extra line in POSCAR by nebmake.pl

[zhangq2]

I am new in using these tools. When I use nebmake.pl to generate images, the POSCAR files all have an extra line between the line for number of atoms in species and the line for 'Direct coordinate'. VASP code complains this and stop running. I have to remove the empty line by hand one by one. It looks as:

Hexagonal GaN
1.000000000000000
4.8056250000000000 -8.3235860000000006 0.0000000000000000
4.8056250000000000 8.3235860000000006 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.4634475000000009
36 36 1

Direct
0.9996592080000000 0.0033711311000000 0.9991087457000000
0.1413383174000000 0.1919509752000000 0.2738973192000000
0.9972766609000000 0.9935152017000000 0.5066271808000000
... ...

[andri]

Can you post the header of your original POSCAR file?

[zhangq2]

Here it is:

Hexagonal GaN
1.000000000000000
4.8056250000000000 -8.3235860000000010 0.0000000000000000
4.8056250000000000 8.3235860000000010 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.4634475000000000
36 36 1
Direct
-0.0003407919566453 0.0033711311152593 -0.0008912542933618
0.1413383173995193 0.1919509751976863 0.2738973192285483
-0.0027233390613008 -0.0064847982634251 0.5066271808222025
... ...

[andri]

You get the blank line since the script wants to read in a "Selective dynamics" line between the line listing number of atoms and "Direct".

[zhangq2]

Thanks.
Is there an easy way I can change the script of nebmake.pl?

[andri]

No, it is much simpler just to add the "Seletive dynamics" tag to the original POSCAR files. It will not negatively affect your calculations, see http://cms.mpi.univie.ac.at/vasp/vasp/node61.html

Or you can probably delete the extra blank line as well.