In my initial calculation, I set occupations='fixed', but the ph.x module immediately returned the error: *"Electron-phonon only for metals."* That's why I attempted to use ocuppations='smearing' with a small degauss value, even though InN is a semiconductor. This raises the question: Is it in fact only possible to calculate phonon linewidth just for metalic systems?
El mar, 10 jun 2025 a las 2:14, Lorenzo Paulatto (<[email protected]>) escribió: > I notice now that you have a ridiculous E_Fermi shift of 550 Ry, is your > material by any chance an insulator, but you are using > occupation='smearing'? If you have a gap, you must use occupation='fixed' > in phonon. If you want to have magnetization, you will have to specify in > pw input the total magnetization. > > hth > On 09/06/2025 11:05, Ivan Dario Arellano Ramirez wrote: > > 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 (<[email protected]>) > 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 >> [email protected]https://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 [email protected] >> 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 > [email protected]https://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 [email protected] > 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
