<DIV><FONT size=3>Dear Dr. Stefaan:</FONT></DIV>
<DIV><FONT size=3> Before my new problems, I didn't agree with one of your point in last email about the free Tb atom, you said:</FONT></DIV>
<DIV><FONT size=3> <FONT color=#cc00ff>free Tb atom f^9s^2 ,t</FONT></FONT><FONT color=#cc00ff size=3>he free atom has (7-2)+(+3+2)=10 mu_B for f-electrons only, and an extra 1 mu_B by the d-electron (ferromagnetic intra-atomic 5d-4f coupling)</FONT></DIV>
<DIV><FONT color=#cc00ff size=3> <FONT color=#ff0066><STRONG>Where is the "extra 1 mu_B by the d-electron" come from in free Tb atom ? I think this ferromagnetic intra-atomic 5d-4f coupling only exist in solid such as the compound of Tb, not in free Tb atom. If I am wrong, please correct me, thank you.</STRONG></FONT></FONT></DIV>
<DIV><STRONG><FONT color=#ff0066 size=3></FONT></STRONG> </DIV>
<DIV><FONT size=3> I changed the case.dmatdn file according to you suggestions, but the new problems came up£º</FONT></DIV>
<DIV><FONT size=3> The case.dmatdn files:</FONT></DIV>
<DIV><FONT size=3></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 <FONT color=#0000ff>0.19503738E-02</FONT> 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> <FONT color=#0000ff> 0.98011221E+00</FONT> -0.34481168E-36</FONT></DIV>
<DIV><FONT size=2>*************************************************</FONT></DIV>
<P><FONT size=2></FONT> </P>
<P><FONT size=2> Then I run <FONT color=#0000ff>x orb -up, x orb -dn</FONT> to create orbital potentials consistent with these newly made dmat files. And I checked, case.outputorbup/dn, case.scforbup/dn, case.vorbup/dn were updated.</FONT></P>
<P><FONT size=2> Then I run <FONT color=#3300ff>runsp -ec 0.0001 -cc 0.0001 -so -orbc -i 1000, </FONT><FONT color=#000000>I got the result as follows ( after converged):</FONT></FONT></P>
<P><FONT size=2> :ENE -46880.361564 Ry ( which is smaller than -46876.474444 Ry last time)</FONT></P>
<P><FONT size=2> :MMTOT 13.42104 uB</FONT></P>
<P><FONT size=2> :MMI001 6.224732 uB</FONT></P>
<P><FONT size=2> :MMINT 0.92641 uB</FONT></P>
<P><FONT size=2> :ORB 0.00439 uB </FONT></P>
<P><FONT size=2> </FONT></P>
<P><FONT size=2> </FONT><FONT color=#ff0066 size=3><STRONG> <1>Since the total energy is smaller than last time, so can we say placing the f_dn electron on m=3 is reasonable (or is the right ground state) ?</STRONG></FONT></P>
<P><FONT color=#ff0066 size=3><STRONG> <2>I have no idea why :ORB was still the same as last time ?</STRONG></FONT></P>
<P><STRONG><FONT color=#ff0066 size=3></FONT></STRONG> </P>
<P><STRONG><FONT color=#ff0066 size=3></FONT></STRONG> </P>
<P><FONT color=#ff0066 size=3><STRONG> </STRONG><FONT color=#000000>Next, I changed the mixing value in case.inm from 0.05 to 0.01, and run <FONT color=#0000ff>runsp -ec 0.0001 -cc 0.0001 -so -orb -i 1000,</FONT></FONT></FONT></P>
<P><FONT color=#0000ff size=3><FONT color=#000000>when I was about to keep my fingers crossed<IMG src="http://mail.cstnet.cn/funcs/images/smile01.gif">,</FONT> but bang, scf stoped with information like:</FONT></P>
<P><FONT color=#0000ff size=3> LAPW0 END</FONT></P>
<P><FONT color=#0000ff size=3> ORB END</FONT></P>
<P><FONT color=#0000ff size=3> > stop error</FONT></P>
<P><STRONG><FONT color=#ff0066 size=3> <FONT color=#000000>I checked the error files, it showed that "Error in Vorb" in orb.error file.</FONT></FONT></STRONG></P>
<P><STRONG><FONT size=3> Then run x dstart -up and x dstart -dn, but still the same error.</FONT></STRONG></P>
<P><STRONG><FONT size=3></FONT></STRONG> </P>
<P><STRONG><FONT size=3> Dr. Stefaan, please tell me what is my problems and what should I do ? </FONT></STRONG></P>
<P><FONT size=2></FONT> </P>
<P><FONT color=#3300ff size=3> </FONT></P>
<DIV><FONT size=3> Looking forward to your reply. </FONT></DIV>
<DIV><FONT size=3> Cheers.</FONT></DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV><FONT size=3>Yours sincerely:</FONT></DIV>
<DIV><FONT size=3>Hui Wang</FONT><BR></DIV> <br><!-- urlfiles --><br><br><!-- footer --><br>