half electron due to 0.5_H pseudo atom
Posted: Tue Aug 25, 2009 4:01 am
Dear all,
I'm conducting a calculation of ZnO polar surface using 0.5 H atom for passivating O-terminated ZnO surface.
While doing so, I found the total number of the cell (NELECT) is 475.5, which makes the occupancy of a certain band more than 2.000 (i.e., 2.22633).
This seems physically unreasonable, removing the gap of ZnO which is originally an insulator.
Several odd consequences were observed such as average (electrostatic) potential at core of one Zn atom dramatically reduced or force and total energy are largely fluctuating.
Thus, what I want to ask is:
Is there any other method which enable me to make the passivated surface avoiding the situation described above?
Other than making twice area of the cell, i.g. from (1x3) to (2x3)
Or, without using passivation, rather, only using dipole correction (LDIPOL=T) can make the calculation reasonable?
Thanks in advance to all respondants.
Best,
Kisung.
I'm conducting a calculation of ZnO polar surface using 0.5 H atom for passivating O-terminated ZnO surface.
While doing so, I found the total number of the cell (NELECT) is 475.5, which makes the occupancy of a certain band more than 2.000 (i.e., 2.22633).
This seems physically unreasonable, removing the gap of ZnO which is originally an insulator.
Several odd consequences were observed such as average (electrostatic) potential at core of one Zn atom dramatically reduced or force and total energy are largely fluctuating.
Thus, what I want to ask is:
Is there any other method which enable me to make the passivated surface avoiding the situation described above?
Other than making twice area of the cell, i.g. from (1x3) to (2x3)
Or, without using passivation, rather, only using dipole correction (LDIPOL=T) can make the calculation reasonable?
Thanks in advance to all respondants.
Best,
Kisung.