<div dir="ltr"><div>Dear All, i'm new in QE, i running  DFT+U+V in simple system (see input below),  and i obtain this error message:  <br></div><div><br></div><div>I diff > 0, diff=    1.00000000000000      at1=            1 at2=            1<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine symonpair (1):<br>     No atom equivalent to r2</div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> I'm
 running too in the new development version and I obtain the same error.</div><br><div>&control<br>calculation = "scf"<br>prefix = "xxx"<br>pseudo_dir = "xxxxxx"<br>outdir = "./tmp"<br>restart_mode = "from_scratch"<br>nstep = 500<br>/<br>&system<br>  ibrav=6,<br>  A=12.375<br>   C= 29<br>   nat=2,<br>   ntyp=2,<br>   ecutwfc =70,<br>   ecutrho= 600,<br>occupations='smearing',<br>smearing='mv'<br>degauss=0.005<br>starting_magnetization(1)=0.7<br>starting_magnetization(2)=-0.07<br>vdw_corr = 'grimme-d3'<br>nspin=2<br>lda_plus_u = .true.<br>lda_plus_u_kind = 2<br>U_projection_type = 'ortho-atomic',<br>Hubbard_V(1,1,1)=1<br>Hubbard_V(1,2,2)=2<br>/<br>&electrons<br>electron_maxstep = 500,<br>conv_thr = 1.0D-8,<br>mixing_beta = 0.3,<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br>V   50.9415   v_pbe_v1.4.uspp.F.UPF<br>O  15.999   O.pbe-n-kjpaw_psl.0.1.UPF<br>ATOMIC_POSITIONS (angstrom)<br>V            5.1550456485        5.1550098098       14.1845777826<br>O            5.1549976674        5.1549967180       12.0833856727<br>K_POINTS automatic<br>1 1 1 0 0 0<br></div><div><br></div><div><b>for the new development i try with this card:</b></div><div>HUBBARD (ortho-atomic)<br>V V-3d V-3d    1 1 1.2<br>V V-3d V-4s    1 1 0.5<br>V V-3d O-2p   1 2  2<br>V V-4s V-4s    1 1  0.5<br></div><div><br></div><div><br></div><div><b>the problem was  solved when i changed the coordinates  to something like:</b>  <br></div><div><br> </div><div>ATOMIC_POSITIONS (angstrom)<br></div><div>V 0.0 0.0 0.0<br></div><div>O 0.0 0.0 2.0<br></div><div><br></div><div><pre class="gmail-tw-data-text gmail-tw-text-large gmail-tw-ta" id="gmail-tw-target-text" style="text-align:left" dir="ltr"><span class="gmail-Y2IQFc" lang="en"><br></span></pre></div><div>but I get the same error as above if I use the positions from relax.out<br></div><div><br></div><div><div><div>Is it a bug, or is it just the question of some parameter tweaking?</div><div><br></div><div><br></div><div>TIA!</div><div><br></div><div>all the best,</div><div><br></div><div>Corina.</div></div></div></div>