about the neb2dim.pl script

[hlzya]

Hi,

After a neb calculation, I run the vfin.pl to clean up the directory. Then, the neb2dim.pl script is used to setup a dimer run. However, the output is

" FORMING DIMER BETWEEN IMAGES 2 and 3

ZERO DISTANCE BETWEEN IMAGES AND"

and no directory named saddle_dimer is established.

I have downloaded the latest version of scripts and vasp4.6.34 is used.

Can someone tell me what is wrong?

Thanks.

Yi-An

[graeme]

If you send us a .tar.gz file of the NEB directory, we'll see what's going wrong.

[hlzya]

Hi,

This is the directory in which the script "vfin.pl" has been run.

Thanks.

Yi-An ZHU

[hlzya]

Hi,

This is the directory in which the script "vfin.pl" has been run.

Thanks.

Yi-An ZHU

[andri]

I had to add

use FindBin qw($Bin);
use lib "$Bin";

to the top of the script.

I also made the (unnecessary) following change.

$d12 = `$Bin/dist.pl $d1/POSCAR $d2/POSCAR` ;
# open (DIST, "$Bin/dist.pl $d1/POSCAR $d2/POSCAR |") ;
# $d12 = <DIST> ; close DIST ;

If it works, report back and it will be added to the repository.

[hlzya]

Hi,

Yes. Now it works. Thank you.

Yi-An