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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121005/c6b9304f/attachment.html