<div>Dear Wien Users</div> <div> </div> <div> In Heusler alloys I would like to see if one of the Heusler alloys follow Slater-Pauling curve or not so I need </div> <div> </div> <div>1-Total magnetic moment Mt</div> <div>2- total valence charge Zt</div> <div>3- use Mt= Zt-24 for full Heusler alloys</div> <div> </div> <div>My question is: we get the magnetic moment in case.scfm </div> <div> </div> <div>i-Which file of Wien has the Zt?</div> <div>ii- How can I calculate Zt if It can not be read by Wien.</div> <div> </div> <div>Thank you for your help <BR></div> <div><BR><B><I>Alessandro Mirone <mirone@esrf.fr></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">I try to answer myself :<BR>is it because the output of lapw0 is conjugated ?<BR><BR>DO j=1,nkk<BR>WRITE(itapn,2071) (kzz(jx,j),jx=1,3),
CONJG(cvalue(j))<BR>ENDDO<BR><BR>this would explain also why in setwar taup is conjugated too.<BR>This makes things coherent althought it is not yet clear to me why potk<BR>in lapw1 is the conjugated of potk in lapw0, may be historical reasons.<BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p> 
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