Dear ADF users,
I have tried to use SICOEP in ADF. I applied it to a paramagnetic Ni complex, with the
following keywords:
....................................
BASIS
type TZP
core none
END

CHARGE -1 1

RELATIVISTIC SCALAR ZORA
UNRESTRICTED

SINGULARFIT FAST
SICOEP
  LOCALIZE
END

XC
  lda vwn
  gga rpbe
END
....................................
I find the following error message (occurring after the 2nd SCF cycle has initiated and the
energies of spin-up and spin-down orbitals computed in it have been output):

sicpar: assumption failed: npelem = 39555 but (levec*(levec+1))/2 = 79003

            (and, later:)

sicpar: npmat FUBAR

  The program then aborts. Can someone tell the reason for the error? There is in the Users'
Guide an indication that SICOEP does not work well with d or f valence shells present. Is this
the reason? Can someone tell, anyway, me which calculation result(s) (are) most affected by
this inadequacy of SICOEP for such systems: total energy, energy level positions,
electron/spin density distributions, ... ?
   Also, I found an error in a previous attempt to use SICOEP together with the
RELATIVISTIC SPINORBIT option. Are these two options incompatible in ADF? Will they be
always so?
  Finally: the Users' Guide cautions about the inadequacy of standard fitting sets when
working with SICOEP. Does this mean that I should attempt to use this latter option only with
fitting sets different from those in the standard ADF2004.1 database? If so, how could I
obtain or build such larger fitting sets?
All the best,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid - Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760
Received on 2004-12-30 13:49:21