[Wien] Problem of HCP Tb (the third time)
Hui Wang
hwang at imr.ac.cn
Mon Feb 1 12:45:09 CET 2010
Dear Dr.Stefaan:
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:
order: GGA==>>GGA+SO==>>GGA+SO+U
After a regular GGA+SO scf, commamd line: runsp -ec 0.0001 -cc 0.0001 -so -i 1000
then i got some results as follows:
:ENE: -46876.608343 Ry
:MMTOT: 11.92563 uB
:MMI001: 5.81891 uB
:MMINT: 0.28781 uB
I changed the case.indmc with '1 3' and x lapwdm -c -so -up, and I got the following result:
case.scfdmup
*************************************************************
Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000
Calculation of <X>, X=c*Xr(r)*Xls(l,s)
Xr(r) = I
Xls(l,s) = L(dzeta)
c= 1.00000
atom L up dn total
:XOP 1 3 0.00332 1.25294 1.25626
*************************************************************
This is the orbital moment with SO only, and it is 1.25294 uB, direction is down.
Here, I am confused:
<1> The orbital moment is still too small, it should be around 5 uB. I don't know why ?
<2> In case.inst, the initial spin is up, I think the orbital moment should be in the same
direction as spin. Or how can the total moment be around 10 uB ??
(3)based on the GGA+SO scf, then i added the U parameter.
case.inorb and case.indm were prepared as follows:
case.indm
*************************************************************
-9. Emin cutoff energy
1 number of atoms for which density matrix is calculated
1 1 3 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
*************************************************************
case.inorb
*************************************************************
1 1 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 3 iatom nlorb, lorb
1 nsic 0..AFM, 1..SIC, 2..HFM
0.50 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
*************************************************************
run a regular GGA+SO scf, commamd line: runsp -ec 0.0001 -cc 0.0001 -so -orb -i 1000
then i got some results as follows:
:ENE: -46876.47444 Ry
:MMTOT: 13.45593 uB
:MMI001: 6.25394 uB
:MMINT: 0.94806 uB
:ORB001: 0.00439 uB
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) ??
Then, I changed the last line of case.indmc from '0 0' to '1 3' after convergence,
case.indmc
*************************************************************
-9. Emin cutoff energy
1 number of atoms for which density matrix is calculated
1 1 3 index of 1st atom, number of L's, L1
1 3 r-index, (l,s)index
*************************************************************
then I run 'x lapwdm -c -so -up', and I find the orbital moment in case.scfdmup is as follows:
case.scfdmup
*************************************************************
Spin-polarized + s-o calculation, M|| 0.000 0.000 1.000
Calculation of <X>, X=c*Xr(r)*Xls(l,s)
Xr(r) = I
Xls(l,s) = L(dzeta)
c= 1.00000
atom L up dn total
:XOP 1 3 -0.00187 0.00626 0.00439
*************************************************************
Orbital moment is 0.00439 uB, I was completely confused ??????
The following files are the dmatup/dmatdn files: ( I didn't get it)
case.dmatup
*************************************************************
1 atom density matrix
3 0.000000 0.000000 -0.001873 L, Lx,Ly,Lz in global orthogonal system
0.99122776E+00 -0.11754944E-36 0.15671123E-12 -0.12705494E-20
-0.33034285E-19 0.84703295E-21 0.12447650E-12 0.13764285E-20
-0.29646153E-19 0.00000000E+00 -0.58634492E-12 0.84703295E-21
-0.51769973E-03 0.19058241E-20
0.15671123E-12 0.12705494E-20 0.98989657E+00 0.42317797E-36
-0.16740146E-12 -0.16940659E-20 -0.72844833E-19 0.00000000E+00
