electric field having no effect on electronic band structure of material

[fakir_chand1]

I tried calculating electronic band structure of MoS2/WS2 heterostructure with and without applied electric field but on contrary to published works, electric field had no effect on CHGCAR and electronic band structure.
Please help us know what we can do to resolve this problem. I have attached the relevant input and output files.
many thanks in advance
team kurukshetra

[alexey.tal]

Dear fakir_chand1,

Thank you for your question.

I see in your OUTCAR that the dipole moment is very small. Electric field is coupling to the dipole moments and if the moment is so small the effect of the field is negligible.
Furthermore, I see this warning in your OUTCARs:

Code: Select all

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Inconsistent Bravais lattice types found for crystalline and            |
|     reciprocal lattice:                                                     |
|                                                                             |
|        Crystalline: base-centered monoclinic                                |
|        Reciprocal : triclinic                                               |
|                    (instead of base-centered monoclinic)                    |
|                                                                             |
|     In most cases this is due to inaccuracies in the specification of       |
|     the crytalline lattice vectors.                                         |
|                                                                             |
|     Suggested SOLUTIONS:                                                    |
|      ) Refine the lattice parameters of your structure,                     |
|      ) and/or try changing SYMPREC.                                         |
|                                                                             |
 -----------------------------------------------------------------------------

This warning means that you should refine your structure. You can try to reduce the precision in your lattice parameters or you can use this script to symmetrize the structure. I found that truncating your lattice parameters to the second digit after decimal point solved this problem.
Also, if I understand correctly you obtained this structure by relaxing it from some initial configuration with vacuum, which you should do by constraining the cell shape (see ISIF).

Best wishes,
Alexey

[fakir_chand1]

Dear Alex,
thank you for helping us out. Yes, It worked.
Very grateful,
Team Kurukshetra