[Wien] [SPAM?] Problems of HCP Tb (The third time)

Hui Wang hwang at imr.ac.cn
Mon Feb 1 12:49:48 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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