Dear Paolo and QE Users Actually, I had checked it. The issue is that in QE. ver. 5.0.3 ( k-resolved calculation ) my input files worked without any problem, but whenever I use ver. 5.1.1 or 5.1.2 ( both k-resolved and fatban calculation), after getting successful scf and band calculations, and when I run projwfc.x, I face "forrtl: severe (174): SIGSEGV, segmentation fault occurred" error. To overcome this problem, I used "ulimit -s unlimited" but it wasn't useful too. Then, I decided to start with PP/example/example02/run_example (because it works without any problem) and apply the change (nspin = 2 - - > noncolin=.true. angle1(1)=0, angle2(1)=0,) to check whether projwfc.x works with noncolin option or not. But this time I got the following error:
Calling projwave_nc ....
----------------------------------------------------------
Error in routine projwave_nc (1):
cannot symmetrize
-----------------------------------------------------------
I'm not an expert and the only one I noticed was that projwfc.f90 has
changed in the QE. 5.1.1 and 5.1.2.
My input files (Pbands) are attached. I used mpif90 (openmpi+ifort) and MKL
to compile and I ran the codes in parallel mode.
Sorry to take your time.
Best regards
Mohammad Sandoghchi
------------------------------
PhD student
Department of Physics
Sharif University of Technology
Tehran, Islamic Republic of Iran
Pbands
Description: Binary data
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