[Pw_forum] LDA+U problem

[Jiajie Zhu]

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<mailto: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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