[Pw_forum] convergence

[Ijäs Mari]

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
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


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