neb/cineb calculation problem

[zhang]

Hello everyone,

I used vtst-tool to calculate the diffusion barrier. Nebmake.pl was used to creat one transition state. After calculation finished, the nebresults.pl was used to get the data. But the ‘illegal division by zero at /bin/nebresults.pl line 70.’, ‘mv : can not stat ‘vaspout1.eps’:No such file or directory’ and ‘cat : exts.dat: No such file or directory’ were printed on the screen.

Any help or suggestion is really appreciated.

Email:zhangweiqi1989@126.com

Best regards!!

[graeme]

You need to have the vtstcode linked into your vasp binary for all the scripts to work.

But also, your initial and final states appear to be the same so that all three images have the same energy and there is no barrier.

[zhang]

I have used the new initial and final states. But the same results appears.

I also linked the vtstcode to vasp again, but vaspvtst can not run.

Attachment is the results.

[graeme]

Check the message at the end of the ??/OUTCAR files:

Must set IOPT = 3 or 7 when using ISIF = 3
Alternatively, use the vasp optimizers

I don't know why you have ISIF 3 set, but unless you really know what you are doing (i.e., using the solid state NEB) switch ISIF to 2 and it should run.