<div dir="ltr"><div>I QE users</div><div><br></div><div>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.</div><div><br></div><div>Pert. # 1: Fermi energy shift (Ry) = -5.5393E+02 0.0000E+00<br><br> iter # 150 total cpu time : 13815.8 secs <a href="http://av.it">av.it</a>.: 5.3<br> thresh= 4.679E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.318E-06<br><br> End of self-consistent calculation<br><br> No convergence has been achieved</div><div><br></div><div><br></div><div>This is an overview of the two approaches I followed:</div><div><br>1) perform very dense scf calculation with la2F=.true. in &systems (Likely, I am exceeding the maximum of 40000 k points)</div><div>2) normal scf on coarser k-mesh</div><div>3) phonon calculation using ph.x</div><div>4) Inverse Fourier transform of dynamical matrix and the phonon linewidth using q2r.x</div><div>5) Fourier transform to obtain dynamical matrix and the phonon linewidth using matdyn.x</div><div><br></div><div>The other tutorial proposed an initial scf calculation followed by an nscf calculation with la2F=.true. the rest of steps are the same.</div><div><br></div><div>Here are all the inputs.</div><div><br></div><div>Any suggestions or insights would be greatly appreciated.</div><div><br></div><div><br></div><div>1) very dense k-mesh scf</div><div><br></div><div>&control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='inn_ep',<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = '/home/pps/pbe.0.3.1/PSEUDOPOTENTIALS/',<br> outdir='./tmp'<br> verbosity = 'high'<br> etot_conv_thr = 1.d-6<br> forc_conv_thr = 1.d-5<br>/<br>&system<br> ibrav = 0, <br> nat= 4,<br> ntyp= 2,<br> ecutwfc = 90,<br> ecutrho = 900,<br> occupations='smearing',<br> smearing='m-v',<br> degauss=0.02,<br> la2F = .true.<br>/<br>&electrons<br> conv_thr = 1.0d-8<br> electron_maxstep = 200,<br> mixing_mode = 'plain'<br> mixing_beta = 0.3D0<br> diagonalization = 'david' <br> /<br>ATOMIC_SPECIES<br>In 114.818 In.pbe-dn-rrkjus_psl.1.0.0.UPF<br>N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF<br>CELL_PARAMETERS angstrom<br> 1.793358573 -3.106188164 0.000000000<br> 1.793358573 3.106188164 0.000000000<br> 0.000000000 0.000000000 5.799337066<br><br>ATOMIC_POSITIONS crystal<br>In 0.3333330000 0.6666670000 -0.0019331848<br>In 0.6666670000 0.3333330000 0.4980668152<br>N 0.3333330000 0.6666670000 0.3767331848<br>N 0.6666670000 0.3333330000 0.8767331848 <br>K_POINTS automatic<br>45 45 36 0 0 0<br><br></div><div>2) normal scf</div><div><br></div><div>&control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='inn_ep',<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = '/home/pps/pbe.0.3.1/PSEUDOPOTENTIALS/',<br> outdir='./tmp'<br> verbosity = 'high'<br> etot_conv_thr = 1.d-6<br> forc_conv_thr = 1.d-5<br>/<br>&system<br> ibrav = 0, <br> nat= 4,<br> ntyp= 2,<br> ecutwfc = 90,<br> ecutrho = 900,<br> occupations='smearing',<br> smearing='m-v',<br> degauss=0.02,<br>/<br>&electrons<br> conv_thr = 1.0d-8<br> electron_maxstep = 200,<br> mixing_mode = 'plain'<br> mixing_beta = 0.3D0<br> diagonalization = 'david' <br> /<br>ATOMIC_SPECIES<br>In 114.818 In.pbe-dn-rrkjus_psl.1.0.0.UPF<br>N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF<br>CELL_PARAMETERS angstrom<br> 1.793358573 -3.106188164 0.000000000<br> 1.793358573 3.106188164 0.000000000<br> 0.000000000 0.000000000 5.799337066<br><br>ATOMIC_POSITIONS crystal<br>In 0.3333330000 0.6666670000 -0.0019331848<br>In 0.6666670000 0.3333330000 0.4980668152<br>N 0.3333330000 0.6666670000 0.3767331848<br>N 0.6666670000 0.3333330000 0.8767331848 <br>K_POINTS automatic<br>15 15 12 0 0 0<br><br></div><div>3) phonon calculation</div><div><br></div><div>Phonons of InN at G!=0<br>&inputph<br> tr2_ph = 1.0d-14,<br> ldisp = .true.,<br> prefix = 'inn_ep',<br> recover = .true.<br> fildyn = 'inn-ph.dyn',<br> fildvscf = 'inndv'<br> nq1 = 5,<br> nq2 = 5,<br> nq3 = 3,<br> electron_phonon = 'interpolated'<br> el_ph_nsigma = 10<br> el_ph_sigma = 0.02<br> amass(1) = 114.818,<br> amass(2) = 14.007,<br> outdir = './tmp'<br> /<br><br> 4) Inverse Fourier Transform<br></div><div><br></div><div>&INPUT<br> fildyn = 'inn-ph.dyn',<br> zasr = 'crystal',<br> flfrc = 'inn-ph.fc',<br> la2F = .true.<br> /<br></div><div><br></div><div>5) Fourier Transform</div><div><br></div><div>&input<br> asr = 'crystal',<br> flfrc = 'inn-ph.fc',<br> flfrq = 'inn.band.freq'<br> flvec = 'inn.band.modes'<br> amass(1) = 114.818,<br> amass(2) = 14.007,<br> q_in_band_form = .true.<br> la2F = .true.<br> /<br>8<br> 0.0000000000 0.0000000000 0.0000000000 40 ! Gamma<br> 0.5000000000 0.0000000000 0.0000000000 25 ! M<br> 0.3333333333 0.3333333333 0.0000000000 40 ! K<br> 0.0000000000 0.0000000000 0.0000000000 25 ! Gamma<br> 0.0000000000 0.0000000000 0.5000000000 40 ! A<br> 0.5000000000 0.0000000000 0.5000000000 25 ! L<br> 0.3333333333 0.3333333333 0.5000000000 40 ! H<br> 0.0000000000 0.0000000000 0.5000000000 1 ! A</div><div><br></div><div><br></div><div>Best regards,</div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div><div><p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><span style="font-family:Arial,sans-serif">Iván Darío Arellano Ramírez</span></p>
<p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><span style="font-family:Arial,sans-serif">Profesor Titular Programa de Ingeniería Física</span></p>
<p class="MsoNormal" style="background-image:initial;background-position:initial;background-repeat:initial"><span style="font-family:Arial,sans-serif">Director Grupo de Investigación en Modelado y Simulación Computacional</span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-repeat:initial">Universidad
Tecnológica de Pereira</span><span lang="RU"></span></p></div></div></div></div></div></div>
<br>
<span style="font-family:arial,sans-serif;font-size:12.8px;text-align:justify;background-color:rgb(255,255,255)">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.</span>