why no stdout write out for 01 during NEB?

Message

Tiger-paw · #1 Post by **Tiger-paw** » Tue Nov 03, 2009 7:11 am

(1) My NEB calculation converged, and found that stdout is write out for all images but 01.

(2) also, not sure about this

NEB: the previous image is higher in energy: T
NEB: the next image is higher in energy : T
NEB: image is at an extrema
NEB: diff energy (min, max): 0.424918 1.319691

is this the transition state? what does "diff energy (min max)" mean
?

my INCAR is:

VOSKOWN=1
ISYM=0

LWAVE=.FALSE.
LCHARG=.FALSE.

ISTART=0
ICHARG=2
ALGO=fast
PREC=HIGH

LPLANE = .TRUE.
NPAR = 4
LSCALU = .FALSE.
NSIM = 4

ENCUT=520
ISMEAR=1
SIGMA=0.2

LREAL=Auto

NSW=200
POTIM=0.05
FF=1E-5
MAXMIX=40

IBRION=1
NFREE=2
ICHAIN=0
SPRING = -5
IMAGES = 4
EDIFF=0.0001
EDIFFG=0.001
LCLIMB=.TRUE.

alex · #2 Post by **alex** » Tue Nov 03, 2009 9:08 am

check the mail on the server

alex

Tiger-paw · #3 Post by **Tiger-paw** » Tue Nov 03, 2009 6:30 pm

what do you mean?

alex · #4 Post by **alex** » Wed Nov 04, 2009 10:13 am

type on your master node "mail" and check, if the queueing system sends the stderr/out as email ...

graeme · #5 Post by **graeme** » Wed Nov 04, 2009 3:36 pm

With regards to (2), the message is saying that the neighboring images are both higher in energy, so that this image is a minimum along the path. The diff energy values are the magnitudes of the energy differences to the neighboring images. These values are used to calculate the tangent at extrema.