some problem with NEB

Vasp transition state theory tools

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ice_rain
Posts: 6
Joined: Fri Apr 03, 2009 1:35 am

some problem with NEB

Post by ice_rain »

I use the NEB to calcuate one image with two nodes, the vasp code gives me the warning message following

running on 2 nodes
each image running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.28 25Jul05 complex
01/POSCAR found : 2 types and 6 ions
LDA part: xc-table for Pade appr. of Perdew
ERROR: the following files does not exist 03/POSCAR
00/POSCAR found : 2 types and 6 ions
ERROR: the following files does not exist 03/POSCAR

And my INCAR file :

SYSTEM=NEB
ENCUT=270.0

SPRING=-5
IMAGES=4
ICHAIN=0
LCLIMB=.TRUE.
POTIM=0.1

electronic relaxation
EDIFF=1e-04
IALGO=8
ISMEAR= 1

spins
ISPIN=2

ionic relaxation
IBRION=2
NSW=20
EDIFFG=-1e-02
NPAR=1 or 2

Please give me some advice , thanks for your help .
graeme
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Re: some problem with NEB

Post by graeme »

you have images set to 4 in the incar
ice_rain
Posts: 6
Joined: Fri Apr 03, 2009 1:35 am

Re: some problem with NEB

Post by ice_rain »

sorry , I give the wrong INCAR file , but when I correct the images to 1 , I got the same problem ----one image only run one node . Now I think that there must be something wrong with mympich2. Thank you for your reply . Best wishes !!
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