Are the two poscar files (POSCAR_ls, POSCAR_Fs) must of the same basis vectors, i.e, the cell shape and cell volume must be the same?
I got the warning as the following,
yqxie@HPC >./nebmake.pl POSCAR_ls POSCAR_Fs 10
filetype1: vasp4
filetype2: vasp4
WARNING: BASIS VECTORS ARE NOT THE SAME
BASIS ELEMENT 0 0 ...
... IS IN FILE 1: 3.96924426184704
... IS IN FILE 2: 3.97011973624273
I HOPE YOU KNOW WHAT YOU ARE DOING
OK, ALL SETUP HERE
FOR LATER ANALYSIS, PUT OUTCARs IN FOLDERS 00 and 11 !!!
Thanks for any suggestions.
About the two input POSCARS used by nebmake.pl
Moderator: moderators
Re: About the two input POSCARS used by nebmake.pl
The simplest type of NEB calculation has the same cell shape and volume in the initial and final states.
If your cell is changing subtly, you might get away with a standard band -- but be aware that the cell will be dragged linearly between those of the initial and final states. A better solution is to use the solid-state NEB, where the cell vectors are included in the reaction coordinate, and properly optimized.
If your cell is changing subtly, you might get away with a standard band -- but be aware that the cell will be dragged linearly between those of the initial and final states. A better solution is to use the solid-state NEB, where the cell vectors are included in the reaction coordinate, and properly optimized.