Hi Gavin,<br><br>That is a good idea, with RINDEX= -11 we obtain:<br>WEIGHTS READ<br> Calculation of <X>, X=1/r**1<br> atom L up dn total<br> product Usym*Coupl after densmat<br> 0.98974<br>
Density matrix, imag part<br> 0.00000<br><br>:XOP 1 0 0.98974 0.00000 0.98974<br><br>This looks healthier, the answer should formally be 1/r_0 if we neglect relativistic effects. <br><br>So perhaps the problem is just for krad > 10?<br>
<br>Many thanks,<br>David.<br><br><div class="gmail_quote">On Thu, Jun 7, 2012 at 2:53 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
May or may not help:<br>
<br>
RINDEX = 11 => r**krad for krad > 10 => :XOP 104670.12
(large number)<br>
<br>
Adding a negative sign will change the calculation:<br>
<br>
RINDEX = -11 => 1/r**krad for krad < 10 => :XOP ? (small
number)<br>
<br>
File of reference: $WIENROOT/SRC_lapwdm/radint.f<div><div class="h5"><br>
<br>
On 6/7/2012 7:08 AM, David Tompsett wrote:
<blockquote type="cite">Hi Peter,<br>
<br>
Thanks for the response. The option r-index = 11 is not in the UG,
but is documented in Pavel Novak's technical report on the
Hyperfine Field calculation so other users may strike it in
future.<br>
<br>
Hopefully he will have some input.<br>
<br>
Thanks,<br>
David.<br>
<br>
<div class="gmail_quote">On Thu, Jun 7, 2012 at 7:47 AM, Peter
Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You have to
check directly in the code. Without looking in the code I do
not know what r-index = 11 should do ? I guess this is not a
documented option, but Pavel Novak migth have put in something
....<br>
<br>
Am 06.06.2012 14:11, schrieb David Tompsett:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div>
Dear All,<br>
<br>
I have been attempting to use lapwdm to obtain the
expectation value of<br>
the radial distribution of orbitals i.e. <r>.<br>
<br>
I have attempted the simplest case that I could think
of, the hydrogen<br>
atom in a large cell. I used an RMT of 4.5 au so that a
fraction 0.99 of<br>
the charge lies inside the muffin tin. Then after
converged SCF cycles I<br>
ran "x lapwdm -up" with input:<br>
<br>
-9. Emin cutoff energy<br>
1 number of atoms for which density matrix is
calculated<br>
1 1 0 index of 1st atom, number of L’s, L1<br>
11 1 r-index, (l,s)-index<br>
<br>
From the solution of the Schroedinger equation for a
Hydrogen atom, the<br>
result should be <r> = 1.5 au.<br>
However the result from :XOP in the output of lapwdm is
104670.12. I do<br>
not know what the units are. Also, the value of this
result seems to<br>
vary strongly with the RMT.<br>
<br>
Can anyone help me understand this behaviour or if there
is a problem<br>
with lapwdm? I looked through the source code, but could
not follow it.<br>
<br>
Many thanks,<br>
David.<br>
<br>
<br>
</div>
</div>
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