UT theoretical chemistry code forum

I have changed the input file according to your suggestion, but it seems that the calculation still coverge slowly...

You can get my input files and the output file through below address . It is about 37M.

Thanks a lot.

[admin note] the original link didn't work. The files for the run can be ...

I want to calculate a surface reaction between two small molecules. Below it my input file:

SYSTEM = surface reaction

LREAL = .TRUE.
PREC = Norm
EDIFF = 1E-04
EDIFFG = -0.03
NELMIN = 6
ISPIN = 2
VOSKOWN = 1

ISMEAR = 1
SIGMA = 0.01

ICHAIN = 0
LCLIM = .TRUE.
SPRING = -5
IMAGES = 8

ISIF = 0
POTIM ...