<DIV><FONT size=3>Dear wien users:</FONT></DIV>
<DIV><FONT size=3> First, thank you so much for Stefaan's detailed reply, I really appreciate.<IMG src="http://mail.cstnet.cn/funcs/images/smile01.gif"> After adopting Stefaan's suggestions, my problems are as follows:</FONT></DIV>
<DIV><FONT size=3> <FONT color=#0066ff>case.struct, case.in1, case.in2, case.inm</FONT> are the same as last time.</FONT></DIV>
<DIV><FONT size=3> The reason I use <FONT color=#0000ff><STRONG>kpoints = 1000</STRONG></FONT> is because I refered to S. Cottenier's book ---Density Functional Theory and the Family of (L)APW-methods: a step-by-step introduction, it uses <FONT color=#009933>kpoints = 912 </FONT><FONT color=#000000>for hcp-Cd (its lattice constant(bohr) is 5.630252 5.630252 10.617619 90.000000 90.000000120.000000). The primitive cell volume of HCP Tb is a little bigger than HCP Cd, so I think using kpoints = 1000 is reasonable. I also use kpoints = 4000 for HCP Tb, the total energy only changed <FONT color=#0000ff><STRONG>0.4 mRy</STRONG></FONT>, so kpoints = 1000 is enough.</FONT></FONT></DIV>
<DIV><FONT size=3> According to Stefaan's suggestions, I recalculate HCP Tb. ( Userguide says first use +SO, then use +U in page 85 of 2009's userguide.)</FONT></DIV>
<DIV> </DIV>
<DIV><STRONG><FONT color=#ff00ff size=5>order: GGA==>>GGA+SO==>>GGA+SO+U</FONT></STRONG></DIV>
<DIV><STRONG><FONT color=#ff00ff size=5></FONT></STRONG> </DIV>
<DIV><FONT color=#ff00ff size=3><STRONG> </STRONG><FONT color=#000000><STRONG><FONT color=#ff00ff>(1)</FONT></STRONG>run a regular GGA scf, commamd line: </FONT><FONT color=#0000ff><STRONG>runsp -ec 0.0001 -cc 0.0001 -i 1000</STRONG></FONT></FONT></DIV>
<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: -46876.362493 Ry</FONT></FONT></DIV>
<DIV><FONT color=#ff00ff size=3><FONT color=#000000> :MMTOT: 12.01107 uB</FONT></FONT></DIV>
<DIV><FONT size=3> :MMI001: 5.86470 uB</FONT></DIV>
<DIV><FONT size=3> :MMINT: 0.28167 uB</FONT></DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV><FONT color=#ff00ff size=3><STRONG> </STRONG><FONT color=#000000><STRONG><FONT color=#ff00ff>(2)</FONT></STRONG>based on the GGA scf, i added the spin-orbit coupling.</FONT></FONT></DIV>
<DIV><FONT size=3> case.indmc, case.inso and case.inorb were prepared as follows:</FONT></DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV>
<DIV><FONT color=#0000ff size=2><STRONG>case.indmc</STRONG></FONT></DIV>
<DIV><FONT size=3>*************************************************************</FONT></DIV>
<DIV>-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</DIV>
<DIV><FONT size=3>*************************************************************</FONT></DIV>
<DIV><FONT size=3><FONT color=#0000ff><STRONG><FONT size=2>case.inorb</FONT> </STRONG></FONT></FONT></DIV>
<DIV><FONT size=3>*************************************************************</FONT></DIV>
<DIV> 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</DIV>
<DIV><FONT size=3>*************************************************************</FONT></DIV>
<DIV><FONT size=2><STRONG><FONT color=#0000ff>case.inso</FONT></STRONG></FONT></DIV>
<DIV>
<DIV><FONT size=3>*************************************************************</FONT></DIV>
<DIV>WFFIL<BR> 4 1 0 llmax,ipr,kpot<BR> -9.0000 2.0000 emin,emax (output energy window)<BR> 0. 0. 1. direction of magnetization (lattice vectors)<BR> 1 number of atoms for which RLO is added<BR> 1 -1.7 0.01 atom number,e-lo,de (case.in1), repeat NX times<BR> 0 0 0 0 0 number of atoms for which SO is switch off; atoms</DIV>
<DIV><FONT size=3>*************************************************************</FONT></DIV>
<DIV><FONT size=3></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 -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>I added spin orbit coupling, but there is no :ORB information, i don't why ?</STRONG></FONT></FONT></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 ( I don't know why it is so small ?)</STRONG></FONT></DIV>
<DIV><STRONG><FONT color=#ff0000></FONT></STRONG> </DIV>
