you should have used smearing function for accelerating scf calculation On Fri, Mar 14, 2008 at 4:21 PM, Pablo Denis <[EMAIL PROTECTED]> wrote:
> Dear Siesta users, > > I have a question about mulliken Qtot. I made > this question about one year go but I still don´t find a reasonable > explanation. > > If I attach a fluorine atom to a SWCNT I got Qtot up 123.5 and Qtot down > 123.5. Why I have half beta spin? > I would expect 124 up and 123 down. Is this something similar to the spin > contamination observed in the calculation of radicals with for example > B3LYP > and pople`s basis sets? > > I have carried out comparative calculations for ethane and I got the > corret > result Qtot up=10 and Qtot down 9, so i guess that something is wrong with > the SWCNT+F... > > many thanks! > > regards, > > pablo > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 [EMAIL PROTECTED], [EMAIL PROTECTED]
