[Wien] LDA-U error for SrVO3 during orb

[Soumen Bag]

Dear Gavin Abo,


Thanks for your useful comment.
This time  i am getting '*Error in Vorb*' at second iteration. I used
following initializations switch.

 switches for instgen_lapw :: -nm  (i also tried with -up)
 spin polarization              :: y
 antiferromagnetic             :: N


Thanks,




*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Tue, Jun 2, 2015 at 10:15 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  As described in section "4.5.6 Orbital potentials" on page 47 in the
> WIEN2k 14.2 usersguide [
> http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic
> LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb).
>
> It looks like you ran "x orb" instead of "x orb -up" (or "x orb -dn") for
> a spin polarized calculation.
>
>
> On 6/1/2015 9:07 AM, Soumen Bag wrote:
>
> Dear Wien2k experts,
>
> I want to do LDA-U  non magnetic calculation for SrVO3 using *LSDA*
> correlation function. I am getting following error during "*ord*"
> execution.
>
> =====================
> *end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat
> =====================
>
>
> i used following *case.inorb* file
> =================================
>   1  1  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>   2 1 2                          iatom nlorb, lorb
>   0                              nsic 0..AFM, 1..SIC, 2..HFM
>    3.5 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
>  ==================================
>  any help will be appreciated.
>
>  Thanks,
>
>   *Soumen Kumar Bag*
> *Physical Science Dept.*
> *IISC*
>
>
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