SS-neb

Vasp transition state theory tools

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debs
Posts: 1
Joined: Tue Feb 25, 2014 10:53 am

SS-neb

Post by debs »

Hi all,
I am new to NEB calculation. I am trying to do ss-neb calculation using vasp4.6 but the program get terminated and it shows the following message:
running on 8 nodes
each image running on 8 nodes
distr: one band on 4 nodes, 2 groups
vasp.4.6.36 17Feb09 complex
ERROR: the following files does not exist 01/POSCAR
My INCAR file is given below:

SYSTEM = TiO2
NWRITE = 1
ISTART = 0

ENCUT = 400
PREC = HIGH
EDIFF = 1E-05
EDIFFG = -1E-03

LCORR = T
IBRION = 3
NSW = 100
ISYM = 0

ISMEAR = 0; SIGMA = .01
IALGO = 38
LDIAG = T
LREAL = F

LNEBCELL = T
ISIF=3
IOPT =3
NPAR = 2
IMAGES = 1
SPRING = -5
LCLIMB = T

I have kept initial and final POSCAR file in 00 and 02 folder. I do not understand the problem. Please help me.
graeme
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Posts: 2260
Joined: Tue Apr 26, 2005 4:25 am
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Re: SS-neb

Post by graeme »

You can use the nebmake.pl script to generate an initial linear path. This will provide the missing 01/POSCAR file.
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