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<p class=MsoPlainText>Dear all,<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Further to my previous email, here are some more details:<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>I have been running tests for phonon calculations by
splitting up the modes for each q-point using start_irr and last_irr input
parameters (an example of the input file used for the Gamma-point is given
below). I was able to obtain the correct frequencies at each q-point by
collecting all data-file.xml.#iq.#irr files in one directory and running ph.x
one last time. <o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>As a final step I was planning to run an electron-phonon
calculation. The problem I encountered was that at the end of a phonon
calculation performed as described above I do not have a correct deformation
potential file (a different *.dv1 file is obtained depending on the start_irr
and last_irr parameters). I noticed that for the calculation where last_irr is
equal to the last irreducible representation the *.dv1 file has the same size
as the one from a calculation performed over all representations at once.
However, the electron-phonon parameters obtained using these two files are very
different. Is there a way I could recover the correct deformation potential at
the end of an irreducible-split phonon calculation?<o:p></o:p></p>
<p class=MsoPlainText> <o:p></o:p></p>
<p class=MsoPlainText>&inputph<o:p></o:p></p>
<p class=MsoPlainText> tr2_ph=1.0d-14,<o:p></o:p></p>
<p class=MsoPlainText> prefix='c',<o:p></o:p></p>
<p class=MsoPlainText> fildvscf='dv',<o:p></o:p></p>
<p class=MsoPlainText> amass(1)=12.011,<o:p></o:p></p>
<p class=MsoPlainText> outdir='./',<o:p></o:p></p>
<p class=MsoPlainText> fildyn='c.dyn',<o:p></o:p></p>
<p class=MsoPlainText> trans=.true.,<o:p></o:p></p>
<p class=MsoPlainText> lnscf=.true.,<o:p></o:p></p>
<p class=MsoPlainText> strart_irr=1,<o:p></o:p></p>
<p class=MsoPlainText> last_irr=3<o:p></o:p></p>
<p class=MsoPlainText> /<o:p></o:p></p>
<p class=MsoPlainText> 0.000000000 0.000000000 0.000000000<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Thank you for your help.<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Sheena Shah<o:p></o:p></p>
<p class=MsoPlainText><a href="mailto:Sheena.shah@materials.ox.ac.uk">sheena.shah@materials.ox.ac.uk</a><o:p></o:p></p>
<p class=MsoPlainText>University of Oxford<o:p></o:p></p>
<p class=MsoNormal><span style='color:#1F497D'><o:p> </o:p></span></p>
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