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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