ISMEAR

ISMEAR = -5 | -4 | -3 | -2 | -1 | 0 | [integer]>0
Default: ISMEAR = 1 

Description: ISMEAR determines how the partial occupancies f_nk are set for each orbital. SIGMA determines the width of the smearing in eV.

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• ISMEAR=N (N>0): method of Methfessel-Paxton order N.

Mind: For the Methfessel-Paxton scheme the partial occupancies can be negative.

• ISMEAR=0:
• ISMEAR=−1:
• ISMEAR=−2:
• ISMEAR=−3:
• ISMEAR=−4:
• ISMEAR=−5:

Related Tags and Sections

SIGMA

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