Effect of Electric field on NEB

[souravguhaIISC]

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 please advice what can be wrong in the calculations?

Thanks

[graeme]

I think this is a question for Zhiyao Duan: zhiyao.duan@nwpu.edu.cn

[souravguhaIISC]

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 direction as 2X1 to match the lattices of both the strcutures, but I believe, I am making a mistake in this process, which is messing up the NEB.

Can you please advise?

Thanks

POSCAR1:
"mo1 te2"
1.0
3.5473923683 0.0000000000 0.0000000000
-1.7736961842 3.0721319082 0.0000000000
0.0000000000 0.0000000000 18.6102008820
Mo Te
1 2
Cartesian
0.000000000 0.000000000 9.305100441
1.773696184 1.024044037 11.110199928
1.773696184 1.024044037 7.500000000

POSCAR2:
Mo Te
1.0000000000000000
7.2446165085000001 0.0000000000000000 0.0000000000000000
-1.6429158851000001 3.0327857418000002 0.0000000000000000
0.0000000000000000 0.0000000000000000 18.7289733886999983
Mo Te
2 4
Cartesian
0.3830421862607776 0.2076164477063406 9.2713813716718807
1.5963522189902730 2.8251726635186185 9.4574880524968368
1.8370588990892405 0.9930125464258893 11.4270439186893391
0.1422670458099391 2.0396604545969450 7.3019046728498926
5.4119138684010126 0.9690348510399284 10.8459491636392116
3.8121609682510118 2.0638608929317126 7.8832058961026581