Dear Burak, Thank you very much. After setting the hubbard_l for 'As' it is not complaining.
On Fri, Oct 5, 2012 at 9:13 AM, Burak Himmetoglu <himm0013 at umn.edu> wrote: > 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 >> > > > _______________________________________________ > 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/20121005/7681fa35/attachment.html
