href="mailto:rktt@sancharnet.in">rktt@sancharnet.in</a>, <a
class="moz-txt-link-abbreviated" href="mailto:ramkumar_thapa@yahoo.com">ramkumar_thapa@yahoo.com</a>
<span class="moz-txt-citetags">> </span> <a
class="moz-txt-link-abbreviated" href="mailto:r.k.thapa@gmail.com">r.k.thapa@gmail.com</a>
<span class="moz-txt-citetags">> </span>Website : <a
class="moz-txt-link-freetext" href="http://kolkata.sancharnet.in/rktt">http://kolkata.sancharnet.in/rktt</a>
<span class="moz-txt-citetags">> </span>============================
<span class="moz-txt-citetags">> </span>
<span class="moz-txt-citetags">> </span>Lukasz Plucinski wrote:
<span class="moz-txt-citetags">> </span>
</pre>
<blockquote type="cite">
<pre wrap=""><span class="moz-txt-citetags">> > </span>Dear R.K. Thapa,
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>I am sorry I cannot give you detailed answer, I unfortunately I am very
<span class="moz-txt-citetags">> > </span>busy recently. Some comments below.
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>
</pre>
<blockquote type="cite">
<pre wrap=""><span class="moz-txt-citetags">> > > </span>(1) I am interested on calculations when electrons are excited from the
<span class="moz-txt-citetags">> > > </span>initial (valence) to final states (in the vacuum).
<span class="moz-txt-citetags">> > > </span>(2) What will be the initial (final) state wavefunctions from the
<span class="moz-txt-citetags">> > > </span>wien2k code?
<span class="moz-txt-citetags">> > > </span>
</pre>
</blockquote>
<pre wrap=""><span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>You should use valence bands below the Fermi edge as initial states.
<span class="moz-txt-citetags">> > </span>Within so-called three-step model some calculations of photocurrent are
<span class="moz-txt-citetags">> > </span>possible. You could use either free-electron or calculated final states.
<span class="moz-txt-citetags">> > </span>This is, however, only approximation.
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>
</pre>
<blockquote type="cite">
<pre wrap=""><span class="moz-txt-citetags">> > > </span>(3) The type of vector potenial (or electric field for excitation)?
<span class="moz-txt-citetags">> > > </span>(Is this answerable by wien2k code?)
<span class="moz-txt-citetags">> > > </span>
</pre>
</blockquote>
<pre wrap=""><span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>I am not familiar with latest developments of the Wien2k team, but I don't
<span class="moz-txt-citetags">> > </span>think Wien2k can do this. And I don't think any of popular DFT codes will
<span class="moz-txt-citetags">> > </span>do this.
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>Simple solution is to give some weight to the calculated initial and final
<span class="moz-txt-citetags">> > </span>states and do three-step model thing.
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>I guess people who do this use some fast empirical tight binding programs
<span class="moz-txt-citetags">> > </span>to calculate band dispersions. Then they do one-step photoemission
<span class="moz-txt-citetags">> > </span>calculations. But I am sure there are many ways. It is easy to find
<span class="moz-txt-citetags">> > </span>publications in popular journals (PRB etc.).
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>Regards,
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>Lukasz
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>
<span class="moz-txt-citetags">> > </span>
</pre>
</blockquote>
<pre wrap=""><span class="moz-txt-citetags">> </span>
<span class="moz-txt-citetags">> </span>
</pre>
</blockquote>
<pre wrap=""><!---->
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
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href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a
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</pre>
</div>
<br>
=====================================<br>
<a class="moz-txt-link-abbreviated" href="mailto:baolingh@umich.edu">baolingh@umich.edu</a> wrote:<br>
<blockquote type="cite"
cite="mid20060731173046.2jibqgkbkk0cs00w@web.mail.umich.edu">
<pre wrap="">Dear Wien2k users,
I would like to extract the wave functions from "case.vector"
using lapw7. I studied the manual and found the coeffecients can be
found in binary "case.abc". My questions are
1) How to extract the A_lm, B_lm and C_p (the coefficient for
the basis set) ?
2) lapw7 needs the input from "case.in7" and "case.inq", but I
couldn't find the two files under the directory. Are they created
manually? and what's the format of "case.inq"?
3) Section 8.8 says the input file is "case.in7(c)", but section
4.1 shows the input file is "case.in7". I am confused. which one is
correct?
Any help is appreciated!
Baoling Huang
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</pre>
</blockquote>
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