neb.dat problem
Posted: Fri Nov 26, 2010 7:25 am
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.
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.