dipole correction and convergence problems for slab
Posted: Fri Jun 21, 2013 3:04 am
Dear all,
I have got resonable preconvergence results for a slab with vaccum condition, but when adding dipole correction into INCAR (LDIPOL = .TRUE. ; IDIPOLE = 3), i found the last results became very terrible, especially the forces of atoms were unexpectedly huge consequently the system couldn't convergence.
What the hell? It's so strange.
PS:before introduing dipole correction relaxation, i delete all WAVECAR and CHGCAR of last preconvergence results
any advices are appreciated.
Best regards!
I have got resonable preconvergence results for a slab with vaccum condition, but when adding dipole correction into INCAR (LDIPOL = .TRUE. ; IDIPOLE = 3), i found the last results became very terrible, especially the forces of atoms were unexpectedly huge consequently the system couldn't convergence.
What the hell? It's so strange.
PS:before introduing dipole correction relaxation, i delete all WAVECAR and CHGCAR of last preconvergence results
any advices are appreciated.
Best regards!