Queries about input and output files, running specific calculations, etc.
Moderators: Global Moderator, Moderator
-
ziqi_yin
- Newbie
- Posts: 1
- Joined: Wed Jul 06, 2022 12:52 am
#1
Post
by ziqi_yin » Sun Oct 27, 2024 2:31 am
I'm running DFTP on 280 CPUs with 1024.0GB mem. VASP stop with following error
internal error in: hamil_lrf.F at line: 815
LRF_HAMIL internal error: the vector H(1)-e(1) S(1) |phi(0)> is not |
| orthogonal to |phi(0)> (-0.126, 0.008) 0.056
I have attached my input files
Best regards,
Ziqi
You do not have the required permissions to view the files attached to this post.
-
jonathan_lahnsteiner2
- Global Moderator
- Posts: 215
- Joined: Fri Jul 01, 2022 2:17 pm
#2
Post
by jonathan_lahnsteiner2 » Mon Oct 28, 2024 8:15 am
Dear Ziqi Yin,
This seems to be a problem in the electronic optimization algorithm. Have you already tried using a different optimization algorithm. Please try to remove the IALGO tag from your INCAR file and set ALGO = All.
All the best Jonathan