[Wien] Problems of HCP Tb (The fifth time)

[Hui Wang]

Dear Dr. Stefaan:
    Before my new problems, I didn't agree with one of your point in last email about the free Tb atom, you said:
    free Tb atom f^9s^2 ,the 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)
    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.
 
    I changed the case.dmatdn file according to you suggestions, but the new problems came up：
    The case.dmatdn files:
 
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    0.19503738E-02  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
  0.98011221E+00 -0.34481168E-36
*************************************************
 
    Then I run x orb -up, x orb -dn 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.
    Then I run runsp -ec 0.0001 -cc 0.0001 -so -orbc -i 1000, I got the result as follows ( after converged):
     :ENE   -46880.361564 Ry  ( which is smaller than -46876.474444 Ry last time)
     :MMTOT  13.42104     uB
     :MMI001  6.224732    uB
     :MMINT   0.92641     uB
     :ORB     0.00439     uB  
    
     <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) ?
    <2>I have no idea why :ORB was still the same as last time ?
 
 
    Next, I changed the mixing value in case.inm from 0.05 to 0.01, and run runsp -ec 0.0001 -cc 0.0001 -so -orb -i 1000,
when I was about to keep my fingers crossed, but bang, scf stoped with information like:
     LAPW0 END
     ORB   END
     >   stop error
    I checked the error files, it showed that "Error in Vorb" in orb.error file.
    Then run x dstart -up and x dstart -dn, but still the same error.
 
    Dr. Stefaan, please tell me what is my problems and what should I do ? 
 
    
     Looking forward to your reply. 
     Cheers.
 
Yours sincerely:
Hui Wang
 

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