I'm currently working on obtaining the dielectric response of MoS2 thin films and I am running into issues when VASP enters the main loop when calculating the additional KS orbitals on top of the ground state. As far as I can tell all of my input files are good, but when the process enters the main loop I get the following error:
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 15 PID 3094 RUNNING AT n578
= KILLED BY SIGNAL: 9 (Killed)
Which I know means that my process is being killed on the computer end. Is there anything in my input that would cause this (memory issues?, etc etc).
I've attached my files, however, my WAVECAR is too large to attach---even when compressed.
\\
Calculation with extra unoccupied states getting killed
Moderators: Moderator, Global Moderator
-
jderiseis
- Newbie
- Posts: 2
- Joined: Thu Jun 13, 2024 3:19 pm
Calculation with extra unoccupied states getting killed
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: Calculation with extra unoccupied states getting killed
Dear jderiseis,
Could you try running your calculation, but with specifying an initial magnetic moment using the tag MAGMOM, wiki/index.php/MAGMOM? If nothing is set, VASP sets all values to 1, which is a ferromagnetic state. I do not think this is the right configuration for MoS2, whose ground state should not be magnetic.
Kind regards,
Pedro
Could you try running your calculation, but with specifying an initial magnetic moment using the tag MAGMOM, wiki/index.php/MAGMOM? If nothing is set, VASP sets all values to 1, which is a ferromagnetic state. I do not think this is the right configuration for MoS2, whose ground state should not be magnetic.
Kind regards,
Pedro