Hi Izaak, You need to set lda_pu_kind = 0 to use U and J in the simplified version of DFT+U where forces are implemented.
Best regards, Burak Himmetoglu Post-Doctoral Associate Materials Department University of California at Santa Barbara CA 93106 On Wed, Feb 27, 2013 at 8:31 AM, Izaak Williamson <izaakw89 at yahoo.com>wrote: > Hello everyone, > > I am using the DFT+U approach to compare my system with experimental > results. To do so, I want to optimize the effective on-site Coulomb value > (U) and keep the exchange value (J) fixed while simultaneously relaxing the > structure using vc-relax. When I try and submit the vc-relax (or even > relax) calculations, I get the following error: > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine force_hub (1): > forces in full LDA+U scheme are not yet implemented > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > This doesn't seem right to me. Is it true what the error says, that the > force calculations are not yet implemented in the "rotationally invariant > scheme of Liechtenstein et. Al., using Hubbard_U and Hubbard_J"? Perhaps I > have made a mistake in my input file. The system portion of my input file > is given: > > &SYSTEM > ibrav = 0 > celldm(1) = 1.889725989 > nat = 73 > ntyp = 4 > ecutwfc = 60 > ecutrho = 600 > occupations = 'smearing' > degauss = 0.001 > nspin = 2 > starting_magnetization(1) = 0.5 > starting_magnetization(2) =-0.5 > tot_magnetization= 0.0 > lda_plus_u = .t. > lda_plus_u_kind = 1 > Hubbard_U(1) = 2.6 > Hubbard_U(2) = 2.6 > Hubbard_J0(1) = 1.2 > Hubbard_J0(2) = 1.2 > / > > NOTE: Whenever lda_plus_u_kind is set to 1, any relax calculation gives > the above error. When it is 0, it runs fine. > > Is it necessary to include "lda_plus_u_kind = 1" parameter or will the > code still incorporate U and J if I set it to 0 (simplified version of > Cococcioni and de Gironcoli using Hubbard_U)? > > Thanks in advance. > > -- > Izaak Williamson > Graduate Student > Department of Materials Science and Engineering > Boise State University > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Burak Himmetoglu Research Associate Department of Materials University of California at Santa Barbara, CA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130227/3e9f64e6/attachment.html
