[Wien] orbital pot (DFT+U)

Jihoon Park maximumenergyproduct at gmail.com
Thu Nov 26 16:37:39 CET 2015


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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