[Wien] orbital pot (DFT+U)

[tran at theochem.tuwien.ac.at]

Did you adapt natorb, iatom, etc. to your particular case?
Also, 0.07 Ry is a very small U which is one order of
magnitude smaller than usual values.

F. Tran

On Thu, 26 Nov 2015, Jihoon Park wrote:

> Dear users,
> 
> This is my case.inorb file.
> 
>   1  2  0                             nmod, natorb, ipr
> PRATT  1.0                       BROYD/PRATT, mixing
>   1 1 2                               iatom nlorb, lorb
>   2 1 2                               iatom nlorb, lorb
>   1                                    nsic 0..AMF, 1..SIC, 2..HFM
>    0.07 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
>    0.07 0.00        U J
> 
> If there is any problem, please give me some advice.
> And if my case.inorb is correct, I think the step-by-step procedure for this
> calculation is wrong. 
> Please give me any possible reasons for the same calculated total energies
> for different U values. 
> 
> 
> All my best,
> Jihoon Park
> 
> On Thu, Nov 26, 2015 at 9:37 AM, Jihoon Park
> <maximumenergyproduct at gmail.com> wrote:
>       Yes, I used it.
>
>       On Wed, Nov 25, 2015 at 1:15 PM, <tran at theochem.tuwien.ac.at>
>       wrote:
>             Did you use run calculation with the -orb flag:
>             runsp_lapw -orb
>
>             On Wed, 25 Nov 2015, Jihoon Park wrote:
>
>                   Dear users,
>
>                   I have tried to add GGA+U with different
>                   U values, but always get the same total
>                   energies.
>                   The steps that I did are as follows:
>                   1. Do spin-polarized calculation.
>                   2. setup spin-orbit coupling and orbital
>                   pot (DFT+U) together.
>                   3. Run
>
>                   This procedure is very simple and
>                   straightforward, but I don't know why
>                   there is no difference for different U
>                   values.
>                   Would you please let me know what
>                   mistakes I have been making?
> 
>
>                   All my best,
>                   Jihoon Park
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> 
> 
> 
>