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
extra peak in DOS plot
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fan27713
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extra peak in DOS plot
Last edited by fan27713 on Mon Feb 11, 2013 5:50 pm, edited 1 time in total.
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admin
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extra peak in DOS plot
When you have the same set of atoms you must have the same DOS. Perhaps you changed the interval of energies in DOS-evaluating procedure? Have a look at the character of the peak at -30 eV (using pDOS).
Last edited by admin on Tue Feb 12, 2013 3:19 pm, edited 1 time in total.