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
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html