[Wien] problems with new AIM code

[L. D. Marks]

What are your theta/phi integration ranges?

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
-----------------------------------------------