Tommaso, in your input file are some miskates, celldm(3) = 5.217 ...??? please read la manual of QE, celldm(3) means c/a, i.e. 3.588/5.217. Why a k-mesh of 4 4 12, maybe you sholud try 12 12 4, !!! or optimize the value of k-points., ecutwfc = 40 ..?? are you sure..!!??
Best PhD. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentina 2014-04-28 13:33 GMT-03:00 Tommaso Francese <neutrinofrancese at gmail.com>: > 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 > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/0cc6c1f8/attachment.html