[Wien] Mg-inst-file

[w...@ph2.uni-koeln.de]

He/she may like to study a possible AF coupling between
the 2p holes of two N?

 What a nonsense!

 You probably want to dope with Mn, not Mg

 Mg will never be magnetic.

 zhchwsd schrieb:
 Dear,
I want to calculate antiferromagnetic coupling in two Mg-doped GaN. I
 don't know how to design the inst-file of Mg, since Mg has two 3s
 electrons.
   I'll appreciated for receiving this answer!

   Best regards,
   c w zhang





 

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P.Blaha
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 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.atWWW:
 http://info.tuwien.ac.at/theochem/
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[Wien] LDA+U

[w...@ph2.uni-koeln.de]

Is your case.dmatup file void ?
Did you run a complex calculation which needs
case.indmc file?

regards -- H. Wu


 Dear Wien-users,

 I wanted to know if it is possible to apply U in two orbitals of the same
 atom (for example d and f orbitals of the same atom). From the user guide
 and mailing list discussions it seems to be possible. But when I tried to
 do such a calculation I encountered the following problem. I am using
 Wien2k_08.2 version.

 The first scf cycle was OK. In the second cycle it stops at 'orb -up'
 after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open
 file 'case.dmatup' whereas in the case.dmatup the density matrices for
 both d and f orbitals are written. I don't really understand where is the
 problem.

 My input files are given below:

 case.inorb

  1  1  0 nmod, natorb, ipr
 PRATT  1.0   BROYD/PRATT, mixing
   1 2 2 3iatom nlorb, lorb
   1  nsic 0..AFM, 1..SIC, 2..HFM
0.37 0.00U J (Ry)   Note: we recommend to use U_eff =
0.52 0.00U J

 case.indm
 -9.  Emin cutoff energy
  1   number of atoms for which density matrix is
 calculated
  1  2  2  3  index of 1st atom, number of L's, L1
  0 0   r-index, (l,s)index


 Thanks for any help.

 With regards

 Tulika Maitra

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