Page 1 of 1

question about dimer with VTST3.1

Posted: Thu Apr 09, 2015 8:26 am
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 !

Re: question about dimer with VTST3.1

Posted: Tue Apr 21, 2015 9:18 pm
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.