Transition State Calculations
Posted: Mon Jul 04, 2005 9:30 pm
Hi everyone,
I am not able 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 two
subdirectories named 01 and 02
SYSTEM = Elastic Band Method
LSCALAPACK= .FALSE.
IBRION=3
POTIM=0.0
ISYM=0
ICHAIN=2
IMAGES=2
But it did not work
It instead says
hus no job control in this shell.
master mpi start node is dirac
nodes are:
dirac
langmuir
nodecount is 2
vasp.4.6.20 12Dec03 complex
ERROR: the following files does not exist POSCAR
Thank you.
I am not able 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 two
subdirectories named 01 and 02
SYSTEM = Elastic Band Method
LSCALAPACK= .FALSE.
IBRION=3
POTIM=0.0
ISYM=0
ICHAIN=2
IMAGES=2
But it did not work
It instead says
hus no job control in this shell.
master mpi start node is dirac
nodes are:
dirac
langmuir
nodecount is 2
vasp.4.6.20 12Dec03 complex
ERROR: the following files does not exist POSCAR
Thank you.