[Pw_forum] Error:: lda_plus_u calculation but Hubbard_l not set

Burak Himmetoglu himm0013 at umn.edu
Fri Oct 5 04:08:18 CEST 2012

Dear Brahma,

What material are you working on? Maybe you have other atoms in the unit
cell whose hubbard_l values are not set yet.

Best regards,

Burak Himmetoglu
Post-doctoral associate
University of Minnesota

On Thu, Oct 4, 2012 at 8:35 PM, Bramha Pandey <pandey.bramha at gmail.com>wrote:

> Dear Developers and Users'
> I am trying to calculate the hubbard 'U' value of 'Ga' but following error
> was coming. I was searched tabd.f90 in which 'Ga' is included but
> i  have not found where is the Hubbard_l is to be set in espresso-5.0.1
> version? As if i recalled correctly in privious version there is a
> provision for the setting of Hubbard_l parameter for the element but i am
> so blind that cannot able to see that file in qe-5.0.1.
> Serial version
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Waiting for input...
>      Reading input from standard input
>                file Ga.pbe-dn-rrkjus.UPF: wavefunction(s)  4S 3D
> renormalized
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine setup (1):
>      lda_plus_u calculation but Hubbard_l not set
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Please help me in this regard. Any comment is appreciable.
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Ph.D Student Indian School of Mines(ISM)
> Dhanbad, INDIA.
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