Ben Kincaid

Hello Paul, This was one of two or so that didn’t work immediately with my automated script process. When I investigated it I noticed that it used p as the...

I forgot to mention, I had to remove one of the tested states as it was failing to converge. That is why there are only 7 tested states in the...

The two ecps affected by the change in local channel are Al.ccECP.upf, and Si.ccECP.upf. I can revert them if that is more convenient, also for all but these two the...

I reversed the change to the two upfs. If someone could verify the energy is giving the old result, that would be very much appreciated.

I found what Kayahan mentioned. It was a section of the UPF I wasn't aware needed changing. Fixing it should be as easy as copying what I have done in...

Sorry for the delayed response. I was looking up and down for a spec to explicitly follow, but it seems that quantum espresso has removed their specification for UPF_v1. On...

Opium doesn't ever show the second of any l channel. It only does the first in my experience. Adding to what Gani mentioned, the place to check for the expected...

@djstaros I have just finished a pull request that should correct the issues with the files as well as remove the unnecessary .man files as suggested by @aannabe.

Hello, I realize deeperwin is not the newest or most sophisticated ansatz available, I was just going through and doing comparison testing between the ones available to see their relative...