0.78433837E-12 0.42351647E-21 -0.12705494E-19 0.00000000E+00
0.51044993E-12 -0.25410988E-20
-0.33034285E-19 -0.84703295E-21 -0.16740146E-12 0.16940659E-20
0.98949500E+00 0.56423729E-36 -0.11551635E-13 0.21175824E-21
0.51669010E-19 0.33881318E-20 -0.97451913E-12 -0.21175824E-20
-0.38963516E-19 -0.33881318E-20
0.12447650E-12 -0.13764285E-20 -0.72844833E-19 0.00000000E+00
-0.11551635E-13 -0.21175824E-21 0.98721653E+00 -0.29779190E-36
0.68056484E-14 0.21175824E-21 -0.78668185E-19 0.33881318E-20
-0.10434050E-12 0.21175824E-21
-0.29646153E-19 0.00000000E+00 0.78433837E-12 -0.42351647E-21
0.51669010E-19 -0.33881318E-20 0.68056484E-14 -0.21175824E-21
0.98801066E+00 0.31346516E-36 0.18533121E-12 -0.42351647E-21
-0.39069395E-19 0.16940659E-20
-0.58634492E-12 -0.84703295E-21 -0.12705494E-19 0.00000000E+00
-0.97451913E-12 0.21175824E-20 -0.78668185E-19 -0.33881318E-20
0.18533121E-12 0.42351647E-21 0.98954264E+00 -0.20375235E-36
-0.15970123E-12 -0.21175824E-21
-0.51769973E-03 -0.19058241E-20 0.51044993E-12 0.25410988E-20
-0.38963516E-19 0.33881318E-20 -0.10434050E-12 -0.21175824E-21
-0.39069395E-19 -0.16940659E-20 -0.15970123E-12 0.21175824E-21
0.99133429E+00 0.10971281E-36
*************************************************************
case.dmatdn
*************************************************************
1 atom density matrix
3 0.000000 0.000000 0.006263 L, Lx,Ly,Lz in global orthogonal system
0.76999012E-03 0.14497764E-36 -0.82982858E-13 0.44998625E-21
-0.72844833E-19 0.35998900E-20 -0.86064816E-13 -0.16940659E-20
-0.30969642E-19 -0.50821977E-20 0.19253073E-11 0.19905274E-19
-0.23424275E-03 -0.13552527E-19
-0.82982858E-13 -0.44998625E-21 0.16025310E-02 0.38399482E-36
0.21974289E-12 0.84703295E-21 0.18973538E-18 0.00000000E+00
0.48535084E-12 -0.16940659E-20 -0.27952087E-19 -0.25410988E-20
-0.18984536E-11 -0.15246593E-19
-0.72844833E-19 -0.35998900E-20 0.21974289E-12 -0.84703295E-21
0.13365436E-02 -0.13322269E-36 0.21297389E-12 0.14823077E-20
-0.75385932E-19 0.33881318E-20 -0.17868594E-12 0.78085850E-21
-0.32187252E-19 -0.16940659E-20
-0.86064816E-13 0.16940659E-20 0.18973538E-18 0.00000000E+00
0.21297389E-12 -0.14823077E-20 0.98011221E+00 0.51721751E-36
-0.20662598E-12 0.00000000E+00 0.19989978E-18 0.13552527E-19
0.23065083E-13 -0.16940659E-20
-0.30969642E-19 0.50821977E-20 0.48535084E-12 0.16940659E-20
-0.75385932E-19 -0.33881318E-20 -0.20662598E-12 0.00000000E+00
0.20209675E-02 -0.76798964E-36 -0.22783686E-12 -0.15881868E-20
-0.92008954E-19 -0.16940659E-20
0.19253073E-11 -0.19905274E-19 -0.27952087E-19 0.25410988E-20
-0.17868594E-12 -0.78085850E-21 0.19989978E-18 -0.13552527E-19
-0.22783686E-12 0.15881868E-20 0.26211585E-02 -0.65827684E-36
-0.67107735E-13 0.21175824E-20
-0.23424275E-03 0.13552527E-19 -0.18984536E-11 0.15246593E-19
-0.32187252E-19 0.16940659E-20 0.23065083E-13 0.16940659E-20
-0.92008954E-19 0.16940659E-20 -0.67107735E-13 -0.21175824E-20
0.19503738E-02 -0.34481168E-36
*************************************************************
Dr. Stefaan, above are the dmatup/dn files of this case. Accutually, I don't get this dmatup/dn files.
<1>Please tell me what these numbers mean?
<2>And how can I write an occupation in the dmat files that gives the occupation I want ?
<3>After that, what should I do next to get an correct total magnetic moment?
Aagin, thank you so much for your kindly and detailed reply, Dr.Stefaan, I am looking forward to your coming enlightenment.
Cheers.
Yours sincerely:
Hui Wang
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