Calculation with extra unoccupied states getting killed

Problems running VASP: crashes, internal errors, "wrong" results.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jderiseis
Newbie
Newbie
Posts: 2
Joined: Thu Jun 13, 2024 3:19 pm

Calculation with extra unoccupied states getting killed

#1 Post by jderiseis » Fri Jun 21, 2024 7:55 pm

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.
VASP_kill.zip
\\
You do not have the required permissions to view the files attached to this post.

pedro_melo
Global Moderator
Global Moderator
Posts: 127
Joined: Thu Nov 03, 2022 1:03 pm

Re: Calculation with extra unoccupied states getting killed

#2 Post by pedro_melo » Mon Jun 24, 2024 1:44 pm

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

Post Reply