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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121005/803b8609/attachment.html
