Dear Tommasco, one thing that I find a bit weird is your k-point sampling - your unit cell is much longer in the z-direction than in x and y but still, you use a denser k sampling in the reciprocal space?
I?d rather try, for instance 12x12x4 grid (unless you have a reason to expect a flat dispersion in x and y) Mari On 28 Apr 2014, at 17:33, Tommaso Francese <neutrinofrancese at gmail.com<mailto:neutrinofrancese at gmail.com>> wrote: Dear all, i?m trying to make a scf calculation for having the DOS of tetragonal zirconia. But it doesn?t reach convergence. Can anyone help me define where i?m making mistakes? Thanks in advance, Tommaso Francese C? Foscari University The code is: &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/***/QE/espresso-5.0.2/tmp/' , pseudo_dir = '/home/***/upf_files/' , prefix = 'tetragonal' , disk_io = 'default' , / &SYSTEM ibrav = 6, celldm(1) = 3.588, celldm(3) = 5.217, nat = 24, ntyp = 2, ecutwfc = 40 , ecutrho = 160 , nbnd = 80, input_dft = 'B3LYP' , occupations = 'tetrahedra' , smearing = 'marzari-vanderbilt' , exxdiv_treatment = 'gygi-baldereschi' , nqx1 = 4 , nqx2 = 4 , nqx3 = 12 , / &ELECTRONS conv_thr = 1.D-4 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'david' , diago_full_acc = .true. , / ATOMIC_SPECIES Zr 91.22400 Zr.pz-mt_fhi.UPF O 15.99900 O.pz-mt_fhi.UPF ATOMIC_POSITIONS alat Zr 0.750000000 0.250000000 0.250000000 Zr 0.250000000 0.750000000 0.250000000 Zr 0.250000000 0.250000000 0.750000000 Zr 0.750000000 0.750000000 0.750000000 Zr 0.750000000 0.750000000 0.250000000 Zr 0.250000000 0.250000000 0.250000000 Zr 0.250000000 0.750000000 0.750000000 Zr 0.750000000 0.250000000 0.750000000 O 0.250000000 0.250000000 0.060200000 O 0.750000000 0.750000000 0.060200000 O 0.250000000 0.750000000 0.560200000 O 0.750000000 0.250000000 0.560200000 O 0.250000000 0.750000000 0.439800000 O 0.750000000 0.250000000 0.439800000 O 0.250000000 0.250000000 0.939800000 O 0.750000000 0.750000000 0.939800000 O 0.250000000 0.250000000 0.439800000 O 0.750000000 0.750000000 0.439800000 O 0.250000000 0.750000000 0.939800000 O 0.750000000 0.250000000 0.939800000 O 0.250000000 0.750000000 0.060200000 O 0.750000000 0.250000000 0.060200000 O 0.250000000 0.250000000 0.560200000 O 0.750000000 0.750000000 0.560200000 K_POINTS automatic 4 4 12 1 1 1 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/ccd344ff/attachment.html