Dear James, as the error message says forces are not implemented with lda_plus_u_kind = 1. perform the relaxation using lda_plus_u_kind = 0 (switching off spin-orbit) and then you use ldau_kind = 1 on the relaxed structure. Hopefully spin-orbit does not give a large contribution to forces and stresses, so your equilibrium structure will be a reasonable one.
HTH, Matteo Il giorno mer 9 nov 2022 alle ore 17:47 Sifuna James <sifunaja...@gmail.com> ha scritto: > Dear ALL, > > How do I go about this? > I am having the flags below and I am performing a relaxation on monoclinic > SrIrO3: > > > > *lda_plus_u=.true. lda_plus_u_kind=1,Hubbard_U(1)=3.0 noncolin = .true. > lspinorb = .true.* > Unfortunately, the code is not happy. I am using versing 6.4.1 of the > code. > Below is the error > > *Error in routine force_hub (1): forces in full LDA+U scheme are not > yet implemented* > > Any help? Is there a way I can compute forces in Quantum espresso when > Spin Orbit & LDA+U are both activated? > > James Sifuna > The Technical University of Kenya > J. > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Matteo Cococcioni Department of Physics University of Pavia Via Bassi 6, I-27100 Pavia, Italy tel +39-0382-987485 e-mail matteo.cococci...@unipv.it
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
