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howto:geometry_optimisation [2014/02/09 14:59] – geometry_optimisation renamed to howto:geometry_optimisation oschuetthowto:geometry_optimisation [2018/01/25 11:52] – [Introduction] 219.142.99.14
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-====== Introduction ======+====== How to run Geometry Optimisation ======
  
 +===== Introduction =====
 This tutorial is designed to illustrate how to relax the structure This tutorial is designed to illustrate how to relax the structure
 of a system (without changing the cell dimensions) using ''CP2K''. We of a system (without changing the cell dimensions) using ''CP2K''. We
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 tutorial [[converging_cutoff|Converging the CUTOFF and REL_CUTOFF]]). tutorial [[converging_cutoff|Converging the CUTOFF and REL_CUTOFF]]).
  
-====== Input Files =====+DIIS (direct inversion in the iterative subspace or direct inversion of the iterative subspace), also known as Pulay mixing, is an extrapolation technique. DIIS was developed by Peter Pulay in the field of computational quantum chemistry with the intent to accelerate and stabilize the convergence of the Hartree–Fock self-consistent field method. 
 +===== Input Files =====
 The input file for a geometry calculation is shown below: The input file for a geometry calculation is shown below:
  
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 so that the water molecule will not move around while its structure so that the water molecule will not move around while its structure
 is being relaxed. is being relaxed.
-====== Results ====== 
  
 +
 +===== Results =====
 The example is run using the serial version of the ''CP2K'' binaries: The example is run using the serial version of the ''CP2K'' binaries:
  
howto/geometry_optimisation.txt · Last modified: 2024/01/15 09:23 by oschuett