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Dear all,<div><br></div><div>I am trying to calculate the electron phonon coupling using EPW... I am trying to do a test for monographene with only 2 points in the phonon grid (Gamma point and another point). However when I am executing epw.x I am getting the error:</div><div><br></div><div>"<span style="font-family: 'Courier New'; font-size: 10pt; ">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">
from wannierize : error # 1<br>
inconsistent nscf and elph
k-grids<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping....</span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""><br></span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">I am not sure what that means and how should the nscf and elph k grids be related? My input related to the grids is:</span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""><br></span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">"</span><span lang="PT-BR" style="font-size: 10pt; font-family: 'Courier New'; "> </span><span style="font-size: 10pt; font-family: 'Courier New'; "> </span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nk1
= 40<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nk2
= 40 <----------------used in NSCF calculations in epw<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nk3
= 1<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> </span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nq1
= 2<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nq2
= 2 <-----------------2 X 2 X 1 phonon grid used in ph.x<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nq3
= 1<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> <o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nkf1
=40<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nkf2
=40 <-------------------electronic k grid for electron interpolation?<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nkf3
=1<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> </span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nqf1 =8<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> nqf2 =8 <-------------------phononic q grid for phonon interpolation<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">
nqf3 =1<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> </span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> /<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> 2 cartesian<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> 0.0000000
0.0000000 0.0000000 0.0037500
<o:p></o:p></span></p>
<p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""> 0.0000000
-0.5773503 0.0000000 0.0012500"<o:p></o:p></span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""><br></span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""><br></span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">Thank you very much</span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New""><br></span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">E Mouj</span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">University of Notts</span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">NG7 2RD</span></p><p class="MsoPlainText"><span lang="PT-BR" style="font-family:"Courier New"">UK</span></p> </div></body>
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