[Pw_forum] LDA+U problem

[Matteo Cococcioni]

Then I would advice to look inside offset_atom_wfc (as the error message
suggests) and to try to track what went wrong.

On Mon, Oct 6, 2014 at 2:37 PM, Jiajie Zhu <Jiajie.Zhu at kaust.edu.sa> wrote:

>  Thank you.
>
> I have checked set_hubbard_l.f90 and tabd.f90 files and found all
> rare-earth atoms are included.
>
>
>
> Jiajie
>  ------------------------------
> *From:* pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf
> of Matteo Cococcioni [matteo at umn.edu]
> *Sent:* Monday, October 06, 2014 3:06 PM
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] LDA+U problem
>
>    Hi,
>
>  probably Eu is not in the list of known atoms for the +U functional. Try
> to check inside set_hubbard_l and tabd routines.
>
>  Best,
>
> Matteo
>
> On Mon, Oct 6, 2014 at 1:53 PM, Jiajie Zhu <Jiajie.Zhu at kaust.edu.sa>
> wrote:
>
>>  Hello,
>>
>> I meet problems with error message "Error in routine offset_atom_wfc
>> (48): wrong offset", when I try to do a LDA+U calculation. My system
>> consists of W Se and Eu atoms and I apply U on Eu atom with following tags
>> in &SYSTEM:
>>
>> lda_plus_u=.TURE.
>> lda_plus_u_kind=0
>> Hubbard_U(3) = 6.0  (Eu is the 3rd species)
>>
>> Anyone knows the solution?
>>
>> Thx
>>
>> Jiajie Zhu
>>
>>
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