howto:converging_cutoff
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howto:converging_cutoff [2015/12/04 17:44] – use special INP-links oschuett | howto:converging_cutoff [2018/06/07 19:26] – [''QUICKSTEP'' Multi-Grid] typo fixed 2a00:23c5:a606:4c00:ad5d:bdc7:2da7:210f | ||
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Line 27: | Line 27: | ||
==== '' | ==== '' | ||
- | Before we go through the input file, it is worth while to explain | + | Before we go through the input file, it is worthwhile |
how the multi-grid is constructed in '' | how the multi-grid is constructed in '' | ||
Gaussians are mapped onto the different grid levels. Hopefully this | Gaussians are mapped onto the different grid levels. Hopefully this | ||
- | will offer the reader | + | will offer the reader a clear picture of how the key control |
parameters affect the grids, and thus the overall accuracy of a | parameters affect the grids, and thus the overall accuracy of a | ||
calculation. | calculation. | ||
Line 67: | Line 67: | ||
Therefore, the two most important keywords effecting the | Therefore, the two most important keywords effecting the | ||
integration grid and the accuracy of a calculation are [[inp> | integration grid and the accuracy of a calculation are [[inp> | ||
- | [[inp> | + | [[inp> |
and the calculation may become inaccurate; and if '' | and the calculation may become inaccurate; and if '' | ||
too low, then even if you have a high [[inp> | too low, then even if you have a high [[inp> |
howto/converging_cutoff.txt · Last modified: 2024/05/29 15:46 by oschuett