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--- howto:md [2018/03/25 16:08] – 145.97.190.253
+++ howto:md [2021/07/20 19:33] – [How to run Molecular Dynamics] tkuehne
@@ Line 7: / Line 7: @@
 Indeed cp2k can use different extrapolations techniques (''FORCE_EVAL%DFT%QS'').
-For MD a good guess is ''PS'' with an ''EXTRAPOLATION_ORDER'' of 3. If you are doing something where from one step to the other there is little continuity, (geometry optimization, montecarlo), then something with little continuity like ''LINEAR_PS'' or just the previous density (''USE_PREV_P'') might be better. If you change the particle number then a ''USE_GUESS'' that restarts from scratch with the restart method choosen in ''FORCE_EVAL%DFT%SCF%SCF_GUESS''. The ''ASPC'' extrapolation is used in connection with langevin and a reduced SCF convergence (just on SCF step) and hystory restart to simulate big systems.
+For MD a good guess is ''PS'' with an ''EXTRAPOLATION_ORDER'' of 3. If you are doing something where from one step to the other there is little continuity, (geometry optimization, montecarlo), then something with little continuity like ''LINEAR_PS'' or just the previous density (''USE_PREV_P'') might be better. If you change the particle number then a ''USE_GUESS'' that restarts from scratch with the restart method choosen in ''FORCE_EVAL%DFT%SCF%SCF_GUESS''. The ''ASPC'' extrapolation is used in connection with langevin and a reduced SCF convergence (just on SCF step) and history restart to simulate big systems.
 ===== Trajectory =====