Transition State Calculations

Queries about input and output files, running specific calculations, etc.


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anagaw
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Transition State Calculations

#1 Post by anagaw » 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.
Last edited by anagaw on Mon Jul 04, 2005 9:30 pm, edited 1 time in total.

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Transition State Calculations

#2 Post by admin » Tue Jul 05, 2005 2:34 pm

---> forum 'Installations'
please be careful to post your questions in an appropriate forum!
Last edited by admin on Tue Jul 05, 2005 2:34 pm, edited 1 time in total.

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