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<div class="moz-cite-prefix">Dear Daniele, Giovanni,<br>
the phonon corresponding to commensurate q-points are
conceptually equivalent to a Gamma calculation in a supercell.<br>
As such the equations involved have a well defined expression
that one could connect to a "frozen phonon" calculation with
physical meaning.<br>
Phonons for q-points that are not commensurate are strictly
speacking impossible to describe on a supercell so they are
"unphysical" and one relies on a continuity argument to believe
that the same formulas away from commensurate points give a smooth
dispersion. In the early days I tested this continuity for
semiconductors and simple metals but things have evolved a lot
since and i don't know how much this fact has been monitored.<br>
Somehow the calculations you are performing challenge this
continuity argument<br>
I would try to isolate the problem by performing similar
calculations with 1) a norm-conserving pseudopotential 2)
with/without nonlinear core correction 3) an uspp that requires
significantly less cutoff (like 30-180).<br>
<br>
stefano<br>
<br>
On 11/28/2014 02:33 PM, Giovanni Pizzi wrote:<br>
</div>
<blockquote cite="mid:C086F988-6D77-40FE-A8E4-096D6F6CBC72@epfl.ch"
type="cite">
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<div>Dear QE developers,</div>
<div><br>
</div>
<div>we have been working with 'simple' ferromagnetic bcc iron
and were trying to calculate phonon dispersion with ph.x (5.1
QE version) on different q meshes at the theoretical
electronic equilibrium volume and 'well' converged input
parameters. Playing with the mesh of q points we have noticed
the following: </div>
<div><br>
</div>
<div><b>Apparently, the frequencies calculated at q points that
do not belong to the k-mesh of the underlying scf
calculation are either negative or apparently 'random'.</b></div>
<div><br>
</div>
<div>On the other hand, q points belonging to the k-mesh display
expected reasonable values. This means that using a q-mesh
fully included in the k-mesh, you are able to get reasonable
phonon dispersions comparable with experiments and you do not
notice the problem.</div>
<div><br>
</div>
<div>Trying to rationalize a bit more the problem, we have
noticed that this behavior can be systematically reproduced
with different svn versions of QE, back at least to revision
8500 and probably also before (we tested versions from 8500 to
11000 at steps of 500, and all provided the same "wrong"
results, see data below). The test can be reproduced in
reasonably short time with the input files reported at the end
of this email (with pslibrary pseudos).</div>
<div><br>
</div>
<div>We also provide in attachment an example of this behavior
for the well converged calculations of Fe (input&outputs
of pw and ph; kmesh=24x24x24, and phonons on 6x6x6 and
10x10x10 meshes).</div>
<div>The attached figures show an example of the problem when
the q-points are chosen along the (0,0,z) line, and a
comparison between the "correct" interpolation for the 6x6x6
q-mesh (note that all phonons are positive) and the wrong
interpolation for the 10x10x10 q-mesh.</div>
<div><br>
</div>
<div>We wonder if someone else has ever experienced such a
problem. We also think that this might be considered a severe
problem that should be addressed especially because no error
or warning message is provided.</div>
<div><br>
</div>
<div>Thank you in advance,</div>
<div><br>
</div>
<div>Daniele Dragoni and Giovanni Pizzi</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div style="word-wrap:break-word">
</div>
<div style="word-wrap:break-word">
</div>
<div><img src="cid:part1.02050907.03070209@sissa.it"> </div>
<div style="word-wrap:break-word">
<div><br>
</div>
<div><br>
</div>
<div><font class="x_x_Apple-style-span" face="Menlo">Data from
older revisions:</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">(folder
name: SVN revision; the 8 qpoints belong to a 4x4x4 mesh,
and only qpoints 1,3,8 are also in the 6x6x6 kmesh used for
the SCF calculation; input files for SCF and PH follow
below)</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat1:
omega( 1) = -0.590377 [THz] = -19.692841 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat1:
omega( 2) = -0.590377 [THz] = -19.692841 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat1:
omega( 3) = -0.590377 [THz] = -19.692841 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat2:
omega( 1) = -18.238132 [THz] = -608.358600 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat2:
omega( 2) = -14.917870 [THz] = -497.606579 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat2:
omega( 3) = -5.360682 [THz] = -178.813111 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat3:
omega( 1) = 5.116020 [THz] = 170.652049 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat3:
omega( 2) = 6.910189 [THz] = 230.499104 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat3:
omega( 3) = 9.840192 [THz] = 328.233473 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat4:
omega( 1) = -17.878328 [THz] = -596.356827 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat4:
omega( 2) = -14.055078 [THz] = -468.826953 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat4:
omega( 3) = 4.075287 [THz] = 135.936946 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat5:
omega( 1) = -20.413217 [THz] = -680.911617 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat5:
omega( 2) = -20.309404 [THz] = -677.448788 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat5:
omega( 3) = -20.309404 [THz] = -677.448788 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat6:
omega( 1) = -18.153438 [THz] = -605.533512 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat6:
