[QE-users] Problem using ph.x with DFPT+U in QE 6.4(.1)

[Shenli Zhang]

Dear all,

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).
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.

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.

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.

Thank you so much!

Shenli Zhang
Postdoc at University of Chicago

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