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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/a40cba6c/attachment.html