<HTML><BODY>Hi everybody,<br><br>I am trying to optimize the structure of an interface between metal and insulator but have difficulties with scf convergence. Here are the changes in energies during scf cycle:<br><p>estimated scf accuracy < 17.58555120 Ry<br> estimated scf accuracy < 14.17435383 Ry<br> estimated scf accuracy < 2.05765892 Ry<br> estimated scf accuracy < 2.09375911 Ry<br> estimated scf accuracy < 1.37675281 Ry<br> estimated scf accuracy < 0.42594758 Ry<br> estimated scf accuracy < 0.29104539 Ry<br> estimated scf accuracy < 0.51143695 Ry<br> estimated scf accuracy < 0.18765814 Ry<br> estimated scf accuracy < 0.92590998 Ry<br> estimated scf accuracy < 0.93126088 Ry<br> estimated scf accuracy < 0.44023978 Ry<br> estimated scf accuracy < 0.33756785 Ry<br> estimated scf accuracy < 0.34216551 Ry<br> estimated scf accuracy < 0.36573444 Ry<br> estimated scf accuracy < 0.29089342 Ry<br> estimated scf accuracy < 0.29287805 Ry<br> estimated scf accuracy < 0.16940331 Ry<br> estimated scf accuracy < 0.17503222 Ry<br> estimated scf accuracy < 0.09708451 Ry<br> estimated scf accuracy < 0.07751341 Ry<br> estimated scf accuracy < 0.06774554 Ry<br> estimated scf accuracy < 0.15834930 Ry<br> estimated scf accuracy < 0.12269823 Ry<br> estimated scf accuracy < 0.12679734 Ry<br> estimated scf accuracy < 0.08558475 Ry<br> estimated scf accuracy < 0.04411767 Ry<br> estimated scf accuracy < 0.04754042 Ry<br><br>I found similar posts on the forum but it didn't solve the problem. I checked my structure with xcrysen...it seems to be ok. I am using USPP.<br>Any help and suggestions would be greatly appreciated.<br><br>Thanks<br><br>Here is my input:<br></p><p>&CONTROL<br> title = interface ,<br> calculation = 'relax' ,<br> restart_mode = 'from_scratch' ,<br> wf_collect = .true. ,<br> outdir = 'interface/' ,<br> pseudo_dir = './' ,<br> prefix = 'interface' ,<br> lkpoint_dir = .true. ,<br> disk_io = 'high' ,<br> verbosity = 'high' ,<br> nstep = 100 ,<br> tstress = .false. ,<br> tprnfor = .true. ,<br>/<br>&SYSTEM<br> ibrav = 8,<br> celldm(1) = 9.3957,<br> celldm(2) = 1.7321,<br> celldm(3) = 6.0000,<br> nat = 72,<br> ntyp = 3,<br> ecutwfc = 50 ,<br> ecutrho = 500 ,<br> nbnd = 500,<br> occupations = 'smearing' ,<br> degauss = 0.025 ,<br> smearing = 'methfessel-paxton' ,<br> nspin = 1 ,<br>/<br>&ELECTRONS<br> electron_maxstep = 200,<br> conv_thr = 1.0d-6 ,<br> mixing_mode = 'local-TF' ,<br> mixing_beta = 0.1 ,<br> mixing_ndim = 8 ,<br>/<br>&IONS<br> ion_dynamics = 'bfgs' ,<br>/<br>ATOMIC_SPECIES<br> </p>BR,<br><br>N V</BODY></HTML>