[Wien] orbital pot (DFT+U)

[Jihoon Park]

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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