howto:lrigpw
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| Both sides previous revisionPrevious revision | Next revisionBoth sides next revision | ||
| howto:lrigpw [2017/05/08 08:31] – [How to use it] dgolze | howto:lrigpw [2017/05/08 08:33] – [When to use it] dgolze | ||
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| * many SCF steps | * many SCF steps | ||
| Using LRI, the SCF step is accelerated and therefore single point calculations profit most. For molecular dynamics, where the wave function can be extrapolated from the previous step, the SCF converges quickly. Also in this case speed-ups can be obtained depending on the grid cutoff and system. | Using LRI, the SCF step is accelerated and therefore single point calculations profit most. For molecular dynamics, where the wave function can be extrapolated from the previous step, the SCF converges quickly. Also in this case speed-ups can be obtained depending on the grid cutoff and system. | ||
| - | Note that LRIGPW comes with higher memory requirements than the standard GPW scheme. However, this is typically not a problem on HPC platforms. | + | Note that LRIGPW comes with higher memory requirements than the standard GPW scheme. However, this is typically not a problem on HPC platforms, but might limit the usage on smaller clusters. |
| ===== Example input files ===== | ===== Example input files ===== | ||
| * Ice XV: {{: | * Ice XV: {{: | ||
howto/lrigpw.txt · Last modified: 2024/01/03 13:17 by oschuett