omega( 2) = -13.491302 [THz] = -450.021393 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat6:
omega( 3) = 7.301284 [THz] = 243.544619 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat7:
omega( 1) = -19.842645 [THz] = -661.879388 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat7:
omega( 2) = -19.842645 [THz] = -661.879388 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat7:
omega( 3) = -19.842645 [THz] = -661.879388 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat8:
omega( 1) = 10.185086 [THz] = 339.737896 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat8:
omega( 2) = 10.185086 [THz] = 339.737896 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">8500/dynmat8:
omega( 3) = 10.185086 [THz] = 339.737896 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat1:
omega( 1) = -0.592712 [THz] = -19.770745 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat1:
omega( 2) = -0.592712 [THz] = -19.770745 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat1:
omega( 3) = -0.592712 [THz] = -19.770745 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat2:
omega( 1) = -18.237125 [THz] = -608.324994 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat2:
omega( 2) = -14.916639 [THz] = -497.565517 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat2:
omega( 3) = -5.358705 [THz] = -178.747149 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat3:
omega( 1) = 5.117581 [THz] = 170.704131 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat3:
omega( 2) = 6.911330 [THz] = 230.537139 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat3:
omega( 3) = 9.841556 [THz] = 328.278961 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat4:
omega( 1) = -17.877269 [THz] = -596.321499 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat4:
omega( 2) = -14.053790 [THz] = -468.783972 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat4:
omega( 3) = 4.077984 [THz] = 136.026917 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat5:
omega( 1) = -20.410496 [THz] = -680.820848 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat5:
omega( 2) = -20.306865 [THz] = -677.364092 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat5:
omega( 3) = -20.306865 [THz] = -677.364092 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat6:
omega( 1) = -18.152324 [THz] = -605.496350 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat6:
omega( 2) = -13.489915 [THz] = -449.975145 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat6:
omega( 3) = 7.302901 [THz] = 243.598557 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat7:
omega( 1) = -19.840424 [THz] = -661.805304 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat7:
omega( 2) = -19.840424 [THz] = -661.805304 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat7:
omega( 3) = -19.840424 [THz] = -661.805304 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat8:
omega( 1) = 10.185938 [THz] = 339.766315 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat8:
omega( 2) = 10.185938 [THz] = 339.766315 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9000/dynmat8:
omega( 3) = 10.185938 [THz] = 339.766315 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat1:
omega( 1) = -0.590362 [THz] = -19.692343 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat1:
omega( 2) = -0.590362 [THz] = -19.692343 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat1:
omega( 3) = -0.590362 [THz] = -19.692343 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat2:
omega( 1) = -18.238237 [THz] = -608.362092 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat2:
omega( 2) = -14.917871 [THz] = -497.606611 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat2:
omega( 3) = -5.360685 [THz] = -178.813195 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat3:
omega( 1) = 5.116022 [THz] = 170.652121 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat3:
omega( 2) = 6.910191 [THz] = 230.499164 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat3:
omega( 3) = 9.840788 [THz] = 328.253358 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat4:
omega( 1) = -17.878327 [THz] = -596.356802 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat4:
omega( 2) = -14.055044 [THz] = -468.825819 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat4:
omega( 3) = 4.075301 [THz] = 135.937407 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat5:
omega( 1) = -20.413130 [THz] = -680.908710 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat5:
omega( 2) = -20.309403 [THz] = -677.448775 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat5:
omega( 3) = -20.309403 [THz] = -677.448775 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat6:
omega( 1) = -18.153469 [THz] = -605.534553 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat6:
omega( 2) = -13.491302 [THz] = -450.021402 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat6:
omega( 3) = 7.301280 [THz] = 243.544500 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat7:
omega( 1) = -19.842973 [THz] = -661.890323 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat7:
omega( 2) = -19.842973 [THz] = -661.890323 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat7:
omega( 3) = -19.842973 [THz] = -661.890323 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat8:
omega( 1) = 10.185085 [THz] = 339.737862 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat8:
omega( 2) = 10.185085 [THz] = 339.737862 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">9500/dynmat8:
omega( 3) = 10.185085 [THz] = 339.737862 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat1:
freq ( 1) = -0.590365 [THz] = -19.692448 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat1:
freq ( 2) = -0.590365 [THz] = -19.692448 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat1:
