The "f" density is not simply the 4f valence electrons, it includes be
the higher-order harmonics of other states. Remember that Wien2k is
not an orbital-based code, and does not "tell" electrons which states
to occupy. Look in case.outputc(up/dn) for lines following
Number of Points for nucleus 0
ORBITALE OCCUPATION ENERGIE DE DEPART
and check the occupancy of the f states. This will tell you how many
4f states are in the core.
On Wed, Feb 5, 2014 at 8:22 AM, zahia ayat <zahia07a...@yahoo.fr> wrote:
>
>
> Le Mercredi 29 janvier 2014 13h39, zahia ayat <zahia07a...@yahoo.fr> a écrit
> :
> Dear wien2k developers and users
>
> I am interested in studying a compound GdH2,25.
> I use an open core treatement
> I change the energy parameter of the f-electrons in GdH22,5.in1 file to
> something like -1.0 Ry to avoid to be found the 4f-states by the lapw1, see
> the link:
> 3 -1.00 0.005 CONT 1
>
> and I change the number of lines at the top in GdH22,5.inc file, and add the
> downward shift of 0.80 Ry:
>
> 16 0.80 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
>
> In GdH22,5.in1 file i reduce number of electrons from 81 to 53):
>
> TOT (TOT,FOR,QTL,EFG,FERMI)
> -14.0 53.0 0.50 0.05 EMIN, NE, ESEPERMIN,
> ESEPER0
>
> But After this, i don't find all 4f electrons in the core, From case.scf I
> find:
>
> :POS002: ATOM -2 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 2
> ZZ= 64.000 Gd
>
> LMMAX 10
> LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
>
> :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 9.672495
> :PCS002: PARTIAL CHARGES SPHERE = 2
> S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
> :QTL002: 2.1972 6.0689 0.7837 0.6085 2.0249 4.0441 0.0000 0.1006 0.1934
> 0.1028 0.3869 0.0000
>
> where in regular calculation i find:
>
> :POS002: ATOM -2 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 2
> ZZ= 64.000 Gd
>
> LMMAX 10
> LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
>
> :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 16.469828
> :PCS002: PARTIAL CHARGES SPHERE = 2
> S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
> :QTL002: 2.2015 6.0795 0.7840 7.3901 2.0274 4.0522 0.0000 0.1018 0.1953
> 0.0956 0.3912 0.0000
>
> Comparing the open core and regular treatments for F charge:
> :PCS002: PARTIAL CHARGES SPHERE = 2
> S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ
> :QTL002: 2.1972 6.0689 0.7837 0.6085 2.0249 4.0441 0.0000 0.1006 0.1934
> 0.1028 0.3869 0.0000
> :QTL002: 2.2015 6.0795 0.7840 7.3901 2.0274 4.0522 0.0000 0.1018 0.1953
> 0.0956 0.3912 0.0000
>
> I don't know what to do next so as to have nearly 0.0 4f valence electrons
> instead of 0.6085 ?
>
> Thanks and regards
>
>
>
>
>
>
>
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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