Dear Aparajita,
Gryffindor said in Problem with restarting CPKS calculation:
I’m reaching out again regarding the CPKS step. After several attempts (and a fair bit of persistence!), I was finally able to complete the SCF calculations.
Good!
Gryffindor said in Problem with restarting CPKS calculation:
As per your previous suggestions, I ensured the SCF was converged beforehand, but unfortunately, the CPKS has never been able to finish successfully on my side.
Is there a reason for switching DIIS off in your CPKS calculation?
Also, you can change the convergence criterion for the CPKS with the TOLALPHA keyword. In your case, it may be enough to run it with:
CPKS TOLALPHA 2 ENDGryffindor said in Problem with restarting CPKS calculation:
Since I need these results quite urgently, I was wondering if you could try running it on your end to see if there's anything I'm missing?
I am afraid I can not. It is a huge calculation that you are running on 800+ atoms/cell and I do not have the computing power for this.