UT theoretical chemistry code forum

Dear Friends,

Could anyone please help me solving the trouble that i have while creating the input files for NEB calculation while using nebmake.pl.

I have all the folders created say from 00 to 09 for 8 images.

the command that i gave was
../vtstscripts/nebmake.pl poscar_ini poscar_fin 8

The problem is that when i look the structures created by nebmake.pl in 01 to 08 they look completely disordered.

I faced trouble this problem for my large system and therefore just tried in smaller systems such as Ethylene and H2 and still face the problem.

So, i am mistaking somewhere and i wish you to help with me.

I am posting the POSCAR_INI and POSCAR_Fin for the simple system (ethylene + H2)

POSCAR_INi
C H
1.000000000000000
20.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.0000000000000000
2 6
Selective dynamics
Cartesian
C -2.464582731 0.177122274 0.014103103
C -0.977953257 0.573422852 -0.004708056
H -2.837377373 -0.667244919 -0.653448312
H -3.192280043 0.728124102 0.695579662
H -0.250255944 0.022421024 -0.686184615
H -0.605158614 1.417790045 0.662843359
H -1.786800816 -0.758608111 1.160288231
H -1.072811080 -0.568275180 1.151253717


POSCAR_Fin
C H
1.000000000000000
20.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.0000000000000000
2 6
Selective dynamics
Cartesian
C -2.426044615 0.046078869 0.178512227
C -0.934729212 0.423230191 0.105846057
H -2.904688870 0.189467350 -0.846162630
H -2.950380978 0.713391643 0.939681045
H -0.410858775 -0.243795369 -0.655929286
H -0.833177076 1.513790692 -0.210429950
H -2.526835835 -1.044217948 0.495875329
H -0.455900361 0.278567978 1.130288935


Please help me.

Look forward hearing from you.

Best regards,
Muthu

These do not look like valid POSCAR files. Remove the C and H labels in front of each line of coordinates, and add ' T T T' at the end of each line because you have specified selective dynamics.

Hi Grame,
Please do find my files which are actually in a vasp poscar format and still facing the similar error.
Please help.
Muthu

P

Your second file claims to be in direct coordinates but is actually in cartesian. Take a look at your initial and final states and make sure that you can load and view them correctly in a program such as vmd before running the nebmake script.

Many thanks graeme.
It worked out.
MK