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--- geometry_optimisation [2014/02/03 11:25] – remove tailing line in code blocks oschuett
+++ howto:geometry_optimisation [2022/12/21 13:28] – oschuett
@@ Line 1: / Line 1: @@
-====== Introduction ======
+====== How to run Geometry Optimisation ======
+===== Introduction =====
 This tutorial is designed to illustrate how to relax the structure
 of a system (without changing the cell dimensions) using ''CP2K''. We
@@ Line 16: / Line 17: @@
 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.
+Note that the ''ALPHA'' and ''NBUFFER'' parameters might have to be reduced to avoid a  [[https://github.com/cp2k/cp2k/issues/2360|bad condition number]].
+===== Input Files =====
 The input file for a geometry calculation is shown below:
@@ Line 187: / Line 192: @@
 so that the water molecule will not move around while its structure
 is being relaxed.
-====== Results ======
+===== Results =====
 The example is run using the serial version of the ''CP2K'' binaries: