Questions tagged [smearing]
Questions about or related to smearing.
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How does one verify the density of states obtained using different smearing methods?
When calculating PDOS for an atom in a system, the corresponding electron occupancy or other parameters like the highest band edge/dos value at Fermi level/band center is different when using ...
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The "Tetrahedron method does not include variations of the Fermi occupations" Problem
I am doing computation of tetragonal CsPbBr3 perovskites.
When I set ISMEAR = -5 I found such a problem:
This problem is absent at ISMEAR = 0. What is the cause of the problem and how do I solve it?
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Standard Practice for Relaxation, Band Structure and Density of States Calculations wrt smearing method
My question is mainly one about consistency in the smearing method used for a standard "geometry relaxation + band structure (BS) + density of states (DOS)" set of calculations. This is a ...
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Smearing values for different codes
I am using Quantum Espresso along with a different code, I am performing calculations on Platinum bulk.
After choosing the "cold" smearing (which I read is a good choice for metals) with a ...
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If Gaussian and Tetrahedron smearing method lead to different Fermi energies, which one is the correct?
In addition to this post, The used settings were :
DOS:
ISMEAR = -5
SIGMA = 0.2 (default value)
BS:
ISMEAR = 0
SIGMA = 0.1
Now,...
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