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In the paper titled "Density-functional theory investigation of
oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces" [
<a class="moz-txt-link-freetext" href="https://arxiv.org/abs/cond-mat/0606033v1">https://arxiv.org/abs/cond-mat/0606033v1</a> ]:<br>
<br>
<font color="#ff0000">l_max^wf = 12</font><br>
<font color="#000099">l_max^pot = 6</font><br>
<font color="#009900">E_wf^max = 20 Ry</font><br>
<font color="#ff6600">E_pot^max = 196 Ry</font><br>
<br>
R_MT_Pd = 2.1 bohr<br>
R_MT_O = 1.1 bohr<br>
<br>
To me, it looks like the l_max^wf is the <font color="#ff0000">lmax</font>
value given in the WIEN2k 17.1 usersguide on page 125 in section
"7.5.3 Input" [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
]. The l_max^pot is the <font color="#000099">lnsmax</font> value.<br>
<br>
The E_wf^max might be from the equations used in the article titled
"Electric field gradients at 111In/111Cd probe atoms on A-sites in
211-MAX phases" [ <a
href="https://doi.org/10.1088/0953-8984/23/50/505501"
itemprop="sameAs">https://doi.org/10.1088/0953-8984/23/50/505501</a>
]:<br>
<br>
Kmax = rkmax/RMT_min<br>
<br>
E_wf^max = Kmax^2<br>
<br>
or<br>
<br>
rkmax = RMT_min * sqrt(E_wf^max)<br>
<br>
Since RMT_min = R_MT_O:<br>
<br>
rkmax = 1.1 * sqrt( 20 ) = 4.919<br>
<br>
So E_wf^max seems to correspond to the <font color="#009900">rkmax</font>
value.<br>
<br>
------------------ top of file: case.in1 --------------------<br>
WFFIL EF=0.5000 (WFPRI,WFFIL,SUPWF ; wave fct. print,file,suppress<br>
<font color="#009900">4.919</font> <font color="#ff0000">12</font>
<font color="#000099">6</font> ELPA pxq hm (R-mt*K-max; MAX l, max l
for hns )<br>
<br>
The E_pot^max seems related to the <font color="#009900">GMAX</font>
value in case.in2 of the WIEN2k 17.1 usersguide on page 134 in
section "7.8.3 Input".<br>
<br>
In other words:<br>
<br>
E_pot^max = GMAX^2<br>
<br>
GMAX = sqrt(E_pot^max) = sqrt(196) = 14<br>
<br>
------------------ top of file: case.in2 --------------------<br>
TOT (TOT,FOR,QTL,EFG)<br>
-1.2 32.000 0.5 0.05 1 (EMIN, # of electrons,ESEPERMIN,
ESEPER0,iqtlsave)<br>
TETRA 0.0 (EF-method (ROOT,TEMP,GAUSS,TETRA,ALL),value)<br>
0 0 2 0 2 2 4 0 4 2 4 4<br>
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4<br>
<font color="#ff6600">14.0</font> (GMAX)<br>
<br>
However, I don't know for sure as it may be that authors are not
using a common definition, so if you are getting those values from
an article, you would have to ask the author (or corresponding
author) of that paper to find out for sure what they used for their
definition and how they got their values.<br>
<br>
Instead of E_wf^max for example, other might be using Ecut =
(hbar^2*Kmax^2)/(2*m_e) [
<a class="moz-txt-link-freetext" href="http://physics.oregonstate.edu/~tatej/COURSES/ph575/doku.php?id=wienfaq">http://physics.oregonstate.edu/~tatej/COURSES/ph575/doku.php?id=wienfaq</a>
].<br>
<br>
<div class="moz-cite-prefix">On 6/10/2018 1:00 PM, chin Sabsu wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1416605077.2746854.1528657234391@mail.yahoo.com">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:16px;">
<div style="font-family: Helvetica, Arial, sans-serif;
font-size: 16px;">Dear Wien2k Users,<br>
<div>
<div>Sorry to disturb you on this beautiful holiday!<br>
<br>
</div>
<div>I encounters a difficulty to understand meaning of
below parameters or I should say I could not figured it
out in which file I should set them:<br>
<div><br>
<div>
<div>(1) Wave function and potential expansion inside
the muffin-tins are denoted by l_max_wf (with "wf"
as superscript) and l_max_pot (with "pot" as
superscript), respectively.<br>
<div><br>
I know the <span>l_max_wf can be set in
case.in1(c) (at second colum in second row of
case.in1)</span><br>
</div>
</div>
----------case.in1---------<br>
</div>
<span>WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL,
SUPWF)<br>
</span>
<div><span> 7.00 10 4 ELPA pxq hm
(R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)
<br>
<br>
</span></div>
<div><br>
<div>In above 10 is know as <span>l_max_wf. am I
right?<br>
</span>
<div><br>
<div>Could you please conform which is <span>l_max_pot
or in which file it can be set?<br>
</span><span></span>
<div><br>
<div><br>
<div>(2) In which file I can set energy cut
off for the expansion of wave function in
the interstitial, Ene_max_wf <span>(with
"wf" as superscript), and for the
potential, E_max_pot (with "pot" as
superscript) ?</span>
<div>
<div>
<div><br>
<div><br>
<div>
<div>Sincerely<br>
<div>Chin S.<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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