<DIV><FONT color=#ff0000><STRONG> </STRONG></FONT><FONT color=#000000>After the three steps above, and also according to Stefaan's suggestions ,I changed the last line of case.indmc from '0 0' to '1 3' after convergence, </FONT></DIV>
<DIV> </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 size=3>The orbital moment is <STRONG><FONT color=#cc00cc>only 0.00439</FONT></STRONG>, I was abosolutely confused.</FONT></DIV>
<DIV><FONT size=2> </FONT><FONT size=3> In a word, although I adopt Stefaan's suggestion, and maybe I took it in the wrong way or I didn't understand Stefaan's suggestion well, the calculated total magnetic moment of single Tb atom is still too small, comparing with the experimental magnetic moment 10 uB. </FONT> </DIV>
<DIV> </DIV>
<DIV><FONT size=2> </FONT><FONT color=#ff0000 size=5><STRONG> So my questions are as follows:</STRONG></FONT></DIV>
<DIV><FONT color=#ff0000 size=5><STRONG> </STRONG><FONT color=#000000 size=4>(1)What's my problem? I have been puzzled by this for almost a month, this question is the most important one. <FONT color=#cc0099><STRONG>If your time permiting, can anyone give me a <FONT color=#0000ff>detailed reply(step by step will be greatly appreciated)</FONT> about how to correctly calculate the total magnetic moment of single Tb atom ?</STRONG></FONT> </FONT></FONT></DIV>
<DIV><FONT size=4> </FONT><FONT size=3>(2)Is there any diffenece about the priority order of +SO and +U ? ( userguide page 85 says: first +SO,then +U) Some systems don't have spin-orbit coupling.</FONT></DIV>
<DIV> (3)What the difference between case.indm and case.indmc ? In my case, the content of them are exactly same, just the name is different. (I already know case.indmc is for spin orbit coupling, and case.indm is for GGA+U)</DIV>
<DIV> (4)I saw a mailing list which was answered by Stefaan, it said: Convergence with LDA+U might be problematic, that often happens.Converge with LDA first, then save_lapw. Now converge with -orbc, then save_lapw. Finally do unconstrained LDA+U (-orb). If it doesn't work even that way, then consider to crank up the U slowly (first 0.1,converge, save, then 0.2, etc.)</DIV>
<DIV>My question is : when should use -orbc, and when to use -orb ? In my case, I just use -orb.</DIV>
<DIV> (5)Stefaan told me that: you have to change the last line to '1 3' after convergence, and run 'x lapwdm -c -so -up' to find the orbital moment in case.scfdmup. <FONT color=#ff0066>My question is when to change '0 0' to '1 3' in case.indmc ? </FONT></DIV>
<DIV><FONT color=#ff0066> <FONT color=#000000>(6)Do you think it is very important to use Hybrid Functionals in HCP Tb system ?</FONT></FONT></DIV><FONT color=#ff0066><FONT color=#000000></FONT></FONT></FONT></DIV>
<P><FONT size=3><FONT color=#ff0066></FONT></FONT> </P>
<P><FONT size=3><FONT color=#ff0066><FONT color=#000000> I am so sorry to bring you to so much trouble, but I really need your help to deal with HCP Tb which puzzled me for almost a month. Your kindly help will be greatly appreciated.<IMG src="http://mail.cstnet.cn/funcs/images/smile01.gif"></FONT></FONT></FONT></P>
<P><FONT size=3> Anyway, thanks a lot for the suggestion of Stefaan, really.</FONT></P>
<P><FONT size=3><FONT color=#ff0066><FONT color=#000000> I am looking forward to your reply.</FONT></FONT></FONT></P>
<P><FONT size=3><FONT color=#ff0066><FONT color=#000000> Cheers.</FONT></FONT></FONT></P>
<P><FONT size=3><FONT color=#ff0066><FONT color=#000000></FONT></FONT></FONT> </P>
<P><FONT size=3><FONT color=#ff0066><FONT color=#000000>Yours sincerely</FONT></FONT></FONT></P>
<P><FONT size=3><FONT color=#ff0066><FONT color=#000000>Hui Wang</FONT></P>
<DIV><BR></DIV></FONT>
<DIV> </FONT></DIV><br><!-- sign --><br>=========================================================<br>Magnetism and Magnetic Materials Division<br>Shenyang Materials Science National Laboratory<br>Institute of Metal Research<br>Chinese Academy of Sciences<br>72 Wenhua Road, Shenyang 110016, P. R. China<br>Tel: +86-24-83978845<br>PHD: Wanghui<br>Email: hwang@imr.ac.cn <br>========================================================= <br><!-- urlfiles --><br><br><!-- footer --><br>