nebbarrier.pl strings and vasp 5.2.12
Posted: Fri Dec 09, 2011 10:58 am
hello,
I have run a NEB calculation and I am trying to generate the MEP curve with the nebbarrier.pl and the nebspline.pl, but as I can see I don't see this strings in the OUTCAR file that the nebbarrier.pl scripts requires: 'NEB: distance' and 'NEB: projections' (I had copy-paste this part from the script). Can anybody tell me if there are new strings in this new version of vasp, and which are they?
Thank you in advance.
$dist = `grep 'NEB: distance' $directories[$i]/OUTCAR|tail -1`;
$dist =~ s/\s+$//g;
@dist = split(/\s+/,$dist);
$dist = $dist[@dist-3];
} else {
$dist = $dist[@dist-2];
}
$dist_cum += $dist;
$force = `grep 'NEB: projections' $directories[$i]/OUTCAR|tail -1`;
@force = split(/\s+/,$force);
$force = $force[@force-1];
I have run a NEB calculation and I am trying to generate the MEP curve with the nebbarrier.pl and the nebspline.pl, but as I can see I don't see this strings in the OUTCAR file that the nebbarrier.pl scripts requires: 'NEB: distance' and 'NEB: projections' (I had copy-paste this part from the script). Can anybody tell me if there are new strings in this new version of vasp, and which are they?
Thank you in advance.
$dist = `grep 'NEB: distance' $directories[$i]/OUTCAR|tail -1`;
$dist =~ s/\s+$//g;
@dist = split(/\s+/,$dist);
$dist = $dist[@dist-3];
} else {
$dist = $dist[@dist-2];
}
$dist_cum += $dist;
$force = `grep 'NEB: projections' $directories[$i]/OUTCAR|tail -1`;
@force = split(/\s+/,$force);
$force = $force[@force-1];