freq ( 3) = -0.590365 [THz] = -19.692448 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat2:
freq ( 1) = -18.238245 [THz] = -608.362357 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat2:
freq ( 2) = -14.917869 [THz] = -497.606564 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat2:
freq ( 3) = -5.360684 [THz] = -178.813180 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat3:
freq ( 1) = 5.116023 [THz] = 170.652156 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat3:
freq ( 2) = 6.910189 [THz] = 230.499110 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat3:
freq ( 3) = 9.840795 [THz] = 328.253573 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat4:
freq ( 1) = -17.878328 [THz] = -596.356839 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat4:
freq ( 2) = -14.055079 [THz] = -468.826956 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat4:
freq ( 3) = 4.075245 [THz] = 135.935550 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat5:
freq ( 1) = -20.413139 [THz] = -680.909014 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat5:
freq ( 2) = -20.309404 [THz] = -677.448789 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat5:
freq ( 3) = -20.309404 [THz] = -677.448789 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat6:
freq ( 1) = -18.153472 [THz] = -605.534658 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat6:
freq ( 2) = -13.491303 [THz] = -450.021432 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat6:
freq ( 3) = 7.301284 [THz] = 243.544606 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat7:
freq ( 1) = -19.842972 [THz] = -661.890313 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat7:
freq ( 2) = -19.842972 [THz] = -661.890313 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat7:
freq ( 3) = -19.842972 [THz] = -661.890313 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat8:
freq ( 1) = 10.185084 [THz] = 339.737838 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat8:
freq ( 2) = 10.185084 [THz] = 339.737838 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10000/dynmat8:
freq ( 3) = 10.185084 [THz] = 339.737838 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat1:
freq ( 1) = -0.590364 [THz] = -19.692432 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat1:
freq ( 2) = -0.590364 [THz] = -19.692432 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat1:
freq ( 3) = -0.590364 [THz] = -19.692432 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat2:
freq ( 1) = -18.238223 [THz] = -608.361647 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat2:
freq ( 2) = -14.917870 [THz] = -497.606597 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat2:
freq ( 3) = -5.360684 [THz] = -178.813170 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat3:
freq ( 1) = 5.116022 [THz] = 170.652112 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat3:
freq ( 2) = 6.910191 [THz] = 230.499148 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat3:
freq ( 3) = 9.840786 [THz] = 328.253285 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat4:
freq ( 1) = -17.878328 [THz] = -596.356829 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat4:
freq ( 2) = -14.055010 [THz] = -468.824685 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat4:
freq ( 3) = 4.075346 [THz] = 135.938912 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat5:
freq ( 1) = -20.413145 [THz] = -680.909226 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat5:
freq ( 2) = -20.309403 [THz] = -677.448780 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat5:
freq ( 3) = -20.309403 [THz] = -677.448780 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat6:
freq ( 1) = -18.153472 [THz] = -605.534649 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat6:
freq ( 2) = -13.491302 [THz] = -450.021408 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat6:
freq ( 3) = 7.301281 [THz] = 243.544530 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat7:
freq ( 1) = -19.842973 [THz] = -661.890327 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat7:
freq ( 2) = -19.842973 [THz] = -661.890327 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat7:
freq ( 3) = -19.842973 [THz] = -661.890327 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat8:
freq ( 1) = 10.185084 [THz] = 339.737839 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat8:
freq ( 2) = 10.185084 [THz] = 339.737839 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">10500/dynmat8:
freq ( 3) = 10.185084 [THz] = 339.737839 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat1:
freq ( 1) = -0.590368 [THz] = -19.692544 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat1:
freq ( 2) = -0.590368 [THz] = -19.692544 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat1:
freq ( 3) = -0.590368 [THz] = -19.692544 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat2:
freq ( 1) = -18.238164 [THz] = -608.359663 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat2:
freq ( 2) = -14.917869 [THz] = -497.606558 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat2:
freq ( 3) = -5.360686 [THz] = -178.813223 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat3:
freq ( 1) = 5.116021 [THz] = 170.652098 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat3:
freq ( 2) = 6.910193 [THz] = 230.499225 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat3:
freq ( 3) = 9.840788 [THz] = 328.253370 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat4:
freq ( 1) = -17.878328 [THz] = -596.356825 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat4:
freq ( 2) = -14.055063 [THz] = -468.826451 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat4:
freq ( 3) = 4.075210 [THz] = 135.934363 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat5:
