[QE-users] ph.x calculation keeps crashing

[Appleton, Robert J]

Hello,

I am trying to study the phonons of BaZrS. I was able to run the volume relax and the scf calculations using pw.x, but when I try to run the ph.x the code keeps crashing. The first two times I ran the ph.x the code would crash after about a week and it would create the .dyn0 file just fine, but when it creates the first dynamical matrix file (.dyn1) it would be empty and none of the other dyn matrix files would be created. The ph.out file just contained the different iterations but there were no error messages or information about the code crashing.

I tried adding new inputs to the ph.in file and I added:

Search_sym = .false.
Alpha_mix = 0.5
Nmix_ph = 5

After adding these inputs and running the ph.x again, this time it ran for much longer almost like 2 weeks. I thought I had fixed the issues because I was able to see that the first dynamical matrix, .dyn1, was created and is not empty. However, eventually it appears it did crash, because it created a file for the second dynamical matrix, .dyn2, but this time this file was empty.

At this point I am very unsure how to move forward. Was I on the right track by adjusting the inputs since I was able to run the code longer before crashing? I really need some advice because every time I try to change something an run it I have to wait so long before I see what effect the changes have made.

Any information would be useful thank you,

Robert Appleton
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