[Wien] LDA+U

[Jailton Almeida]

Dear Prof. Blaha,

Thanks for your answer!
I got the new script and I commented such if statement.  In fact, it seems to
work
but I have checked the output files and the .outputU is missed.  So, what to do?

Best regards,

Jailton




>
> a) Are you sure your version of WIEN2k_03 is a current one ? Eventually
>    update the scripts in "SRC"
> b) I think to remember that we had this problem on the mailinglist before.
>    On some particular computer (SGI ?) it did not understand the statement
>           if ( "$so" == "-so" && -s $file.dmatud ) then
>    Try to comment this if statement in runsp_lapw
>
> >   1  1  0                     nmod, natorb, ipr
> > BROYD 0.40                    BROYD/PRATT, mixing
> >   1 1 2                          iatom nlorb, lorb
> >   0                              nsic 0..AFM, 1..SIC, 2..HFM
> >    0.590 0.07                    U J (Ry)
>
> Never use BROYD anymore in case.inorb. We are mixing the density matrices
> in mixer. Instead use:
>
> PRATT  1.0                    BROYD/PRATT, mixing
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
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*   Jailton Almeida                   *                                      *
*   Condensed Matter Theory Group     *           Phone: +46(0)18-471 35 32  *
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