problem in NEB calculation
Posted: Thu Jul 17, 2008 1:24 am
Hello every one.
I am beginning to use the VASP code for Elastic Band Method calculations to find the transition states , Barrier. I would appreciate if any one tell me what the problems are.
I used the following just for two POSCARs which are written in five subdirectories named 00 01 02 03 and 04, the subdirectories 00 and 04 for reactant and product respectively and the others for intemediate.
i put also the files INCAR, POTCAR and KPOINTS
But it did not work.
he write:
vasp.4.6.34 12 Aug 08 complex
ERROR: the following files does not exist POSCAR.
can you help me by a solution of this problem.
My INCAR file:
SYSTEM = Elastic Band Method
IBRION=3
NPAR=4
IMAGES=3
SPRING=-5
NSIM=4
PREC=Accurate
ALGO=very fast
ENCUT=400
EDIFFG=0.001
ISMEAR=0
NSW=500
IBRION=1
POTIM=0.5
AMIX=0.2
BMIX=0.0001
SIGMA=0.8
LREAL=Auto
Tank you
I am beginning to use the VASP code for Elastic Band Method calculations to find the transition states , Barrier. I would appreciate if any one tell me what the problems are.
I used the following just for two POSCARs which are written in five subdirectories named 00 01 02 03 and 04, the subdirectories 00 and 04 for reactant and product respectively and the others for intemediate.
i put also the files INCAR, POTCAR and KPOINTS
But it did not work.
he write:
vasp.4.6.34 12 Aug 08 complex
ERROR: the following files does not exist POSCAR.
can you help me by a solution of this problem.
My INCAR file:
SYSTEM = Elastic Band Method
IBRION=3
NPAR=4
IMAGES=3
SPRING=-5
NSIM=4
PREC=Accurate
ALGO=very fast
ENCUT=400
EDIFFG=0.001
ISMEAR=0
NSW=500
IBRION=1
POTIM=0.5
AMIX=0.2
BMIX=0.0001
SIGMA=0.8
LREAL=Auto
Tank you