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