Difference between revisions of "Density Functional Theory"
From William Parker Wiki
(→Parameters to Converge: Add QE input file description reference) |
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! QE Input File Name | ! QE Input File Name | ||
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| − | | Basis function cutoff | + | | Basis function cutoff ''G''<sup>2</sup>/2 < ''E''<sub>cutoff</sub> |
| <pre>ecutwfc</pre> | | <pre>ecutwfc</pre> | ||
|- | |- | ||
Revision as of 16:31, 16 September 2022
Parameters to Converge
| Parameter | QE Input File Name |
|---|---|
| Basis function cutoff G2/2 < Ecutoff | ecutwfc |
| K-point mesh | first three numbers under K_POINTS |
References:
