[Pw_forum] convergence

[Tommaso Francese]

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
Cà 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://lists.quantum-espresso.org/pipermail/users/attachments/20140428/a40cba6c/attachment.html>