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<div class="moz-cite-prefix">Thanks for reporting <br>
</div>
<div class="moz-cite-prefix">this is a bug, I started an issue on
the GitLab repository. If you are interested you may follow the
discussion <a moz-do-not-send="true"
href="https://gitlab.com/QEF/q-e/issues/129">here. <br>
</a></div>
<div class="moz-cite-prefix">Thanks again <br>
</div>
<div class="moz-cite-prefix">Pietro<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 6/23/19 8:55 PM, Hari Paudyal wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAFuJS7UrYZYJ8F1dZ+jL1+V-GjAJxB5Ufcaf9+WA=Y=PrbEP1Q@mail.gmail.com">
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<div dir="ltr">Dear experts,
<div><br>
</div>
<div>To calculate the phonon along a specific path of BZ
(K-Gamma-L) for Si, I used
qplot = .true. and q_in_band_form = .true. (taking 2 points
in between). Surprisingly, I got the following frequencies at
Gamma,<br>
</div>
<div> q = ( 0.000000000 0.000000000 0.000000000 )<br>
<br>
**************************************************************************<br>
freq ( 1) = 11.535533 [THz] = 384.783979
[cm-1]<br>
freq ( 2) = 11.535533 [THz] = 384.783979
[cm-1]<br>
freq ( 3) = 11.535533 [THz] = 384.783979
[cm-1]<br>
freq ( 4) = 18.554595 [THz] = 618.914662
[cm-1]<br>
freq ( 5) = 18.554595 [THz] = 618.914662
[cm-1]<br>
freq ( 6) = 18.554595 [THz] = 618.914662
[cm-1]<br>
**************************************************************************</div>
<div><br>
</div>
<div>On the other hand, If I calculate only at Gamma point, I
get</div>
<div> q = ( 0.000000000 0.000000000 0.000000000 )<br>
<br>
**************************************************************************<br>
freq ( 1) = -0.117104 [THz] = -3.906180
[cm-1]<br>
freq ( 2) = -0.117104 [THz] = -3.906180
[cm-1]<br>
freq ( 3) = -0.117104 [THz] = -3.906180
[cm-1]<br>
freq ( 4) = 15.035771 [THz] = 501.539319
[cm-1]<br>
freq ( 5) = 15.035771 [THz] = 501.539319
[cm-1]<br>
freq ( 6) = 15.035771 [THz] = 501.539319
[cm-1]<br>
**************************************************************************<br>
</div>
<div><br>
</div>
<div>Why am I getting the large frequencies at Gamma if I
calculate along K-Gamma-L? Do I need to specify Gamma always
in the first?Why?<br>
</div>
<div><br>
</div>
<div>My input files for the scf and phonon for Si are as the
following.<br>
</div>
<div><br>
</div>
<div> &control<br>
calculation = 'scf'<br>
prefix = 'Si'<br>
restart_mode = 'from_scratch'<br>
wf_collect = .true.<br>
pseudo_dir = './'<br>
outdir = './'<br>
/<br>
&system<br>
ibrav = 2<br>
celldm(1) = 10.261217<br>
nat = 2<br>
ntyp = 1<br>
ecutwfc = 45.0<br>
/<br>
&electrons<br>
diagonalization = 'david'<br>
mixing_beta = 0.3<br>
conv_thr = 1.0d-10<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.0855 Si.pz-vbc.UPF<br>
ATOMIC_POSITIONS alat<br>
Si 0.00 0.00 0.00<br>
Si 0.25 0.25 0.25<br>
K_POINTS automatic<br>
8 8 8 0 0 0<br>
</div>
<div><br>
</div>
<div>Si<br>
&inputph<br>
outdir = './',<br>
prefix = 'Si',<br>
fildyn = 'Si.dyn',<br>
fildvscf = 'dvscf',<br>
ldisp = .true.,<br>
tr2_ph = 1.0d-14<br>
qplot = .true.<br>
q_in_band_form = .true.<br>
/<br>
3<br>
-0.7500000 0.7500000 0.0000000 2 ! K<br>
0.0000000 0.0000000 0.0000000 2 ! G<br>
-0.5000000 0.5000000 0.5000000 1 ! L<br>
</div>
<div><br>
</div>
<div>Thank You,</div>
<div>Hari Paudyal</div>
<div>SUNY Binghamton</div>
</div>
<br>
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