[Wien] orbital charge density

[Peter Blaha]

You can use scf1/2 only for the determination of "localized" (semicore 
states).

For valence states, you have to plot the partial DOS (in Ry, not in eV) 
and take the energy range from these plots.

Am 01.07.2018 um 06:01 schrieb 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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