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. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121004/510974fe/attachment.html
