Hi Sabya,
I changed two of my elements to ONCV, but one is still PAW, because I didn’t find fully-relativistic ONCV/NC potential for rare-earth element. This is same as my original attached file. I redid the calculation and still doesn’t work. I also tried USPP potential and has same problem with PAW (Not sure why I can’t attach extra file during edit).
To check NC potential, I ran Pb wSOC example which uses NC pseudopotential, and it works.
So looks like EPW6.0 doesn’t support PAW and USPP pseudopotential which caused the problem I have, but previous version like EPW5.8.1 supports? (The attachment epw 5.8 is the same input/ouput I attached at first).
I mainly want to use the q-point parallelization feature in v6.0, which could speed up the calculation a lot. Other results should be same. So in my case, where there’s no NC/ONCV pseudopotential for rare-earth element, is there a way to use EPW6.0 or I can only use the previous versions?
Best,
Yujia
epw 5.8.zip (188 KB)
example-pb.zip (31.2 KB)
my material.zip (205 KB)