Hi Sohail, Sometimes decreasing "alpha_mix" helps.
Best, Hari Paudyal On Mon, Dec 7, 2020 at 9:01 AM Sohail Ahmad via users < [email protected]> 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 > > > > --------------------------------------------------------------------_______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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