[Pw_forum] LDA+U problem

2014-10-06 Thread Sclauzero Gabriele
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

[Pw_forum] LDA+U problem

2014-10-06 Thread Jiajie Zhu
, 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

[Pw_forum] LDA+U problem

2014-10-06 Thread Matteo Cococcioni
--- >> *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, >

[Pw_forum] LDA+U problem

2014-10-06 Thread Matteo Cococcioni
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_

[Pw_forum] LDA+U problem

2014-10-06 Thread Sclauzero Gabriele
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

[Pw_forum] LDA+U problem

2014-10-06 Thread Matteo Cococcioni
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"

[Pw_forum] LDA+U problem

2014-10-06 Thread Jiajie Zhu
, 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>>

[Pw_forum] LDA+U problem

2014-10-06 Thread Jiajie Zhu
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

[Pw_forum] LDA+U problem

2014-10-06 Thread Mehmet Topsakal
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

[Pw_forum] LDA+U problem

2014-10-06 Thread Andrei Malashevich
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