<DIV>
<DIV><FONT color=#000000 size=4>Dear Dr.Stefaan:</FONT></DIV>
<DIV><FONT color=#000000 size=4> First,thank you so much for your kindly reply, after reading some mailing list I think I made some mistake during the calculation. After updating some parameters, my computaional detail are as follows(the same as last time are omited:</FONT></DIV>
<DIV><FONT size=4></FONT> </DIV>
<DIV><FONT color=#000000 size=5>order: GGA==>>GGA+SO==>>GGA+SO+U</FONT></DIV>
<DIV>
<DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV><FONT size=3> After a regular GGA+SO scf, commamd line: <FONT color=#0000ff><STRONG>runsp -ec 0.0001 -cc 0.0001 -so -i 1000</STRONG></FONT>
<DIV><FONT color=#ff00ff size=3><FONT color=#000000> then i got some results as follows:</FONT></FONT></DIV>
<DIV><FONT color=#ff00ff size=3><FONT color=#000000> :ENE: -46876.608343 Ry</FONT></FONT></DIV>
<DIV><FONT color=#ff00ff size=3><FONT color=#000000> :MMTOT: 11.92563 uB</FONT></FONT></DIV>
<DIV><FONT size=3> :MMI001: 5.81891 uB</FONT></DIV>
<DIV><FONT size=3> :MMINT: 0.28781 uB</FONT></DIV></FONT></DIV></DIV></DIV>
<DIV><FONT size=3> <FONT color=#ff0000> <STRONG></STRONG></FONT></FONT></DIV>
<DIV><STRONG><FONT color=#ff0000 size=3> <FONT color=#0000ff>I changed the case.indmc with '1 3' and x lapwdm -c -so -up, and I got the following result:</FONT></FONT></STRONG></DIV>
<DIV><STRONG><FONT color=#0000ff size=3></FONT></STRONG> </DIV>
<DIV><FONT color=#000000 size=3>case.scfdmup</FONT></DIV>
<DIV>
<DIV><FONT size=3>*************************************************************</FONT></DIV></DIV>
<DIV><FONT color=#ff0000><FONT color=#000000 size=2>Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000<BR> Calculation of <X>, X=c*Xr(r)*Xls(l,s)<BR> Xr(r) = I<BR> Xls(l,s) = L(dzeta)<BR> c= 1.00000<BR> atom L up dn total<BR>:XOP 1 3 0.00332 1.25294 1.25626</FONT></FONT></DIV><FONT color=#ff0000><FONT color=#000000 size=2>
<DIV><FONT size=3>*************************************************************</FONT></DIV>
<DIV><BR> This is the orbital moment with SO only, and it is 1.25294 uB, direction is down.</DIV>
<DIV></FONT></FONT> </DIV>
<DIV><FONT color=#ff0000><FONT color=#000000 size=2> <FONT color=#ff0066 size=3><STRONG>Here, I am confused: </STRONG></FONT></FONT></FONT></DIV>
<DIV><FONT color=#ff0000><FONT color=#000000><STRONG><FONT color=#ff0066 size=3> <1> The orbital moment is still too small, it should be around 5 uB. I don't know why ?</FONT></STRONG></FONT></FONT></DIV>
<DIV><FONT color=#ff0000><FONT color=#000000><STRONG><FONT color=#ff0066 size=3> <2> In case.inst, the initial spin is up, I think the orbital moment should be in the same</FONT></STRONG></FONT></FONT></DIV>
<DIV><FONT color=#ff0000><FONT color=#000000><STRONG><FONT color=#ff0066 size=3> direction as spin. Or </FONT></STRONG></FONT></FONT><FONT color=#ff0000><FONT color=#000000><STRONG><FONT color=#ff0066 size=3>how can the total moment be around 10 uB ??</FONT></STRONG></DIV></FONT></FONT>
<DIV><STRONG><FONT color=#ff0000 size=3></FONT></STRONG> </DIV>
<DIV><STRONG><FONT color=#ff0000 size=3></FONT></STRONG> </DIV>
<DIV><FONT size=3> <STRONG><FONT color=#ff00ff>(3)</FONT></STRONG>based on the GGA+SO scf, then i added the U parameter.</FONT></DIV>
<DIV><FONT size=3> case.inorb and case.indm were prepared as follows:</FONT></DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV><FONT size=3>
<DIV><FONT color=#0000ff size=2><STRONG>case.indm</STRONG></FONT></DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2>-9. Emin cutoff energy<BR> 1 number of atoms for which density matrix is calculated<BR> 1 1 3 index of 1st atom, number of L's, L1<BR> 0 0 r-index, (l,s)index</FONT></DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT color=#0000ff size=2><STRONG>case.inorb </STRONG></FONT></DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2> 1 1 0 nmod, natorb, ipr<BR>PRATT 1.0 BROYD/PRATT, mixing<BR> 1 1 3 iatom nlorb, lorb<BR> 1 nsic 0..AFM, 1..SIC, 2..HFM<BR> <FONT color=#ff00ff>0.50 0.00</FONT> U J (Ry) Note: we recommend to use U_eff = U-J and J=0</FONT></DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV></FONT></DIV>
