Difference between revisions of "Density Functional Theory"
From William Parker Wiki
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| − | + | References: | |
| + | * [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] | ||
| + | * [https://www.quantum-espresso.org/Doc/INPUT_PW.html Quantum ESPRESSO Input File Description] | ||
Revision as of 16:29, 16 September 2022
Parameters to Converge
| Parameter | QE Input File Name |
|---|---|
| Basis function cutoff | ecutwfc |
| K-point mesh | first three numbers under K_POINTS |
References:
