getting "WARNING: Sub-Space-Matrix is not hermitian in DAV" in relax

Queries about input and output files, running specific calculations, etc.


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bhargabkakati
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getting "WARNING: Sub-Space-Matrix is not hermitian in DAV" in relax

#1 Post by bhargabkakati » Tue Oct 29, 2024 2:37 pm

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

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jonathan_lahnsteiner2
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Re: getting "WARNING: Sub-Space-Matrix is not hermitian in DAV" in relax

#2 Post by jonathan_lahnsteiner2 » Tue Oct 29, 2024 4:24 pm

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


bhargabkakati
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Re: getting "WARNING: Sub-Space-Matrix is not hermitian in DAV" in relax

#3 Post by bhargabkakati » Wed Oct 30, 2024 4:52 am

Thank you for the suggestion. I will try this way and report if I encounter any further errors/warnings


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