fermi energy shift on different kpoints
Posted: Wed Jun 12, 2013 7:33 am
dear vasp users,
i have two urgent problems.
One is that, when i make scf calculation of LAO/STO superlattice for different kmesh, they got different fermi levers as well as the total energy.
below is some results.
12?8?1 TOTEN = -348.979566 eV E-fermi : 4.7215
12?8?2 TOTEN = -348.98343746 eV E-fermi : 4.7500
12?8?4 TOTEN = -347.52711583 eV E-fermi : 7.3118
other parameters in INCAR are all same. it's very strange they are so different, so i cannot belive in them.
The other question is that, after scf calculation on 12*8*2, i make a dos calculation, and find that the fermi energy is shifted from 4.7500 in scf to 7.4184 in dos. i also ploted the density of state in scf and dos calculation, former states insulator and latter is a metal phase. so ridiculous.
I have check the link http://cms.mpi.univie.ac.at/vasp-forum/ ... p?4.6159.0 related to this question, but it didn't work for me.
i have two urgent problems.
One is that, when i make scf calculation of LAO/STO superlattice for different kmesh, they got different fermi levers as well as the total energy.
below is some results.
12?8?1 TOTEN = -348.979566 eV E-fermi : 4.7215
12?8?2 TOTEN = -348.98343746 eV E-fermi : 4.7500
12?8?4 TOTEN = -347.52711583 eV E-fermi : 7.3118
other parameters in INCAR are all same. it's very strange they are so different, so i cannot belive in them.
The other question is that, after scf calculation on 12*8*2, i make a dos calculation, and find that the fermi energy is shifted from 4.7500 in scf to 7.4184 in dos. i also ploted the density of state in scf and dos calculation, former states insulator and latter is a metal phase. so ridiculous.
I have check the link http://cms.mpi.univie.ac.at/vasp-forum/ ... p?4.6159.0 related to this question, but it didn't work for me.