problems about electronic field
Posted: Wed Sep 12, 2012 3:47 pm
Hello, every vasp user:
I have encountered a problem about the external electronic field. My system have a 10A cacuum layer along z axis.
1. In POSCAR file, I put the positions of atoms in the middle of the cell along Z axis. Meanwhile I add a external electronic field 0.1eV/A along Z axis, the scf will not convergence.
2. But if I put the positions of all atoms not in the middle but in the one side of the cell along Z axis. The scf can convergence well.
I want to know WHY? Whether the electronic field is related to the positions of atoms in POSCAR file.
I have encountered a problem about the external electronic field. My system have a 10A cacuum layer along z axis.
1. In POSCAR file, I put the positions of atoms in the middle of the cell along Z axis. Meanwhile I add a external electronic field 0.1eV/A along Z axis, the scf will not convergence.
2. But if I put the positions of all atoms not in the middle but in the one side of the cell along Z axis. The scf can convergence well.
I want to know WHY? Whether the electronic field is related to the positions of atoms in POSCAR file.