IRC not going to reactants
Hello everyone,
I am running an IRC calculation starting from a TS optimised with the improved dimer. I already checked that it has only one imaginary frequency, so it is the correct TS. When setting up the IRC calculation using VASP 5.4.4 I use the following keywords:
Code: Select all
irc settings
IBRION=40 ! use the irc method as optimization engine
IRC_DIRECTION = -1
IRC_STOP = 40
IRC_VNORM0 = 0.0005
ionic relaxation options
EDIFFG = -0.01 ! if negative, relax until forces are below this value (in eV/A) use high values when running NEB
ISIF = 2
NSW = 5000 ! Number of relaxation steps
POTIM = 0.02
IVDW = 12
Despite the IRC_DIRECTION being set to -1, when opening the XDATCAR with a visualisation software, the geometry follows the reaction coordinate towards the products rather than going back to the reactants.
Moreover, when doing 'grep IRC OUTCAR' all the reaction coordinate points have positive values, almost like the code did not read the IRC_DIRECTION value.
I tried changing IRC_VNORM0 to a different value (0.002) but the geometry is still following the reaction coordinate in the other direction.
Any suggestion?