CNEB with vdW corrections
Posted: Sun Dec 14, 2014 6:34 am
code: vasp5.2, PBE+D2 calculation, CNEB
>nebef.pl
0 0.00000000 -670.54295300 0.00000000
1 0.03416700 -670.54117300 0.00178000 ! It shows the image 1 is at an extrema.
2 0.03161900 -670.54493200 -0.00197900
3 0.04730700 -670.56123200 -0.01827900
4 0.02543000 -670.58572300 -0.04277000
But, in the 02/OUTCAR:
NEB: the previous image is higher in energy: F
NEB: the next image is higher in energy : F
NEB: image is at an extrema
NEB: diff energy (min, max): 0.000095 0.005232
It seems that the the CNEB method is based on energy without vdW correction. What is the problem?
>nebef.pl
0 0.00000000 -670.54295300 0.00000000
1 0.03416700 -670.54117300 0.00178000 ! It shows the image 1 is at an extrema.
2 0.03161900 -670.54493200 -0.00197900
3 0.04730700 -670.56123200 -0.01827900
4 0.02543000 -670.58572300 -0.04277000
But, in the 02/OUTCAR:
NEB: the previous image is higher in energy: F
NEB: the next image is higher in energy : F
NEB: image is at an extrema
NEB: diff energy (min, max): 0.000095 0.005232
It seems that the the CNEB method is based on energy without vdW correction. What is the problem?