[Wien] orbital charge density

[BUSHRA SABIR]

Dear P.Blaha and wien2k users,
I am interested to plot orbital charge density for Ru d states .so i need to enter Emin and emax of d state from scf1 and scf2 files.

I am attaching both files, can anyone help me to understand these files.                            Ru(scf1up)
          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ru
:e__0012: OVERALL ENERGY PARAMETER IS    0.6223
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0012: E( 0)=    0.6223
             APW+lo
:E0_0012: E( 0)=   -4.6450   E(BOTTOM)=   -4.965   E(TOP)=   -4.324  3  4   161
             LOCAL ORBITAL
:E1_0012: E( 1)=    0.6223
             APW+lo
:E1_0012: E( 1)=   -2.4520   E(BOTTOM)=   -3.004   E(TOP)=   -1.900  2  3   159
             LOCAL ORBITAL
:E2_0012: E( 2)=    0.6223   E(BOTTOM)=   -0.212   E(TOP)= -200.000  1 -1   151
             APW+lo                                Ru(scf1dn)
         ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ru
:e__0012: OVERALL ENERGY PARAMETER IS    0.6223
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0012: E( 0)=    0.6223
             APW+lo
:E0_0012: E( 0)=   -4.6033   E(BOTTOM)=   -4.922   E(TOP)=   -4.284  3  4   171
             LOCAL ORBITAL
:E1_0012: E( 1)=    0.6223
             APW+lo
:E1_0012: E( 1)=   -2.4077   E(BOTTOM)=   -2.958   E(TOP)=   -1.857  2  3   163
             LOCAL ORBITAL
:E2_0012: E( 2)=    0.6223   E(BOTTOM)=   -0.163   E(TOP)= -200.000  1 -1   153
             APW+lo

                Ru(scf2up)
:POS012: ATOM  -12 X,Y,Z = 0.66405 0.33836 0.32763  MULT= 1  ZZ= 44.000  Ru

       LMMAX 49


:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =   8.0236    (RMT=  1.9600 )
:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL012: 1.0641 2.9740 3.9476 0.0318 0.9915 0.9908 0.9918 0.7677 0.7892 0.7884 0.8081 0.7942
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL012:  0.9953 -4.5031    2.8883 -2.3282    0.0352 -0.5270    0.0029 -0.5311
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH012:  0.0688  0.7008    0.0857  0.6110    3.9124  0.8200    0.0290  0.7812

            Ru(scf2dn)
:POS012: ATOM  -12 X,Y,Z = 0.66405 0.33836 0.32763  MULT= 1  ZZ= 44.000  Ru

       LMMAX 49


:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE  12 =   8.0236    (RMT=  1.9600 )
:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL012: 1.0641 2.9740 3.9476 0.0318 0.9915 0.9908 0.9918 0.7677 0.7892 0.7884 0.8081 0.7942
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL012:  0.9953 -4.5031    2.8883 -2.3282    0.0352 -0.5270    0.0029 -0.5311
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH012:  0.0688  0.7008    0.0857  0.6110    3.9124  0.8200    0.0290  0.7812


Bushra



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