[Wien] orbital pot (DFT+U)

[Jihoon Park]

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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