freq ( 1) = -20.413252 [THz] = -680.912796 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat5:
freq ( 2) = -20.309404 [THz] = -677.448789 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat5:
freq ( 3) = -20.309404 [THz] = -677.448789 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat6:
freq ( 1) = -18.153474 [THz] = -605.534704 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat6:
freq ( 2) = -13.491302 [THz] = -450.021399 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat6:
freq ( 3) = 7.301282 [THz] = 243.544563 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat7:
freq ( 1) = -19.842972 [THz] = -661.890317 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat7:
freq ( 2) = -19.842972 [THz] = -661.890317 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat7:
freq ( 3) = -19.842972 [THz] = -661.890317 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat8:
freq ( 1) = 10.185085 [THz] = 339.737859 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat8:
freq ( 2) = 10.185085 [THz] = 339.737859 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">11000/dynmat8:
freq ( 3) = 10.185085 [THz] = 339.737859 [cm-1]</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"><br>
</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"><br>
</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">$ cat pw.in</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"><br>
</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">&CONTROL</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> calculation
= 'scf'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> outdir =
'./out/'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> prefix =
'aiida'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> pseudo_dir
= './pseudo/'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> restart_mode
= 'from_scratch'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> verbosity
= 'high'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">/</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">&SYSTEM</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> degauss =
1.0000000000d-02</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> ecutrho =
3.2000000000d+02</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> ecutwfc =
4.0000000000d+01</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> ibrav = 0</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> nat = 1</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> nspin = 2</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> ntyp = 1</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> occupations
= 'smearing'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> smearing =
'marzari-vanderbilt'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> starting_magnetization
= 3.6000000000d-01</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">/</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">&ELECTRONS</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> conv_thr =
1.0000000000d-10</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> mixing_beta
= 2.0000000000d-01</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">/</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">ATOMIC_SPECIES</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">Fe
55.845 Fe.pbe-spn-rrkjus_psl.0.2.1-tested-pslib030.UPF</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">ATOMIC_POSITIONS
angstrom</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">Fe
0.0000000000 0.0000000000 0.0000000000</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">K_POINTS
automatic</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">6 6 6 0 0 0</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">CELL_PARAMETERS
angstrom</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">
1.4167999999 1.4167999999 1.4167999999</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">
-1.4167999999 1.4167999999 1.4167999999</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">
-1.4167999999 -1.4167999999 1.4167999999</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"><br>
</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"><br>
</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">$ cat ph.in</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"><br>
</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">AiiDA
calculation</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">&INPUTPH</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> fildyn =
'dynmat'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> iverbosity
= 1</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> ldisp =
.true.</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> nq1 = 4</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> nq2 = 4</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> nq3 = 4</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> outdir =
'./out/'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> prefix =
'aiida'</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"> tr2_ph =
1.0000000000d-16</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo">/</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"><br>
</font></div>
<div><font class="x_x_Apple-style-span" face="Menlo"><br>
</font></div>
<div>
<div style="word-wrap:break-word">
<div>-- </div>
<div>Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (Bâtiment MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
</div>
<br>
</div>
<br class="x_Apple-interchange-newline">
<br class="x_Apple-interchange-newline">
</div>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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</blockquote>
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