Align Structures

If you use the GVasp to generate the NEB inputs, the first thing is align the structure, because the atoms in initial and final structures may not one-to-one.

The command is simple, like this:

gvasp sort --ini_poscar INI_POSCAR --fni_poscar FNI_POSCAR

Note

The INI_POSCAR and FNI_POSCAR are names provided by user of the initial and final structures.

Then GVasp will generate two POSCAR files which suffix is _sort.

Note

To check if the align success, you can visualize the NEB (set the -p/--pos=POSCAR), detailed information can see here.