[QE-users] [External Email] phonon convergence proble

[Hari Paudyal]

Hi Sohail,

Sometimes decreasing "alpha_mix" helps.

Best,
Hari Paudyal

On Mon, Dec 7, 2020 at 9:01 AM Sohail Ahmad via users <
users at lists.quantum-espresso.org> wrote:

>
> Dear QE experts,
> I am trying to calculate the phonon dispersion of NiCrSi,
> the phonon converges at 3 q points but not at 4tn points even after 100
> iterations
> What could be the possible reason.
> phonon.output is also attached
> Please have a look at the input and suggest the solution.
> Your cooperation is highly appreciated
> __________________________________________
>
> #phonon of NiCrSi structure
> &inputph
>  prefix = 'NiCrSi',
>  tr2_ph = 1.0d-14,
>  ldisp = .true.,
>  nq1 = 3, nq2 = 3, nq3 = 3,
>  amass(1) = 51.99,
>  amass(2) = 28.08,
>  amass(3) = 58.69,
>  outdir = './OUT',
>  fildyn = 'NiCrSi.dyn',
> /
>
> &control
>   calculation = 'scf',
>   restart_mode = 'from_scratch',
>   prefix = 'NiCrSi',
>   pseudo_dir = '/home/sohail/pseudo',
>   outdir = './OUT',
> /
> &system
>  ibrav = 2, a = 5.4559000675, b = 5.4559000675, c = 5.4559000675,
>  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,
> /
> 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
>
> Abha, Saudi Arabia
>
>
>
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