Well, this is not enough to prove that this was the real problem.
If you look into your pseudopotential file (with a simple text editor), you
should search for something like ?number_of_wfc? in the header. If the number
is 0, surely you cannot use that PP in LDA+U calculations (but it should be
, October 06, 2014 5:16 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] LDA+U problem
Dear Jiajie,
on top of all these problems mentioned by Matteo and Andrei, there can be
issues when the pseudopotential is not in a ?standard? format. For instance, if
it was converted from another format, the
---
>> *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,
>
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_
Dear Jiajie,
on top of all these problems mentioned by Matteo and Andrei, there can be
issues when the pseudopotential is not in a ?standard? format. For instance, if
it was converted from another format, the atomic wave functions might be
missing from the file (as, for instance, in the onl
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 wrote:
> Hello,
>
> I meet problems with error message "Error in routine offset_atom_wfc (48):
> wrong offset"
, 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 mailto:Jiajie.Zhu at kaust.edu.sa>>
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
g] on behalf
> of Sclauzero Gabriele [gabriele.sclauzero at mat.ethz.ch]
> Sent: Monday, October 06, 2014 5:16 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] LDA+U problem
>
> Dear Jiajie,
>
> on top of all these problems mentioned by Matteo and Andrei, there can
> be
Jiajie,
I think I encountered a similar error message before when I was trying to
use fully relativistic pseudopotentials in a spin collinear (nspin=2)
calculation while non-collinear calculation with spin-orbit seemed to work.
Best regards,
Andrei
On Mon, Oct 6, 2014 at 7:53 AM, Jiajie Zhu wro
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