UT theoretical chemistry code forum

Hello Professor Henkelman,

I have modified slightly what I am doing with these calculations and will report if this makes a difference.

I have reduced my unit cell from the original 181 atoms to 110. This has reduced the isolation of the molecule on silicon I am looking at but hopefully still ...

Thank you for the reply,

I will try your suggestion of increasing value of DRotMax to 10 and see if that makes any difference.

---Here is the INCAR File that I am running the Dimer calculations with---
System=Dimer

ISMEAR=0
SIGMA=0.05
PREC=Medium
ISPIN=2
MAXMIX=80
NFREE=10
ENCUT=275.0
NSW=30 ...

Hello,

I am attemtping to run some NEB/Dimer calculations with a large slab (181 atom total).
In order to make these calculations practical, I have been forced to add;
ALGO=FAST
LREAL=A
NSIM=4
to get any results at a reasonable time.
However I wonder what these settings will be doing to the code ...