neb.dat problem

Vasp transition state theory tools

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stractor
Posts: 2
Joined: Thu Nov 25, 2010 9:38 am

neb.dat problem

Post by stractor »

Dear all,
Currently, I am investigating H difusion process using VASP 4.6. I use your nebmake.pl script to generate subdirectory 00 ,01,02, …… for NEB calculation. After complete the calculation, I use nebbarrier.pl to obtaine neb.dat. But i find in neb.dat file the second and fourth low are null, i.e.:

0 0.000000 0.000000 0.000000 0
1 0.000000 0.014767 0.000000 1
2 0.000000 0.098816 0.000000 2
3 0.000000 0.287266 0.000000 3
4 0.000000 0.414174 0.000000 4
5 0.000000 0.278570 0.000000 5
6 0.000000 0.089354 0.000000 6
7 0.000000 0.003389 0.000000 7
8 0.000000 -0.007044 0.000000 8

Can you tell me the reasons for it?

By the way, I only put nebmake.pl, Vasp.pm and nebbarrier.pl scripts in my VASP work directory.
kai
Posts: 56
Joined: Sun Oct 31, 2010 11:01 pm

Re: neb.dat problem

Post by kai »

i think u need to put all scripts together since they call each other
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