[Wien] (no subject)

[zahia ayat]

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
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