<DIV><FONT size=3> run a regular GGA+SO scf, commamd line: <FONT color=#0000ff><STRONG>runsp -ec 0.0001 -cc 0.0001 -so -orb -i 1000</STRONG></FONT>
<DIV><FONT color=#ff00ff size=3><FONT color=#000000> then i got some results as follows:</FONT></FONT></DIV>
<DIV><FONT color=#ff00ff size=3><FONT color=#000000> :ENE: -46876.47444 Ry</FONT></FONT></DIV>
<DIV><FONT color=#ff00ff size=3><FONT color=#000000> :MMTOT: 13.45593 uB</FONT></FONT></DIV>
<DIV><FONT size=3> :MMI001: 6.25394 uB</FONT></DIV>
<DIV><FONT size=3> :MMINT: 0.94806 uB</FONT></DIV>
<DIV> <FONT color=#ff0000><STRONG>:ORB001: 0.00439 uB </STRONG></FONT></DIV>
<DIV><STRONG><FONT color=#ff0000></FONT></STRONG> </DIV>
<DIV><STRONG><FONT color=#ff0000> </FONT><FONT color=#ff0066>After the three steps above, I found orbital moment in case.scf which is 0.00439 uB. comparing with the " 1.25294 uB" generated last step, why it's so small after plus U( Ueff = 0.5 Ry) ??</FONT></STRONG></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> Then, I changed the last line of case.indmc from '0 0' to '1 3' after convergence, </DIV>
<DIV><FONT color=#000000><FONT color=#0000ff size=2><STRONG>case.indmc</STRONG></FONT></DIV>
<DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2>-9. Emin cutoff energy<BR> 1 number of atoms for which density matrix is calculated<BR> 1 1 3 index of 1st atom, number of L's, L1<BR> <FONT color=#ff0066>1 3</FONT> r-index, (l,s)index</FONT></DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV></FONT></DIV>
<DIV><FONT color=#000000> then I run <FONT color=#0000ff><STRONG>'x lapwdm -c -so -up'</STRONG></FONT>, and I find the orbital moment in case.scfdmup is as follows:</FONT></DIV>
<DIV> </DIV>
<DIV><STRONG><FONT color=#0000ff size=2>case.scfdmup</FONT></STRONG></DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2> Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000<BR> Calculation of <X>, X=c*Xr(r)*Xls(l,s)<BR> Xr(r) = I<BR> Xls(l,s) = L(dzeta)<BR> c= 1.00000<BR> atom L up dn total<BR>:XOP 1 3 -0.00187 0.00626 0.00439<BR>*************************************************************</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2> </FONT><FONT color=#ff0033 size=4><STRONG> Orbital moment is 0.00439 uB, I was completely confused ??????</STRONG></FONT></DIV>
<DIV><STRONG><FONT color=#ff0033 size=4></FONT></STRONG> </DIV>
<DIV><FONT color=#ff0033 size=4><STRONG></STRONG></FONT> </DIV>
<DIV><FONT color=#ff0033 size=4><STRONG> </STRONG><FONT color=#000000 size=3>The following files are the dmatup/dmatdn files: ( I didn't get it)</FONT></FONT></DIV>
<DIV> </DIV>
<DIV>case.dmatup</DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2> 1 atom density matrix<BR> 3 0.000000 0.000000 -0.001873 L, Lx,Ly,Lz in global orthogonal system<BR> 0.99122776E+00 -0.11754944E-36 0.15671123E-12 -0.12705494E-20<BR> -0.33034285E-19 0.84703295E-21 0.12447650E-12 0.13764285E-20<BR> -0.29646153E-19 0.00000000E+00 -0.58634492E-12 0.84703295E-21<BR> -0.51769973E-03 0.19058241E-20<BR> 0.15671123E-12 0.12705494E-20 0.98989657E+00 0.42317797E-36<BR> -0.16740146E-12 -0.16940659E-20 -0.72844833E-19 0.00000000E+00<BR> 0.78433837E-12 0.42351647E-21 -0.12705494E-19 0.00000000E+00<BR> 0.51044993E-12 -0.25410988E-20<BR> -0.33034285E-19 -0.84703295E-21 -0.16740146E-12 0.16940659E-20<BR> 0.98949500E+00 0.56423729E-36 -0.11551635E-13 0.21175824E-21<BR> 0.51669010E-19 0.33881318E-20 -0.97451913E-12 -0.21175824E-20<BR> -0.38963516E-19 -0.33881318E-20<BR> 0.12447650E-12 -0.13764285E-20 -0.72844833E-19 0.00000000E+00<BR> -0.11551635E-13 -0.21175824E-21 0.98721653E+00 -0.29779190E-36<BR> 0.68056484E-14 0.21175824E-21 -0.78668185E-19 0.33881318E-20<BR> -0.10434050E-12 