[Wien] (no subject)

[Laurence Marks]

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 <zahia07ayat at yahoo.fr> wrote:
>
>
> Le Mercredi 29 janvier 2014 13h39, zahia ayat <zahia07ayat at 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