Hi Folks,I installed a new i9-13900k and I was just curious to see how the P cores and E cores compared. I did an SCF of a phyllosilicate using each and I find that it converges nicely in all cases but that the number of iterations to reach convergence is different. I’m just curious why.Run on th
Dear Malika,
the Fock exchange (also known as exact exchange) included in PBE0 is
very computationally intensive, it is unlikely that you'll be able to
run it on a laptop.
kind regards
On 01/03/2023 22:30, Battal Malika wrote:
Hello,
I noticed that bandgap of ZnO is underestimated when usi
Hello,
I noticed that bandgap of ZnO is underestimated when using GGA. It seems like
PBE0 is the most accurate methode in my case to find a value close to the
experimental one. Neverthless I don't know how to use it and how much time i'll
need to run it in a laptop with 8 processors.
Can you ple
Which value of ibrav we should use for a hexagonal system with slightly
broken symmetry.
Regards
Prarena
Research scholar, IIT Ropar
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