<div dir="ltr"><div>In my initial calculation, I set
occupations='fixed', but the ph.x module immediately returned the error: <em>"Electron-phonon only for metals."</em> 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?</div><div><div><br></div> </div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">El mar, 10 jun 2025 a las 2:14, Lorenzo Paulatto (<<a href="mailto:lorenzo.paulatto@cnrs.fr">lorenzo.paulatto@cnrs.fr</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
<div style="padding-bottom:1px">
<p>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.<br>
</p>
<p>hth<br>
</p>
<div>On 09/06/2025 11:05, Ivan Dario
Arellano Ramirez wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Lorenzo,
<div><br>
</div>
<div>I tried the settings you suggested:</div>
<div><br>
<span style="font-family:monospace"><span style="color:rgb(0,0,0)">nmix_ph=10</span><span style="color:rgb(0,0,0)"></span><br>
<span style="color:rgb(0,0,0)"> alpha_mix=.25</span></span></div>
<div><br>
</div>
<div>and conv_thr = 1.0d-12 for scf calculation</div>
<div><br>
</div>
<div>however, the phonon calculation using ph.x still fails to
converge.</div>
<div><br>
</div>
<div>I then increased the
<span style="font-family:monospace"><span style="color:rgb(0,0,0)">nmix_ph</span></span> up to 20
and decreased the alpha_mix up to .1 but the issue persists.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">El sáb, 7 jun 2025 a las 7:14,
Lorenzo Paulatto (<<a href="mailto:lorenzo.paulatto@cnrs.fr" target="_blank">lorenzo.paulatto@cnrs.fr</a>>)
escribió:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div style="padding-bottom:1px">
<p>Hhelo,</p>
<p>increase nmix_ph and reduce alpha_mix, in a difficult
case recently I have used:</p>
<p> <span style="font-family:monospace"><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)">nmix_ph=10</span><span style="color:rgb(0,0,0);background-color:rgb(255,255,255)"> </span><br>
<span style="color:rgb(0,0,0);background-color:rgb(255,255,255)">
alpha_mix=.25</span><br>
<span style="color:rgb(0,0,0);background-color:rgb(255,255,255)"> </span><br>
</span> </p>
<div>Also, the convergence of the scf process in pw.x should
be tighter, something like</div>
<div> conv_thr = 1.0d-12</div>
<div><br>
</div>
<div>Because the total energy is variational, but the
phonons are not, they converge much slower with this
threshold.<br>
</div>
<div><br>
</div>
<div>hth</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>On 06/06/2025 21:48, Ivan Dario Arellano Ramirez wrote:<br>
</div>
<blockquote type="cite">
<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" target="_blank">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">
<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
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difusión, distribución o copia de esta comunicación.</span>
<br>
<fieldset></fieldset>
<pre>_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
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</blockquote>
<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/" target="_blank">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
</div>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all
civilians worldwide who are victims of terrorism, military
aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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</div>
<div><br clear="all">
</div>
<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="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>
<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>
<br>
<fieldset></fieldset>
<pre>_______________________________________________________________________________
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 (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)
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</blockquote>
<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/" target="_blank">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
</div>
<u></u><u></u>
_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><div><br clear="all"></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="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>
<br>
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