<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><div>Dear P.Blaha and wien2k users,</div><div><br></div><div>I am interested to plot orbital charge density for Ru d states .</div><div>so i need to enter Emin and emax of d state from scf1 and scf2 files.</div><div><br></div><div class="ydpe53cf426signature"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font><div><br></div><div><font size="3">I am attaching both files, can anyone help me to understand these files.</font></div><div><b><font size="3"> Ru(scf1up)<br></font></b></div><div><b><font size="3"><span> <font color="#cd232c"> <font color="#000000"> </font></font></span></font></b><font size="3"><span><font color="#cd232c"><font color="#000000">ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru<br>:e__0012: OVERALL ENERGY PARAMETER IS 0.6223<br> OVERALL BASIS SET ON ATOM IS LAPW<br>:E0_0012: E( 0)= 0.6223<br> APW+lo<br>:E0_0012: E( 0)= -4.6450 E(BOTTOM)= -4.965 E(TOP)= -4.324 3 4 161<br> LOCAL ORBITAL<br>:E1_0012: E( 1)= 0.6223<br> APW+lo<br>:E1_0012: E( 1)= -2.4520 E(BOTTOM)= -3.004 E(TOP)= -1.900 2 3 159<br> LOCAL ORBITAL<br>:E2_0012: E( 2)= 0.6223 E(BOTTOM)= -0.212 E(TOP)= -200.000 1 -1 151<br></font></font></span></font><div><font size="3"><span> APW+lo</span></font></div><div><font size="3"><span></span></font> <b> Ru(scf1dn)</b><br></div><div><span> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru<br>:e__0012: OVERALL ENERGY PARAMETER IS 0.6223<br> OVERALL BASIS SET ON ATOM IS LAPW<br>:E0_0012: E( 0)= 0.6223<br> APW+lo<br>:E0_0012: E( 0)= -4.6033 E(BOTTOM)= -4.922 E(TOP)= -4.284 3 4 171<br> LOCAL ORBITAL<br>:E1_0012: E( 1)= 0.6223<br> APW+lo<br>:E1_0012: E( 1)= -2.4077 E(BOTTOM)= -2.958 E(TOP)= -1.857 2 3 163<br> LOCAL ORBITAL<br>:E2_0012: E( 2)= 0.6223 E(BOTTOM)= -0.163 E(TOP)= -200.000 1 -1 153<br> APW+lo</span><br></div><div><br></div><div><font size="3"><span> <b>Ru(scf2up)</b></span></font></div><div><font size="3"><span></span></font><br></div><div><span>:POS012: ATOM -12 X,Y,Z = 0.66405 0.33836 0.32763 MULT= 1 ZZ= 44.000 Ru<br><br> LMMAX 49<br><br><br>:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.0236 (RMT= 1.9600 )<br>:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ<br>: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<br> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low<br>:EPL012: 0.9953 -4.5031 2.8883 -2.3282 0.0352 -0.5270 0.0029 -0.5311<br> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi<br></span><div><span>:EPH012: 0.0688 0.7008 0.0857 0.6110 3.9124 0.8200 0.0290 0.7812</span></div><div><span></span><br></div><div><b><br></b></div><div><b><span> Ru(scf2dn)</span></b></div><div><span></span><br></div><div><span>:POS012: ATOM -12 X,Y,Z = 0.66405 0.33836 0.32763 MULT= 1 ZZ= 44.000 Ru<br><br> LMMAX 49<br><br><br>:CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.0236 (RMT= 1.9600 )<br>:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ<br>: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<br> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low<br>:EPL012: 0.9953 -4.5031 2.8883 -2.3282 0.0352 -0.5270 0.0029 -0.5311<br> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi<br></span><div><span>:EPH012: 0.0688 0.7008 0.0857 0.6110 3.9124 0.8200 0.0290 0.7812<br></span></div><div><br></div><div><br></div><div>Bushra<br><span></span></div></div><br></div><font size="3"><br></font></div><div><font size="3"></font><br></div><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font><hr style="width:100%;min-height:2px;"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font></div></div></div></div></body></html>