[QE-users] Convergence not achieved after 100 iterations

[Pooja Vyas]

Dear users,
I'm trying to do scf calculation of teragonal I4/mcm CaSiO3. Following is
my input. The parameters A and C as well as atomic positions are taken from
materials project https://materialsproject.org/materials/mp-3387/ .
However, energy doesn't converge after 100 iterations.

&control
    calculation = 'scf',
    prefix = '5.115_5.115_2_40'
    tprnfor=.true.
    tstress=.true.
    outdir = '/home/nkb/QE/qe6.5/PW/examples/example01/CaSiO3_tetragonal/'
    pseudo_dir = '/home/nkb/QE/qe6.5/pseudo/'
 /
 &system
    ibrav =  7,
    A=5.115
    C=5.115
    nat =  10,
    ntyp = 3,
    ecutwfc = 40,
/
&electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-12
 /

ATOMIC_SPECIES

Ca 40.078  Ca.pbe-spn-kjpaw_psl.1.0.0.UPF
Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF
 O 15.999   O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
Ca 0.250 0.750 0.500
Ca 0.750 0.250 0.500
Si 0.000 0.000 0.000
Si 0.500 0.500 0.000
O  0.222 0.722 0.9441
O  0.250 0.250 0.000
O  0.278 0.222 0.500
O  0.722 0.778 0.500
O  0.750 0.750 0.000
O  0.778 0.278 0.0559

K_POINTS (automatic)
  2 2 2 1 1 1

Can anyone let me know what's wrong with my input. Any kind of help is
appreciated.
Thanks.
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