[Wien] mistake in ISPLIT=8 !!!
Javad Hashemifar
s_javad at yahoo.com
Fri May 21 18:59:31 CEST 2004
Dear Wien developers,
In my cases I have observed the following splitting in the DOS:
ISPLIT=-2 tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3
ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
but there is some theoretical inconsistency in the obtained results using these
partial DOS and strangely this inconsistency can be removed by swapping DX2Y2
and DXY for the case of ISPLIT=8
Are you sure that the arrangement of partial orbitals for ISPLIT=8 is correct
and consistent with the case.dosX files ??
thanks in advance for your comments.
Best regards,
Javad Hashemifar
=====
-------------------------------------------------------------------------------
Javad Hashemifar phone : ++49-30-8413 4804
Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
e-mails: hashemi at fhi-berlin.mpg.de & hashemifar at ph.iut.ac.ir
-------------------------------------------------------------------------------
__________________________________
Do you Yahoo!?
Yahoo! Domains Claim yours for only $14.70/year
http://smallbusiness.promotions.yahoo.com/offer
More information about the Wien
mailing list