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
about the neb2dim.pl script
Moderator: moderators
Re: about the neb2dim.pl script
If you send us a .tar.gz file of the NEB directory, we'll see what's going wrong.
Re: about the neb2dim.pl script
Hi,
This is the directory in which the script "vfin.pl" has been run.
Thanks.
Yi-An ZHU
This is the directory in which the script "vfin.pl" has been run.
Thanks.
Yi-An ZHU
- Attachments
-
- test.tar.gz
- (219.64 KiB) Downloaded 1161 times
Re: about the neb2dim.pl script
Hi,
This is the directory in which the script "vfin.pl" has been run.
Thanks.
Yi-An ZHU
This is the directory in which the script "vfin.pl" has been run.
Thanks.
Yi-An ZHU
- Attachments
-
- test.tar.gz
- (219.64 KiB) Downloaded 1021 times
Re: about the neb2dim.pl script
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 |") ;
# $d12 = <DIST> ; close DIST ;
If it works, report back and it will be added to the repository.
use FindBin qw($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.
Re: about the neb2dim.pl script
Hi,
Yes. Now it works. Thank you.
Yi-An
Yes. Now it works. Thank you.
Yi-An