Hi everybody, 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: estimated scf accuracy < 17.58555120 Ry estimated scf accuracy < 14.17435383 Ry estimated scf accuracy < 2.05765892 Ry estimated scf accuracy < 2.09375911 Ry estimated scf accuracy < 1.37675281 Ry estimated scf accuracy < 0.42594758 Ry estimated scf accuracy < 0.29104539 Ry estimated scf accuracy < 0.51143695 Ry estimated scf accuracy < 0.18765814 Ry estimated scf accuracy < 0.92590998 Ry estimated scf accuracy < 0.93126088 Ry estimated scf accuracy < 0.44023978 Ry estimated scf accuracy < 0.33756785 Ry estimated scf accuracy < 0.34216551 Ry estimated scf accuracy < 0.36573444 Ry estimated scf accuracy < 0.29089342 Ry estimated scf accuracy < 0.29287805 Ry estimated scf accuracy < 0.16940331 Ry estimated scf accuracy < 0.17503222 Ry estimated scf accuracy < 0.09708451 Ry estimated scf accuracy < 0.07751341 Ry estimated scf accuracy < 0.06774554 Ry estimated scf accuracy < 0.15834930 Ry estimated scf accuracy < 0.12269823 Ry estimated scf accuracy < 0.12679734 Ry estimated scf accuracy < 0.08558475 Ry estimated scf accuracy < 0.04411767 Ry estimated scf accuracy < 0.04754042 Ry
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. Any help and suggestions would be greatly appreciated. Thanks Here is my input: &CONTROL title = interface , calculation = 'relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = 'interface/' , pseudo_dir = './' , prefix = 'interface' , lkpoint_dir = .true. , disk_io = 'high' , verbosity = 'high' , nstep = 100 , tstress = .false. , tprnfor = .true. , / &SYSTEM ibrav = 8, celldm(1) = 9.3957, celldm(2) = 1.7321, celldm(3) = 6.0000, nat = 72, ntyp = 3, ecutwfc = 50 , ecutrho = 500 , nbnd = 500, occupations = 'smearing' , degauss = 0.025 , smearing = 'methfessel-paxton' , nspin = 1 , / &ELECTRONS electron_maxstep = 200, conv_thr = 1.0d-6 , mixing_mode = 'local-TF' , mixing_beta = 0.1 , mixing_ndim = 8 , / &IONS ion_dynamics = 'bfgs' , / ATOMIC_SPECIES ? BR, N V -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130408/228f4224/attachment.html
