UT theoretical chemistry code forum

It looks like there is something wrong with your submission script.
akmc_submit.pl is the mandatory name for submitting jobs to the queue in cluster computers.
You can do the following checking:
in the min folder just created by the script, try to submit the job directly from there by hand:
type ...

[quote="buber"]Quick question: I set up the DISPLACECAR_sp file to have two moving atoms. In the dimer displacements it makes, it seems that only one is displaced at a time. Is that what is meant to happen, or have I messed something up?[/quote]

Right now we are displacing atoms within a radius ...

Hey there, please try the following script. I hope it will work this time.

eval '(exit $?0)' && eval 'exec perl -S $0 ${1+"$@"}' && eval 'exec perl -S $0 $argv:q' if 0;
#;-*- Perl -*-
use FindBin qw($Bin);
use lib "$Bin";
use Vasp;

$rcut=0.1;
if(@ARGV>0) {$rcut=$ARGV[0];}
chomp($folder=`ls -d [0-9 ...

Could you post your POSCAR files in the neb folder 01 and 02?

Hello aakbarz, the function we used is part of the akmc script. I just wrapped it into a simple perl script so that you can use it independently.
uasge:
1. copy the script lines into a file and name the file as "neb_pushapart.pl"
2. put the file into the same directory as "nebmake.pl" resides in.
3 ...