To calculate NEB run this function

from siman.neb import add_neb
add_neb(args)
res(show = 'neb_geo')
        - show - (str), allows to show additional information:
            - mep - save mep
            - mepp - save and show mep
            - neb_noxyz - do not write xyz files
            - neb_geo - write geo files in neb regime
            - neb_geo2 - more information about neb, such as distances
            - neb_rms  - show rms distances for moving 
            - neb_born - born barrier

args: center_on_moving - places the migrating atom in the center of the supercell for visualization purpurses

NEB between any two structures

add_neb(st = st_start, st_end = NMCuO2_2.end, it_new = 'NMC_O2_neb',
        ise_new = '1u', images = 5, search_type = None,  it_new_folder =  NMCu.sfolder+'/neb', up = 'up2' )

res('NMC_O2_neb.n5ms', ['1u'], [1, 2, 3,4,5,6,7], show = 'fomepp.neb_geo', analys_type = 'neb' ) 

        cl_s = db[it_new, ise_new, 1] # source
        cl_t = db[it_new, ise_new, 2] # target
        
        mep = cl_s.mep_energies
        # print(mep)
        cl_s.end # final geometry of source
        #pos = cl_s.atom_pos # positions of neb trajectory

NEB between two atomic positions, vacancy creation

i_start = 1 # number of atom, from zero
i_final = 2 # number of atom, from zero
add_neb(st = stLGN, it_new = 'LGN', ise_new = '1', it_new_folder = 'rsf_interfaces/',
	images = 5, i_atom_to_move = i_start, i_atom_final = i_final, center_on_moving = False  )