UT theoretical chemistry code forum

If I want to calculate the NEB between 2 structures of different unit cell size, for eg, the HEX version of MoTe2 has 1 Mo and 2 Te in its unitcell,whereas the T-dash version has 2 Mo and 4 Te in its unit cell, how do I match the 2 structures appropriately? I am creating a supercell of POSCAR1 in x ...

If I want to calculate the NEB between 2 structures of different unit cell size, for eg, the HEX version of MoTe2 has 1 Mo and 2 Te in its unitcell,whereas the T-dash version has 2 Mo and 4 Te in its unit cell, how do I match the 2 structures appropriately? I am creating a supercell of POSCAR1 in x ...

I am trying to find the effect of EFIELD on NEB between two known structures of MoTe2 (Hex and T-dash). However, it seems external electric field is hardly changing the barrier height, which should not be correct. I am attaching the relevant input files for different applied electric fields, can you ...