Dear Lorenzo, I tried the settings you suggested:
nmix_ph=10 alpha_mix=.25 and conv_thr = 1.0d-12 for scf calculation however, the phonon calculation using ph.x still fails to converge. I then increased the nmix_ph up to 20 and decreased the alpha_mix up to .1 but the issue persists. El sáb, 7 jun 2025 a las 7:14, Lorenzo Paulatto (<lorenzo.paula...@cnrs.fr>) escribió: > Hhelo, > > increase nmix_ph and reduce alpha_mix, in a difficult case recently I have > used: > > nmix_ph=10 > alpha_mix=.25 > > Also, the convergence of the scf process in pw.x should be tighter, > something like > conv_thr = 1.0d-12 > > Because the total energy is variational, but the phonons are not, they > converge much slower with this threshold. > > hth > > > > On 06/06/2025 21:48, Ivan Dario Arellano Ramirez wrote: > > I QE users > > I want to calculate the phonon linewidth for InN. I am following two > tutorials. However, in both cases, I encounter the same issue: no > convergence when using the ph.x module. > > Pert. # 1: Fermi energy shift (Ry) = -5.5393E+02 0.0000E+00 > > iter # 150 total cpu time : 13815.8 secs av.it.: 5.3 > thresh= 4.679E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.318E-06 > > End of self-consistent calculation > > No convergence has been achieved > > > This is an overview of the two approaches I followed: > > 1) perform very dense scf calculation with la2F=.true. in &systems > (Likely, I am exceeding the maximum of 40000 k points) > 2) normal scf on coarser k-mesh > 3) phonon calculation using ph.x > 4) Inverse Fourier transform of dynamical matrix and the phonon linewidth > using q2r.x > 5) Fourier transform to obtain dynamical matrix and the phonon linewidth > using matdyn.x > > The other tutorial proposed an initial scf calculation followed by an nscf > calculation with la2F=.true. the rest of steps are the same. > > Here are all the inputs. > > Any suggestions or insights would be greatly appreciated. > > > 1) very dense k-mesh scf > > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='inn_ep', > tstress = .true. > tprnfor = .true. > pseudo_dir = '/home/pps/pbe.0.3.1/PSEUDOPOTENTIALS/', > outdir='./tmp' > verbosity = 'high' > etot_conv_thr = 1.d-6 > forc_conv_thr = 1.d-5 > / > &system > ibrav = 0, > nat= 4, > ntyp= 2, > ecutwfc = 90, > ecutrho = 900, > occupations='smearing', > smearing='m-v', > degauss=0.02, > la2F = .true. > / > &electrons > conv_thr = 1.0d-8 > electron_maxstep = 200, > mixing_mode = 'plain' > mixing_beta = 0.3D0 > diagonalization = 'david' > / > ATOMIC_SPECIES > In 114.818 In.pbe-dn-rrkjus_psl.1.0.0.UPF > N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF > CELL_PARAMETERS angstrom > 1.793358573 -3.106188164 0.000000000 > 1.793358573 3.106188164 0.000000000 > 0.000000000 0.000000000 5.799337066 > > ATOMIC_POSITIONS crystal > In 0.3333330000 0.6666670000 -0.0019331848 > In 0.6666670000 0.3333330000 0.4980668152 > N 0.3333330000 0.6666670000 0.3767331848 > N 0.6666670000 0.3333330000 0.8767331848 > K_POINTS automatic > 45 45 36 0 0 0 > > 2) normal scf > > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='inn_ep', > tstress = .true. > tprnfor = .true. > pseudo_dir = '/home/pps/pbe.0.3.1/PSEUDOPOTENTIALS/', > outdir='./tmp' > verbosity = 'high' > etot_conv_thr = 1.d-6 > forc_conv_thr = 1.d-5 > / > &system > ibrav = 0, > nat= 4, > ntyp= 2, > ecutwfc = 90, > ecutrho = 900, > occupations='smearing', > smearing='m-v', > degauss=0.02, > / > &electrons > conv_thr = 1.0d-8 > electron_maxstep = 200, > mixing_mode = 'plain' > mixing_beta = 0.3D0 > diagonalization = 'david' > / > ATOMIC_SPECIES > In 114.818 In.pbe-dn-rrkjus_psl.1.0.0.UPF > N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF > CELL_PARAMETERS angstrom > 1.793358573 -3.106188164 0.000000000 > 1.793358573 3.106188164 0.000000000 > 0.000000000 0.000000000 5.799337066 > > ATOMIC_POSITIONS crystal > In 0.3333330000 0.6666670000 -0.0019331848 > In 0.6666670000 0.3333330000 0.4980668152 > N 0.3333330000 0.6666670000 0.3767331848 > N 0.6666670000 0.3333330000 0.8767331848 > K_POINTS automatic > 15 15 12 0 0 0 > > 3) phonon calculation > > Phonons of InN at G!=0 > &inputph > tr2_ph = 1.0d-14, > ldisp = .true., > prefix = 'inn_ep', > recover = .true. > fildyn = 'inn-ph.dyn', > fildvscf = 'inndv' > nq1 = 5, > nq2 = 5, > nq3 = 3, > electron_phonon = 'interpolated' > el_ph_nsigma = 10 > el_ph_sigma = 0.02 > amass(1) = 114.818, > amass(2) = 14.007, > outdir = './tmp' > / > > 4) Inverse Fourier Transform > > &INPUT > fildyn = 'inn-ph.dyn', > zasr = 'crystal', > flfrc = 'inn-ph.fc', > la2F = .true. > / > > 5) Fourier Transform > > &input > asr = 'crystal', > flfrc = 'inn-ph.fc', > flfrq = 'inn.band.freq' > flvec = 'inn.band.modes' > amass(1) = 114.818, > amass(2) = 14.007, > q_in_band_form = .true. > la2F = .true. > / > 8 > 0.0000000000 0.0000000000 0.0000000000 40 ! Gamma > 0.5000000000 0.0000000000 0.0000000000 25 ! M > 0.3333333333 0.3333333333 0.0000000000 40 ! K > 0.0000000000 0.0000000000 0.0000000000 25 ! Gamma > 0.0000000000 0.0000000000 0.5000000000 40 ! A > 0.5000000000 0.0000000000 0.5000000000 25 ! L > 0.3333333333 0.3333333333 0.5000000000 40 ! H > 0.0000000000 0.0000000000 0.5000000000 1 ! A > > > Best regards, > > -- > > Iván Darío Arellano Ramírez > > Profesor Titular Programa de Ingeniería Física > > Director Grupo de Investigación en Modelado y Simulación Computacional > > Universidad Tecnológica de Pereira > > El contenido de este mensaje y sus anexos son únicamente para el uso del > destinatario y pueden contener información clasificada o reservada. Si > usted no es el destinatario intencional, absténgase de cualquier uso, > difusión, distribución o copia de esta comunicación. > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list > users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Dr. Lorenzo Paulatto > IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN > phone: +33 (0)1 442 79822 / telegram: lpaulatto > http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ > 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Iván Darío Arellano Ramírez Profesor Titular Programa de Ingeniería Física Director Grupo de Investigación en Modelado y Simulación Computacional Universidad Tecnológica de Pereira -- El contenido de este mensaje y sus anexos son únicamente para el uso del destinatario y pueden contener información clasificada o reservada. Si usted no es el destinatario intencional, absténgase de cualquier uso, difusión, distribución o copia de esta comunicación.
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
