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Hello,
I want to model the effect of external electric field on the hexagonal structure of MoTe2 using ML Force field. Below I have attached my input files. I believe that the electric field is not getting applied properly in the INCAR file.
Kindly suggest
Dear santanumahapatra,
Thank you for your question.
What seems to be is the problem? Do you get some unexpected results? Could you provide some more detail? Since there is no OUTCAR in the attachment, I don't see what appears to be the problem.
Best wishes,
Alexey
Thank you for your response.
It's a bit unclear to me whether the Efield is actually making any effect on the MD. Is there any tag in the OUTCAR or in any other output file which specifies whether Efield is getting applied or not? I am not sure whether the tags I have used in the INCAR are correct or not?
Thanks
It's a bit unclear to me whether the Efield is actually making any effect on the MD.
To make sure that the field is being applied you could compare the energy difference with the field and without it.
I see that you don't set the temperature in you MD calculation and there is no velocities in you POSCAR. Was it intentional?
Yes, I had swicthed off the temperature component to see if Electric field alone has any effect on MD calculations. I am not sure about the velocities part though, can you please clarify? Ultimately I am trying to check if this POSCAR manages to go to a different phase just by application of heat or Efield, however, I am a bit unsure if I am applying the INCAR tags properly. Sorry for being a bit vague in the problem statement.
Regards.
Ultimately I am trying to check if this POSCAR manages to go to a different phase just by application of heat or Efield
But would you expect this phase transition to occur at zero temperature? Since you don't set initial temperature and you don't provide initial velocities of the atoms in the POSCAR file the temperature in your system is zero.
From what I see the field is applied with your INCAR. For example, I ran a short MD calculation with the field and without it and I see that the energies are different, the forces along the z-axis change in the presence of the field. So in my understanding the field is applied, but I can't tell if it is sufficient to capture the phase transition you are trying to simulate.