NEB calculation
Posted: Mon May 12, 2014 6:42 pm
Hi everyone,
I am performing NEB calculation for the dissociation of CH4 on PtP2(100) surface. Calculation takes too much steps without converging. In fact, the geometries are changing (CH4 changes orientation and the first layer is deformed).
I started with INCAR :
EDIFFG=-0.03
IBRION=3
POTIM=0
IOPT=2
ICHAIN=0
LCLIMB=.FALSE.
IMAGES=8
Please help!!!!
I am performing NEB calculation for the dissociation of CH4 on PtP2(100) surface. Calculation takes too much steps without converging. In fact, the geometries are changing (CH4 changes orientation and the first layer is deformed).
I started with INCAR :
EDIFFG=-0.03
IBRION=3
POTIM=0
IOPT=2
ICHAIN=0
LCLIMB=.FALSE.
IMAGES=8
Please help!!!!