<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:18pt"><div><font size="2"> Dear wien2k developers and users</font></div><div><font size="2"><br>I am interested in studying a compound GdH2,25.<br>I use an open core treatement <br>I change the energy parameter of the f-electrons in GdH22,5.in1 file to something like -1.0 Ry to avoid to be found the 4f-states by the lapw1, see the link:<br> 3 -1.00 0.005 CONT 1<br><br>and I change the number of lines at the top in GdH22,5.inc file, and add the downward shift of 0.80 Ry:</font></div><div style="color: rgb(0, 0, 0); font-size: 24px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><font
size="2"><br> 16 0.80 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT <br><br>In GdH22,5.in1 file i reduce number of electrons from 81 to 53):</font></div><div style="color: rgb(0, 0, 0); font-size: 24px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><font size="2"><br> TOT (TOT,FOR,QTL,EFG,FERMI)<br> -14.0 53.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<br><br>But After this, i don't find all 4f electrons in the core, From case.scf I find: <br><br> :POS002: ATOM -2 POSITION = 0.00000 0.00000 0.75000
MULTIPLICITY = 2 ZZ= 64.000 Gd <br><br> LMMAX 10<br> LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4<br><br> :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 9.672495<br> :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ <br> :QTL002: 2.1972 6.0689 0.7837 0.6085 2.0249 4.0441 0.0000 0.1006 0.1934 0.1028 0.3869 0.0000<br> <br>where in regular calculation i find: <br><br> :POS002: ATOM -2 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 2 ZZ= 64.000 Gd <br><br>
LMMAX 10<br> LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4<br><br> :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 16.469828<br> :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ <br> :QTL002: 2.2015 6.0795 0.7840 7.3901 2.0274 4.0522 0.0000 0.1018 0.1953 0.0956 0.3912 0.0000<br><br>Comparing the open core and regular treatments for F charge: <br> :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ <br> :QTL002: 2.1972 6.0689 0.7837 0.6085 2.0249 4.0441 0.0000 0.1006 0.1934 0.1028 0.3869 0.0000<br> :QTL002: 2.2015 6.0795 0.7840 7.3901 2.0274 4.0522
0.0000 0.1018 0.1953 0.0956 0.3912 0.0000<br><br>I don't know what to do next so as to have nearly 0.0 4f valence electrons instead of 0.6085 ?<br><br>Thanks and regards</font><br><br><br><br><br><br class=""></div></div></body></html>