Differences

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--- events:2016_summer_school:gpw [2018/06/16 21:35] – [Energy ripples] mwatkins
+++ events:2016_summer_school:gpw [2018/06/16 21:36] – [Energy ripples] mwatkins
@@ Line 432: / Line 432: @@
 {{http://ars.els-cdn.com/content/image/1-s2.0-S0010465505000615-gr002.gif}}
-GTH pseudos have small density at the core - graph of density and $v_{XC}$ through a water molecule. These spikes can cause ripples in the energy as atoms move relative to the grid.
+GTH pseudos have small density at the core - graph of density and $v_{XC}$ through a water molecule. These spikes can cause ripples in the energy as atoms move relative to the grid. These can be very problematic when trying to calculate vibrational frequencies.
-There are smoothing routines `&XC_GRID / XC_DERIV`, see the exercise [[events:2018_summer_school:converging_cutoff]].
-Whatever you do don't change settings between simulations you want to compare.
+There are smoothing routines `&XC_GRID / XC_DERIV`, see the exercise [[events:2018_summer_school:converging_cutoff]].
 {{http://ars.els-cdn.com/content/image/1-s2.0-S0010465505000615-gr003.gif}}
-avoid with higher cutoff, or GAPW methodology.
+avoid with higher cutoff, or GAPW methodology. Whatever you do don't change settings between simulations you want to compare.
-These can be very problematic when trying to calculate vibrational frequencies.
 ==== Multigrids ====