Dear Corina,
Please do not forget to indicate your affiliation. You are trying to model a V-O dimer, right? Note that DFT+U+V was designed for periodic solids. Also note that a virtual 3x3x3 supercell is created in DFT+U+V to find the indices of neighboring atoms to assign the inter-site Hubbard V interaction (please see the discussion on page 11 in this paper: arXiv:2203.15684<https://arxiv.org/abs/2203.15684>). In order to solve your problem just change the value of the parameter "eps" to e.g. 5.d-5 in PW/src/intersite_V.f90 and then recompile the code. Note that the default value "eps = 5.d-6" works in the majority of cases (at least for periodic solids). HTH Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Corina Urdaniz <urdaniz.corina@qns.science> Sent: Wednesday, June 8, 2022 5:24:24 AM To: users@lists.quantum-espresso.org Subject: [QE-users] problems with DFT+U+V (No atom equivalent to r2 error) Dear All, i'm new in QE, i running DFT+U+V in simple system (see input below), and i obtain this error message: I diff > 0, diff= 1.00000000000000 at1= 1 at2= 1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine symonpair (1): No atom equivalent to r2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I'm running too in the new development version and I obtain the same error. &control calculation = "scf" prefix = "xxx" pseudo_dir = "xxxxxx" outdir = "./tmp" restart_mode = "from_scratch" nstep = 500 / &system ibrav=6, A=12.375 C= 29 nat=2, ntyp=2, ecutwfc =70, ecutrho= 600, occupations='smearing', smearing='mv' degauss=0.005 starting_magnetization(1)=0.7 starting_magnetization(2)=-0.07 vdw_corr = 'grimme-d3' nspin=2 lda_plus_u = .true. lda_plus_u_kind = 2 U_projection_type = 'ortho-atomic', Hubbard_V(1,1,1)=1 Hubbard_V(1,2,2)=2 / &electrons electron_maxstep = 500, conv_thr = 1.0D-8, mixing_beta = 0.3, / &IONS / ATOMIC_SPECIES V 50.9415 v_pbe_v1.4.uspp.F.UPF O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS (angstrom) V 5.1550456485 5.1550098098 14.1845777826 O 5.1549976674 5.1549967180 12.0833856727 K_POINTS automatic 1 1 1 0 0 0 for the new development i try with this card: HUBBARD (ortho-atomic) V V-3d V-3d 1 1 1.2 V V-3d V-4s 1 1 0.5 V V-3d O-2p 1 2 2 V V-4s V-4s 1 1 0.5 the problem was solved when i changed the coordinates to something like: ATOMIC_POSITIONS (angstrom) V 0.0 0.0 0.0 O 0.0 0.0 2.0 but I get the same error as above if I use the positions from relax.out Is it a bug, or is it just the question of some parameter tweaking? TIA! all the best, Corina.
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