Hello,
Thank you for your quick response, and I apologize for the confusion. I have set 'EFIELD = 0.0' in the above INCAR file. Here's a detailed explanation of my process:
1. I started with the following INCAR file for the self-consistent field (SCF) calculation of a unit cell of 2D NbSe₂. This gave the correct band structure after non-SCF calculations:
ISTART = 0
ICHARG = 2
LORBIT = 11
ISMEAR = 1
SIGMA = 0.03
ENCUT = 400
LSORBIT = .TRUE.
LMAXMIX = 4
ISPIN = 1
SAXIS = 0 0 1
MAGMOM = 9*0
ALGO = Normal
AMIX = 0.1
BMIX = 0.00001
EDIFF = 1E-7
For the band structure calculation, I defined the desired K-path (M-K-Γ-K’-M’) and modified only the following two flags, leaving everything else unchanged from the initial INCAR file:
ISTART = 1
ICHARG = 11
2. Next, I aimed to calculate the band structure of 2D NbSe₂ with an applied electric field perpendicular to the plane. Before applying a finite electric field, I first attempted to reproduce the original band structure with zero electric field, using the same K-path and following INCAR file for SCF calculation:
ISTART = 0
ICHARG = 2
LORBIT = 11
ISMEAR = 1
SIGMA = 0.03
ENCUT = 400
LSORBIT = .TRUE.
LMAXMIX = 4
ISPIN = 1
SAXIS = 0 0 1
MAGMOM = 9*0
ALGO = Normal
AMIX = 0.1
BMIX = 0.00001
EDIFF = 1E-7
EFIELD = 0.0
IDIPOL = 3
LDIPOL = .TRUE.
DIPOL = 0.00 0.00 0.50
After the SCF calculation, I carried out the band structure calculation, modifying only the same two flags as in case 1, and keeping the rest of the parameters unchanged with the same K-path:
ISTART = 1
ICHARG = 11
However, the results were not same as case 1, and the output showed random curves that were clearly incorrect. Could you advise on what might be wrong with this approach?
3. Finally, I intend to calculate the band structure with an electric field of 0.8 eV/Å applied perpendicular to the monolayer. Could you guide me through the correct steps for this calculation?
Thank you in advance for your help.