Difference between revisions of "Density Functional Theory"
From William Parker Wiki
(Started parameter convergence table) |
(→Parameters to Converge: Added table border and reference) |
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| − | {|- | + | {|- border="1" |
! Parameter | ! Parameter | ||
! QE Input File Name | ! QE Input File Name | ||
|- | |- | ||
| Basis function cutoff | | Basis function cutoff | ||
| − | | ecutwfc | + | | <pre>ecutwfc</pre> |
|- | |- | ||
| K-point mesh | | K-point mesh | ||
| − | | first three numbers under K_POINTS | + | | first three numbers under <pre>K_POINTS</pre> |
|} | |} | ||
| + | |||
| + | Reference: [https://iopscience.iop.org/article/10.1088/0965-0393/13/1/R01/pdf Ann E Mattsson et al 2005 Modelling Simul. Mater. Sci. Eng. 13 R1] | ||
Revision as of 16:28, 16 September 2022
Parameters to Converge
| Parameter | QE Input File Name |
|---|---|
| Basis function cutoff | ecutwfc |
| K-point mesh | first three numbers under K_POINTS |
Reference: Ann E Mattsson et al 2005 Modelling Simul. Mater. Sci. Eng. 13 R1
