Hi,
I am using the HSE06 hybrid functional on uranium mononitride bulk structure and the simulation hangs before the first electronic step - this doesn't change over a 24 hour period in the simulations that I have tested. I have attached all the input files as well as the OUTCAR and OSZICAR. I have no experience with hybrids (only GGAs and meta-GGAs) and I am still stuck even after reading the manual and other forum posts so your guidance would be greatly appreciated!
Thanks,
Will
HSE06 calculation doesn't start
Moderators: Global Moderator, Moderator
-
william_watson
- Newbie
- Posts: 7
- Joined: Tue Oct 18, 2022 11:58 am
HSE06 calculation doesn't start
You do not have the required permissions to view the files attached to this post.
-
pedro_melo
- Global Moderator
- Posts: 127
- Joined: Thu Nov 03, 2022 1:03 pm
Re: HSE06 calculation doesn't start
Dear william_watson,
I was able to start your calculation and run some SCF steps before it crashed using VASP 6.4.1. I am not sure at this point that this is due to the choice of functional and suspect that is related to the use of the Damped algorithm. I will look further into this issue, but meanwhile I suggest that you read about the NELMDL and Direct optimization, as these two seem very important for calculations involving metals.
Kind regards,
Pedro Melo
I was able to start your calculation and run some SCF steps before it crashed using VASP 6.4.1. I am not sure at this point that this is due to the choice of functional and suspect that is related to the use of the Damped algorithm. I will look further into this issue, but meanwhile I suggest that you read about the NELMDL and Direct optimization, as these two seem very important for calculations involving metals.
Kind regards,
Pedro Melo