[Pw_forum] LDA+U problem

[Matteo Cococcioni]

Hi

you also have written

lda_plus_u=.TURE.

instead of

lda_plus_u=.TRUE.

in your input file.

Matteo

On Mon, Oct 6, 2014 at 2:52 PM, Matteo Cococcioni <matteo at umn.edu> wrote:

>
> 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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>>
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