[Wien] problems with new AIM code

[L. D. Marks]

The input parameters for the old and new aim are not exactly the same in 
terms of their effects. The new version has an error check, and the 
numbers you included clearly indicate that something is very wrong with 
your sampling/parameters/minimum radii and/or the code.

To explain what the parameters are:
a) The RMS angular error is the RMS error for the difference in the angle 
of the gradient at the Bader surface and the normal to the surface; this 
should be small for a "good" calculation.
b) The gradient weighted error is a similar metric for the absolute value 
of the gradient at the Bader surface, and should also be small.
c) The estimated charge error is exactly what it says, i.e. something like 
a 1-sigma error value which in your case is clearly very bad.

Fairly good values for instance are:
Error analysis, values in degrees
RMS Angular Error          8.23823911 Sum of moduli     1.808352
Gradient weighted Error    0.47240264 Rho weighted      0.669564
Estimated Charge Error     0.00221512 Electrons (only a rough estimate!)

Can you send your case.inaim and case.struct?

On Thu, 20 Apr 2006, Dirk Johrendt wrote:

> 
> Dear Wien Users,
> 
> We are using WIEN2k_06.2 (09.03.2006) on P4 compiled with Intel 9.0 and mkl 7.21.
> 
> Our results of charge integrations using the new aim code in WIEN_06 looked not
> very physical, so we tried to reproduce the published results of Cu2O
> (PRB67,075102,2003). We found large differences between the old (WIEN2k_05) and
> new aim code. The old code reproduces the published GGA data (Cu +0.53, O -1.07)
> very well (see below), but the results obtained with the new code are unphysical
> with copper and oxygen positive. We used exactly the same input and clm's with
> LMs up to 10 for both calculations.
> 
> In oter cases, the integration with the new code fails completely and crashes
> with error messages like "nfoll > maxfoll". Again, the same input with the old
> code works fine.
> 
> I feel that there is possibly something wrong with the new aim code. Has someone
> similar experiences or an idea fo fix this problem?
> 
> Thank you
> 
> Regards
> Dirk
> 
> -------------------------------------------------------------------------
> 
> AIM results for Cu2O
> 
> -------------------------------------------------------------------------
> 
> ***** Integration around the oxygen atom *****
> 
> 
> -> WIEN2k_05
>
>  npr =           30
>  NTH NPH           20          40
>  RSMIN:      1.81107031740000
>  :RHOSPHE    1.63000000000000        7.30241850135049
>  :RHOINTE    1.78602417844417 
> :RHOTOT for IND-ATOM   5  Z=  8.0  CHARGE:   9.08844  -1.08844
> 
> 
> -> WIEN2k_06
> 
> RMS Angular Error         44.39557553 Sum of moduli    35.676642
> Gradient weighted Error   64.94357398 Rho weighted     45.993958
> Estimated Charge Error     0.20090176 Electrons (only a rough estimate!)
> 
> Integrated interstial charges:
> :RHO from Cubic Spline    0.16573644
> :RHO from Parabolic       0.16573255
> :RHOINTE (Quadrature)     0.16573727 :VOLUME    19.404248
> 
> :PARABOLIC  for IND-ATOM   5  Z=  8.0  CHARGE:   7.34010361   0.65989639
> :CUBESPLINE for IND-ATOM   5  Z=  8.0  CHARGE:   7.34010750   0.65989250
> :RHOTOT     for IND-ATOM   5  Z=  8.0  CHARGE:   7.34010833   0.65989167
> 
> 
> ***** Integration around the copper atom ******
> 
> -> WIEN2k_05
>
>  npr =           30
>  NTH NPH           20          80
>  RSMIN:      1.72981707510000
>  :RHOSPHE    1.69705499640282        26.5870838131649
>  :RHOINTE    1.86984384775641
> :RHOTOT for IND-ATOM   1  Z= 29.0  CHARGE:  28.45693   0.54307
> 
> 
> -> WIEN2k_06
> 
> RMS Angular Error         13.24036689 Sum of moduli     4.796685
> Gradient weighted Error   36.73927624 Rho weighted     15.987777
> Estimated Charge Error     0.09108141 Electrons (only a rough estimate!)
> 
> Integrated interstial charges:
> :RHO from Cubic Spline    0.60308581
> :RHO from Parabolic       0.60308541
> :RHOINTE (Quadrature)     0.60308855 :VOLUME   121.710135
> 
> :PARABOLIC  for IND-ATOM   1  Z= 29.0  CHARGE:  27.19016922   1.80983078
> :CUBESPLINE for IND-ATOM   1  Z= 29.0  CHARGE:  27.19016962   1.80983038
> :RHOTOT     for IND-ATOM   1  Z= 29.0  CHARGE:  27.19017236   1.80982764
> 
> ----------------------------------------------------------------------------------
> 
> -----------------------------------------------------------------
>   Prof. Dr. Dirk Johrendt
>   Ludwig-Maximilians-Universität München
>   Department Chemie
>   Butenandtstr. 5-13 (Haus D)
>   81377 München (Germany)
>   Tel. +49 (0)89 2180-77430
>   Fax +49 (0)89 2180-77431
>   E-mail dirk.johrendt at cup.uni-muenchen.de
>   http://www.chemie.uni-muenchen.de/ac/johrendt/index.html
> ------------------------------------------------------------------
> 
>

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------