[Pw_forum] "DFT+U"

[francesca costanzo]

Thank you for your suggestions.
Francesca



On 24 April 2014 15:22, Matteo Cococcioni <matteo at umn.edu> wrote:

> Dear Francesca,
>
> there are also some tutorials on the topics linked in the webpage of QE.
> Probably it's worth you give them a look and try to run them in order to
> get familiar with the input (and with the output).
>
> best,
>
> Matteo
>
>
>
>
> On Thu, Apr 24, 2014 at 2:11 PM, francesca costanzo <f.costanzo at unibo.it>wrote:
>
>>
>> Dear all,
>> I have a question concerning DFT+U approach in PW,
>> according to the linear response theory (Ref. PRB, 67, 153106, 2003).
>> I would like to set in my input for the b-NiOOH structure,
>> the value of U-J effective of 5.5 for Ni.
>>
>> If I understand well, I should set in the
>> &system section
>> the lda_plus_u = .true.,
>>  U_projection_type = 'atomic',
>>
>> and how I can set U-J effective=5.5 eV?
>>
>> I got confused from all the keywords in the input file descriptions.
>>
>> thank you in advance for your help.
>>
>>                                          Francesca
>>
>> ---------------------------------------------------------------------------------
>> Francesca Costanzo, Ph.D
>> Faculty of Science,
>> Leiden Institute of Chemistry,
>> Theoretical Chemistry
>> Gorlaeus Laboratories
>> Einsteinweg 55
>> 2333 CC Leiden
>>
>> ---------------------------------------------------------------------------------
>>
>>
>>
>>
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>
>
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