[Wien] integrated DOS & QTL

[hortaman@fhi-berlin.mpg.de]

Dear Wien users,

I have still some troubles with the well-known problem concerning to the
discrepancy between scf and outputt files which has already reported
before:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-November/001226.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-July/005492.html

It is still puzzle for me why QTL and CHA in *scfup are not  consistence
with integrated DOS in *outputtup file?!

Does any body have idea?

************************************************
case.scf2up
:NOE  : NUMBER OF ELECTRONS          = 500.000
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.21418
:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     1.300303
:PCS001: PARTIAL CHARGES SPHERE =1 S,P,D,PX,PY,PZ
:QTL001: 0.4443 0.8521 0.0035 0.2711 0.2711 0.3099


case.outputtup
energy   0tot              1tot           1s             1p
0.21400  55.93  167.5212   0.19  1.8378   0.00  0.0967   0.09  0.8191

0.21500  54.88  167.5766   0.19  1.8380   0.00  0.0967   0.09  0.8192



more information:
********************************
case.outputtdn
energy    0tot              1tot             1s              1p
0.21400   633.75 148.3554   0.14   1.8483    0.00   0.0963   0.07   0.8248

0.21500   511.91 148.9295   0.14   1.8484    0.00   0.0963   0.07   0.8248

The total valence charge up to E_f is 315.8766

Interstitial contribution of valence charge:
         INTup    INTdn
0.21400  30.0611  31.5271
0.21500  30.0732  31.5505



***********************************
*.scf2up/dn
CHA  : TOTAL CHARGE INSIDE UNIT CELL =     240.468602
CHA  : TOTAL CHARGE INSIDE UNIT CELL =     259.531398

************************************
*.scf
CTO  : TOTAL   INTERSTITIAL CHARGE= 64.5506805

Regards,
Mahbube.