[Wien] electrostatic potentials

[simon.kurasch@uni-ulm.de]

Dear Wien2k users,

I want to work with the coulomb-potentials created by Wien2k out of  
the file case.vcoul.
For comparison with potentials from isolated atom models (like Doyle  
Turner or potentials by Kirkland) I put one atom (C or Ag) into a 10  
ANG primitive cell and run SCF using gga -6Ry, about 200 K-points (I  
also performed calculations with 1000K) and krmax 7. Afterwards I used  
lapw5 to create linescans of vcoul. lapw5.def and case.in5 are shown  
below.

There are big deviations: in the range of 0.1-0.3 Ang from the core  
the Wien2k potential is about a factor of 2 smaller and from 0.6-1.5  
Ang the Wien2k potential is a factor of 2 larger.

One idea is to calculate the electrostatic potential form the Wien2k  
charge density clmsum via Mott equation. Has anyone experience with  
using this equation? I already tried to implement it using fftw3 but I  
didn't succeed.
There's probably already software available to performe these  
calculations, but I was not able to find it yet.

I would be very grateful for some help.
Simon Kurasch


lapw5.def
5 ,'Single_Ag.in5', 'old',    'formatted',0
6 ,'Single_Ag.output5',   'unknown','formatted',0
8 ,'Single_Ag.struct',    'old',    'formatted',0
9 ,'Single_Ag.vcoul',    'old',    'formatted',0
10,'Single_Ag.tmp',       'unknown','unformatted',0
11,'Single_Ag.vcouldn',  'unknown','formatted',0
12,'Single_Ag.sigma',     'unknown','formatted',0
20,'Single_Ag.rho_onedim','unknown','formatted',0
21,'Single_Ag.rho',       'unknown','formatted',0

case.in5
1  1  1  2
2  2  1  2
2  2  1  2
3  3  3
500   1
RHO
ATU VAL NODEBUG
NONORTHO