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 ...
Alukaar's user avatar
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1 vote
3 answers

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?
蕭力諶's user avatar
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6 votes
1 answer

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 ...
CW Tan's user avatar
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5 votes
1 answer

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 ...
Okano's user avatar
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8 votes
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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,...
Chi Kou's user avatar
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