[Wien] orbital pot (DFT+U)

[tran at theochem.tuwien.ac.at]

Hi,

Do you have also a proper case.indm(c) for lapwdm? Are you sure that the
orb and lapwdm packages were executed (check :log or case.dayfile)?
The best is maybe that you attach case.scf such that we can see what's
going on.

F. Tran

On Sun, 29 Nov 2015, Jihoon Park wrote:

> Dear Dr. Tran,
> 
> I have adapted natorb, iatom, etc. to all of my calculations as already given in my previous e-mail as an example.
> Since I tried to look the difference of energies between small U and large U, the U values varied from 0.07 to 0.29 eV.
> 
> 
> All my best,
> Jihoon Park
> 
> On Thu, Nov 26, 2015 at 10:53 AM, <tran at theochem.tuwien.ac.at> wrote:
>       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
> 
>
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> 
> 
> 
> 
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