[Wien] information for some energy and potential values

[Gavin Abo]

In the paper titled "Density-functional theory investigation of oxygen 
adsorption at Pd(11N)(N=3,5,7) vicinal surfaces" [ 
https://arxiv.org/abs/cond-mat/0606033v1 ]:

l_max^wf = 12
l_max^pot = 6
E_wf^max = 20 Ry
E_pot^max = 196 Ry

R_MT_Pd = 2.1 bohr
R_MT_O = 1.1 bohr

To me, it looks like the l_max^wf is the lmax value given in the WIEN2k 
17.1 usersguide on page 125 in section "7.5.3 Input" [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].  
The l_max^pot is the lnsmax value.

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" [ https://doi.org/10.1088/0953-8984/23/50/505501 ]:

Kmax = rkmax/RMT_min

E_wf^max = Kmax^2

or

rkmax = RMT_min * sqrt(E_wf^max)

Since RMT_min = R_MT_O:

rkmax = 1.1 * sqrt( 20 ) = 4.919

So E_wf^max seems to correspond to the rkmax value.

------------------ top of file: case.in1 --------------------
WFFIL EF=0.5000 (WFPRI,WFFIL,SUPWF ; wave fct. print,file,suppress
4.919 12 6 ELPA pxq hm (R-mt*K-max; MAX l, max l for hns )

The E_pot^max seems related to the GMAX value in case.in2 of the WIEN2k 
17.1 usersguide on page 134 in section "7.8.3 Input".

In other words:

E_pot^max = GMAX^2

GMAX = sqrt(E_pot^max) = sqrt(196) = 14

------------------ top of file: case.in2 --------------------
TOT (TOT,FOR,QTL,EFG)
-1.2 32.000 0.5 0.05 1 (EMIN, # of electrons,ESEPERMIN, ESEPER0,iqtlsave)
TETRA 0.0 (EF-method (ROOT,TEMP,GAUSS,TETRA,ALL),value)
0 0 2 0 2 2 4 0 4 2 4 4
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4
14.0 (GMAX)

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.

Instead of E_wf^max for example, other might be using Ecut = 
(hbar^2*Kmax^2)/(2*m_e) [ 
http://physics.oregonstate.edu/~tatej/COURSES/ph575/doku.php?id=wienfaq ].

On 6/10/2018 1:00 PM, chin Sabsu wrote:
> Dear Wien2k Users,
> Sorry to disturb you on this beautiful holiday!
>
> 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:
>
> (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.
>
> I know the l_max_wf can be set in case.in1(c)  (at second colum in 
> second row of case.in1)
> ----------case.in1---------
> WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
>   7.00     10   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
> WF,V-NMT,lib,gridshape,hm/lm)
>
>
> In above 10 is know as l_max_wf.  am I right?
>
> Could you please conform which is l_max_pot or in which file it can be 
> set?
>
>
> (2) In which file I can set energy cut off for the expansion of wave 
> function in the interstitial, Ene_max_wf (with "wf" as superscript), 
> and for the potential, E_max_pot (with "pot" as superscript) ?
>
>
> Sincerely
> Chin S.
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