[QE-users] convergence problem

[Nicola Marzari]

This:
https://www.materialscloud.org/work/tools/qeinputgenerator

and reducing the mixing

On 30/11/2020 21:42, Sohail Ahmad via users wrote:
> Dear QE users,
> Please have a look at the scf file and suggest measures so as it could get converge
>
> &control
>    calculation = 'scf',
>    restart_mode = 'from_scratch',
>    prefix = 'NiCrSi',
>    pseudo_dir = '/home/sohail/pseudo',
>    outdir = './OUT',
> /
> &system
>   ibrav = 2, a = 19.4833805946, b = 19.4833805946, c = 19.4833805946, cosAB = 0.0, cosBC = 0.0, cosAC = 0.0,
>    nat = 3, ntyp = 3,
>    ecutwfc = 75,
>    ecutrho = 300,
>    nbnd = 25,
>    occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
> /
> &electrons
>    mixing_beta = 0.3,
>    conv_thr = 1.0d-9,
>    electron_maxstep = 999,
> /
> ATOMIC_SPECIES
> Cr  51.99  Cr.pbe-sp-van.UPF
> Si  28.08  Si.pbe-n-van.UPF
> Ni  58.69  Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS  {alat}
> Cr   0.00000000  0.00000000  0.00000000
> Si   0.50000000  0.50000000  0.50000000
> Ni   0.25000000  0.25000000  0.25000000
> K_POINTS AUTOMATIC
> 16 16 16 0 0 0
>
>
>
>
> ---------------------------------------------------------------------
>
> Sohail Ahmad
>
> Department of Physics
>
> King Khalid University
>
> Saudi Arabia
>
>
> --------------------------------------------------------------------
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