extra peak in DOS plot
Posted: Mon Feb 11, 2013 5:50 pm
Hi, after adding the following keywords in INCAR file while keep everything else (POTCAR, POSCAR, KPOINTS) the same,
NSW = 50
IBRION = 2
ISIF = 4
the same DOS plot of the same system shows an extra spike/peak at -30 eV. There was no such peak before I add these lines. What could cause this to happen? Is it because the ion optimized outside of cell now? Please help.
Thanks in advance
NSW = 50
IBRION = 2
ISIF = 4
the same DOS plot of the same system shows an extra spike/peak at -30 eV. There was no such peak before I add these lines. What could cause this to happen? Is it because the ion optimized outside of cell now? Please help.
Thanks in advance