Help with NEB

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
Leny

Help with NEB

#1 Post by Leny » Sun Mar 25, 2012 6:00 pm

Dear all,
I am new starting making NEB calculations, I made some calculations and when the were finished and ran vfin.pl and after that I run nebresult.pl on result directory I got this message :

]$ vfin.pl resultf1f1_neb
****
Cleaning up after a neb run
****
In directory: /data/users/aff2/verkefni/Pt110/neb/f1/nebf1f1/00
cp: cannot stat `OUTCAR': No such file or directory
In directory: /data/users/aff2/verkefni/Pt110/neb/f1/nebf1f1/01
bzip2: Can't open input file ../resultf1f1_neb/00/OUTCAR: No such file or directory.

and I don?t get any output files that supposed to get!!

can some one help me with that please?

best regards,
Last edited by Leny on Sun Mar 25, 2012 6:00 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Help with NEB

#2 Post by admin » Tue Apr 03, 2012 12:39 pm

please read the manual (as long as you use the vasp-version distributed by the vasp-group): there IS no OUTCAR file written to 00 and (N+1)
Last edited by admin on Tue Apr 03, 2012 12:39 pm, edited 1 time in total.

Leny

Help with NEB

#3 Post by Leny » Sun Apr 08, 2012 6:49 pm

I did read the manual better and with help of some experts I do much better :)
Last edited by Leny on Sun Apr 08, 2012 6:49 pm, edited 1 time in total.

Post Reply