[Wien] (no subject)

[Laurence Marks]

It is hard to be certain from what you sent. If the scf ran without
error, then there are probably no errors in your formats (which have
extra carriage returns from pasting into an email I suspect). Check
your case.scforbup (and scforbdn) as well as case.outputorbup (and
dn), as well as the top of case.scf1up/dn.

Probably your system is going to have no nett spin, and if you started
with all the spins the same it is going to take some time to converge.
To check this use " grep -e :MMT *scf". If this is the case, just run
it for more iterations from where you currently are (use -NI). I
assume that you are using the default GREED of 0.2 and have not
changed this and are using using the other default mixing parameters.

2011/3/13 Javad Baedi <j_baedi at yahoo.com>:
> Dear Professor Blaha   and Others
>
> Hi
>
> I have searched the user guide, but I could not solve my problem that way.
>
> I added Hubbard potential to d-orbitals for Ti atoms and Zr atom in the
> BaZr0.09Ti0.91O3 compound, as follow, but it didn’t converge in the SCF
> cycle.( structure file included 10 inequivalent Ti atoms and 1 Zr atom that
> have indexes 12-22) . I run this SCF cycle without Hubbard potential (U)
> with  no problem.
>
>
>
> case.inorb:
>
> 1  11  0                    nmod, natorb, ipr
>
> PRATT  1.0                    BROYD/PRATT, mixing
>
>   12 1 2                          iatom nlorb, lorb
>
>   13 1 2                          iatom nlorb, lorb
>
>   14 1 2                          iatom nlorb, lorb
>
>   15 1 2                          iatom nlorb, lorb
>
>   16 1 2                          iatom nlorb, lorb
>
>   17 1 2                          iatom nlorb, lorb
>
>   18 1 2                          iatom nlorb, lorb
>
>   19 1 2                          iatom nlorb, lorb
>
>   20 1 2                          iatom nlorb, lorb
>
>   21 1 2                          iatom nlorb, lorb
>
>   22 1 2                          iatom nlorb, lorb
>
>   1                              nsic 0..AFM, 1..SIC, 2..HFM
>
>    0.7  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
>
>    0.7  0.00        U J
>
>    0.7  0.00        U J
>
>    0.7  0.00        U J
>
>    0.7  0.00        U J
>
>    0.8  0.00        U J
>
>    0.7  0.00        U J
>
>    0.7  0.00        U J
>
>    0.7  0.00        U J
>
>    0.7  0.00        U J
>
>    0.7  0.00        U J
>
>
>
> case.indmc:
>
> -9.                      Emin cutoff energy
>
>  11                      number of atoms for which density matrix is
> calculated
>
>  12  1  2      index of 1st atom, number of L's, L1
>
>  13  1  2      dtto for 2nd atom, repeat NATOM times
>
>  14  1  2
>
>  15  1  2
>
>  16  1  2
>
>  17  1  2
>
>  18  1  2
>
>  19  1  2
>
>  20  1  2
>
>  21  1  2
>
>  22  1  2
>
>  0 0           r-index, (l,s)index
>
>
>
> Please can help me, if I have errors in the case.inorb or case.indmc.
>
> Sincerely yours.
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.