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 akm...

[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 r...

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=$A...

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&...