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<p class="MsoNormal"><span style="font-size:11.0pt">Dear all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I’m testing phonon calculations using ph.x with DFPT+U from QE 6.4, however the calculation always stops at the line “Calculating the dnsorth_cart matrix…” with an output error “forrtl: severe (174): SIGSEGV,
segmentation fault occurred” (Input and output attached).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I ran my system without U successfully and also I ran the LiCoO2 +U example successfully on the machine. The only difference I can think of between my input file and the example file is the unit cell shape
(I also tried the rrkjus pseudopotentials as in the example and it still didn’t work). I’m not sure where is the problem and how to fix it.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I also tried with QE 6.4.1, but with this version, I couldn’t even run the LiCoO2+U example successfully. The phG.out file stops at the “Check: negative core charge= -0.000017”, and the output error says:
forrtl: severe (24): end-of-file during read, unit 99, file wfc8.dat. But the scf calculation ends normally. So I’m not sure what is the problem here.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Attached are input and output files for my system LCO using QE 6.4, and the files of LiCoO2 example using QE 6.4.1.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thank you so much!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Shenli Zhang<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Postdoc at University of Chicago<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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