r2SCAN calculations consistently underestimating energy

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


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
rmz4ed
Newbie
Newbie
Posts: 15
Joined: Tue Apr 14, 2020 1:44 am

r2SCAN calculations consistently underestimating energy

#1 Post by rmz4ed » Fri Apr 04, 2025 1:40 pm

I am trying to run r2SCAN calculations for the first time. I ran SCAN calculations on the same structures and they result in almost identical total energies as those in Materials Project. However, when I try to run r2SCAN calculations by changing METAGGA = SCAN to METAGGA = r2SCAN, I get total energy values that are always significantly more positive by several eV than those in Materials Project. I am wondering whether my settings are correct or if I am making some error, so any advice is appreciated! I am attaching my INCAR file here:

ISMEAR = -5
SIGMA = 0.2
NSW = 100
IBRION = 2
ISIF = 3
EDIFFG = -1E-4
PREC = Accurate
ENCUT = 520
NCORE = 20
METAGGA = R2SCAN
ALGO = ALL
LASPH = .TRUE.
LDIAG = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.


marie-therese.huebsch
Full Member
Full Member
Posts: 240
Joined: Tue Jan 19, 2021 12:01 am

Re: r2SCAN calculations consistently underestimating energy

#2 Post by marie-therese.huebsch » Fri Apr 04, 2025 1:48 pm

The Materials Project share the input they used to produce the data. I think it is best to compare your input with theirs to see the difference.

Best regards,
Marie-Therese

Ps: You should not do structure optimization (IBRION=2, NSW>0) in combination with ISMEAR=-5. There is a big warning in the standard output. But that is true for either SCAN and R2SCAN.


Post Reply