How should I make a POSCAR file using NEB?

Message

matylove · #1 Post by **matylove** » Tue Jul 15, 2008 11:54 am

I'm calculating Oxygen migration and using NEB.
I made initial POSCAR and final POSCAR.
But I'm very wondering how can I make the other POSCAR files. I want to make 7Images.
Please help me~~ thank you.

#2 Post by **admin** » Tue Jul 15, 2008 2:11 pm

this is most easily done by a short program or script which interpolates the positions of all atoms between the initial and the final step. Please note that the interpolated atoms should stay on 'the same side' of the cell: Due to the periodic boundary conditions, -0.1 is the same as +0.9, but of course the path of the migtating atom would be completely different depending on whether it moves
from -0.1 --> +0.1 or
from +0.9 --> +0.1!

matylove · #3 Post by **matylove** » Wed Jul 16, 2008 11:22 am

thank you..
I have a problem when I'm making POSCARs with interpolate POSCAR.
there is following error message.

/home/lbu/IMAGE/interpolatePOSCAR: line 74: syntax error: unexpected end of file

Please let me how to use interpolatePOSCAR
I'm looking forward to your advice.

#4 Post by **admin** » Wed Jul 16, 2008 4:37 pm

please check if the script is ok or if it was corrupted, the error indicated that one of the nestings is not closed properly.