question about dimer with VTST3.1

Vasp transition state theory tools

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dwyuan2015
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Joined: Thu Apr 09, 2015 8:12 am

question about dimer with VTST3.1

Post by dwyuan2015 »

Hi everyone,

I compiled vasp5.3.5 with VTST3.1.
However, when I run vasp with Dimer module, VASP is terminated. I checked the OUTCAR, and find the end of OUTCAR is
......
POSCAR: Titel of Simulation
positions in direct lattice
velocities in cartesian coordinates
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000

VTST: version 3.1, (03/28/14)

CHAIN: initializing optimizer

OPT: Using Conjugate-Gradient optimizer
OPT: CG, Init
OPT: CG, FDSTEP 0.005000
OPT: CG, MAXMOVE 0.200000

CHAIN: Read ICHAIN 2

POSCAR: Titel of Simulation
positions in direct lattice
velocities in cartesian coordinates
No initial velocities read in
CHAIN: Running the Dimer method


Could you help me to fix the problem?

thanks a lot !
graeme
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Joined: Tue Apr 26, 2005 4:25 am
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Re: question about dimer with VTST3.1

Post by graeme »

Check the end of your stdout file for errors. If you can't get to the bottom of it, please attach a tar.gz file of the input files so that we can debug the problem.
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