[QE-users] Convergence not achieved after 100 iterations

[Lorenzo Paulatto]

Hello Pooja,
please recheck you structure, the positiont of the atoms do not look like the ones in the reference you provide, and the lattice type doesn not seem to match.

kinds regards
--
Lorenzo Paulatto - Paris
On Apr 13 2021, at 8:56 am, Pooja Vyas <poojavyas595 at gmail.com> wrote:
> 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/ (https://link.getmailspring.com/link/942CE4EC-B12F-44D0-9947-51E4CF9DDF1D@getmailspring.com/0?redirect=https%3A%2F%2Fmaterialsproject.org%2Fmaterials%2Fmp-3387%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) . 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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