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getting "WARNING: Sub-Space-Matrix is not hermitian in DAV" in relax
Posted: Tue Oct 29, 2024 2:37 pm
by bhargabkakati
Hello,
I am trying to relax my system and I am getting this warning "WARNING: Sub-Space-Matrix is not hermitian in DAV". I have tried changing ALGO (48, 38, Normal, Fast, VeryFast), and also I have tried changing LSCALAPACK to .FALSE. but I am getting the same warning. I have attached here the INCAR, POSCAR, POTCAR, OUTCAR and the slurm-638.out file. Any help regarding this will be highly appreciated.
Thanks
Re: getting "WARNING: Sub-Space-Matrix is not hermitian in DAV" in relax
Posted: Tue Oct 29, 2024 4:24 pm
by jonathan_lahnsteiner2
Dear bhargabkakati,
Could you try using ALGO=ALL this usually is the most reliable algorithm when it comes to convergence issues. Also take a look at this vasp wiki page. At the bottom of the page you will find a section
What can one do when convergence is bad
I hope this helps to solve your issue.
All the best Jonathan
Re: getting "WARNING: Sub-Space-Matrix is not hermitian in DAV" in relax
Posted: Wed Oct 30, 2024 4:52 am
by bhargabkakati
Thank you for the suggestion. I will try this way and report if I encounter any further errors/warnings