howto:geometry_optimisation
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
howto:geometry_optimisation [2014/02/09 14:59] – geometry_optimisation renamed to howto:geometry_optimisation oschuett | howto:geometry_optimisation [2018/01/25 11:52] – [Introduction] 219.142.99.14 | ||
---|---|---|---|
Line 1: | Line 1: | ||
- | ====== | + | ====== |
+ | ===== 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 '' | of a system (without changing the cell dimensions) using '' | ||
Line 16: | Line 17: | ||
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: | ||
Line 187: | Line 188: | ||
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 '' | The example is run using the serial version of the '' | ||
howto/geometry_optimisation.txt · Last modified: 2024/01/15 09:23 by oschuett