A question in CI-NEB runing
Posted: Tue May 11, 2010 1:06 am
Dear Sir,
When I use the following parameters in INCAR, I find that in one image the forces on atoms are abnormal (very large), and in others the forces are normal. Can the calcualtion be continued or restarted by using a more conservative POTIM (<0.1)?
I'm looking forward to your kind reply!
Thanks!
SYSTEM=NEB
ENCUT=340
LCLIMB=.True.
SPRING=-5
IMAGES=5
POTIM=0.1
electronic relaxation
EDIFF=1e-04
ISMEAR= 1
ionic relaxation
IBRION=3
NSW=1000
EDIFFG=-5e-02
NPAR=1
IALGO = 48
LWAVE = .FALSE.
When I use the following parameters in INCAR, I find that in one image the forces on atoms are abnormal (very large), and in others the forces are normal. Can the calcualtion be continued or restarted by using a more conservative POTIM (<0.1)?
I'm looking forward to your kind reply!
Thanks!
SYSTEM=NEB
ENCUT=340
LCLIMB=.True.
SPRING=-5
IMAGES=5
POTIM=0.1
electronic relaxation
EDIFF=1e-04
ISMEAR= 1
ionic relaxation
IBRION=3
NSW=1000
EDIFFG=-5e-02
NPAR=1
IALGO = 48
LWAVE = .FALSE.