0.21175824E-21<BR> -0.29646153E-19 0.00000000E+00 0.78433837E-12 -0.42351647E-21<BR> 0.51669010E-19 -0.33881318E-20 0.68056484E-14 -0.21175824E-21<BR> 0.98801066E+00 0.31346516E-36 0.18533121E-12 -0.42351647E-21<BR> -0.39069395E-19 0.16940659E-20<BR> -0.58634492E-12 -0.84703295E-21 -0.12705494E-19 0.00000000E+00<BR> -0.97451913E-12 0.21175824E-20 -0.78668185E-19 -0.33881318E-20<BR> 0.18533121E-12 0.42351647E-21 0.98954264E+00 -0.20375235E-36<BR> -0.15970123E-12 -0.21175824E-21<BR> -0.51769973E-03 -0.19058241E-20 0.51044993E-12 0.25410988E-20<BR> -0.38963516E-19 0.33881318E-20 -0.10434050E-12 -0.21175824E-21<BR> -0.39069395E-19 -0.16940659E-20 -0.15970123E-12 0.21175824E-21<BR> 0.99133429E+00 0.10971281E-36</FONT><BR><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>case.dmatdn</FONT></DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV> <FONT size=2> 1 atom density matrix<BR> 3 0.000000 0.000000 0.006263 L, Lx,Ly,Lz in global orthogonal system<BR> 0.76999012E-03 0.14497764E-36 -0.82982858E-13 0.44998625E-21<BR> -0.72844833E-19 0.35998900E-20 -0.86064816E-13 -0.16940659E-20<BR> -0.30969642E-19 -0.50821977E-20 0.19253073E-11 0.19905274E-19<BR> -0.23424275E-03 -0.13552527E-19<BR> -0.82982858E-13 -0.44998625E-21 0.16025310E-02 0.38399482E-36<BR> 0.21974289E-12 0.84703295E-21 0.18973538E-18 0.00000000E+00<BR> 0.48535084E-12 -0.16940659E-20 -0.27952087E-19 -0.25410988E-20<BR> -0.18984536E-11 -0.15246593E-19<BR> -0.72844833E-19 -0.35998900E-20 0.21974289E-12 -0.84703295E-21<BR> 0.13365436E-02 -0.13322269E-36 0.21297389E-12 0.14823077E-20<BR> -0.75385932E-19 0.33881318E-20 -0.17868594E-12 0.78085850E-21<BR> -0.32187252E-19 -0.16940659E-20<BR> -0.86064816E-13 0.16940659E-20 0.18973538E-18 0.00000000E+00<BR> 0.21297389E-12 -0.14823077E-20 0.98011221E+00 0.51721751E-36<BR> -0.20662598E-12 0.00000000E+00 0.19989978E-18 0.13552527E-19<BR> 0.23065083E-13 -0.16940659E-20<BR> -0.30969642E-19 0.50821977E-20 0.48535084E-12 0.16940659E-20<BR> -0.75385932E-19 -0.33881318E-20 -0.20662598E-12 0.00000000E+00<BR> 0.20209675E-02 -0.76798964E-36 -0.22783686E-12 -0.15881868E-20<BR> -0.92008954E-19 -0.16940659E-20<BR> 0.19253073E-11 -0.19905274E-19 -0.27952087E-19 0.25410988E-20<BR> -0.17868594E-12 -0.78085850E-21 0.19989978E-18 -0.13552527E-19<BR> -0.22783686E-12 0.15881868E-20 0.26211585E-02 -0.65827684E-36<BR> -0.67107735E-13 0.21175824E-20<BR> -0.23424275E-03 0.13552527E-19 -0.18984536E-11 0.15246593E-19<BR> -0.32187252E-19 0.16940659E-20 0.23065083E-13 0.16940659E-20<BR> -0.92008954E-19 0.16940659E-20 -0.67107735E-13 -0.21175824E-20<BR> 0.19503738E-02 -0.34481168E-36</FONT></DIV>
<DIV><FONT size=2>*************************************************************</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><STRONG><FONT color=#ff0066> Dr. Stefaan, above are the dmatup/dn files of this case. Accutually, I don't get this dmatup/dn files. </FONT></STRONG></DIV>
<DIV><STRONG><FONT color=#ff0066> <1>Please tell me what these numbers mean? </FONT></STRONG></DIV>
<DIV><STRONG><FONT color=#ff0066> <2>And how can I write an occupation in the dmat files that gives the occupation I want ? </FONT></STRONG></DIV>
<DIV><STRONG><FONT color=#ff0066> <3>After that, what should I do next to get an correct total magnetic moment?</FONT></STRONG></DIV>
<DIV><STRONG><FONT color=#ff0066></FONT></STRONG> </DIV>
<DIV><FONT color=#ff0066><STRONG> </STRONG></FONT><FONT color=#000000>Aagin, thank you so much for your kindly and detailed reply, Dr.Stefaan, I am looking forward to your coming enlightenment.<IMG src="http://mail.cstnet.cn/funcs/images/smile01.gif"></FONT></DIV>
<DIV><FONT color=#000000> Cheers.</FONT></DIV>
<DIV><FONT color=#000000></FONT> </DIV>
<DIV><FONT color=#000000>Yours sincerely:</FONT></DIV>
<DIV><FONT color=#000000>Hui Wang</FONT></DIV></FONT></DIV></DIV><BR><!-- urlfiles --><BR>
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