Dear Brahma, set_hubbard_l.f90 is in espresso-5.0.1/flib/ directory. If you look into it, you can see that Ga is specified. However, As is not. If you defined some Hubbard_U on As (which might be an infinitesimal value), the code will complain.
If you want to specify some U (finite or infinitesimal) on As, you can do it by inserting a line for As in set_hubbard_l.f90 in espresso-5.0.1/flib/ and modifying tabd.f90 in PW/src/. Best regards, Burak On Thu, Oct 4, 2012 at 10:30 PM, Bramha Pandey <pandey.bramha at gmail.com>wrote: > Dear Burak > i was using GaAs in ZB structure and want to calculate the U value only > for Ga so i only put the magnitization and hubbard_(U) only for 'Ga' > and not for 'As'. > > On Fri, Oct 5, 2012 at 7:38 AM, Burak Himmetoglu <himm0013 at umn.edu> wrote: > >> 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 >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > 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/f433125e/attachment-0001.html
