exercises:2016_uzh_cmest:geometry_optimization
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Electronic structure calculation using DFT
In this exercise, you will perform geometry optimization using DFT.
1. Step: Setting up a calculation
In the previous exercises we initially specified all parameters – pseudopotential and basis set coefficients as well as atom coordinates – in the input file. Later we used the pseudpotentials and basis sets from a file provided by CP2K.
Now we go further and also factor out the atomic structure to make it easier to automate different calculations for the same structure or the same calculation for different structures. The format used for this is the same you will get for trajectories for example.
First create two files:
- ethane1.xyz
8 C 0.750 0.000 0.000 C -0.750 0.000 0.000 H -1.050 0.000 -0.850 H -1.050 0.736 0.425 H -1.050 -0.736 0.425 H 1.050 0.000 -0.850 H 1.050 0.736 0.425 H 1.050 -0.736 0.425
- ethane2.xyz
8 C 0.750 0.000 0.000 C -0.750 0.000 0.000 H -1.050 0.000 0.850 H -1.050 0.736 -0.425 H -1.050 -0.736 -0.425 H 1.050 0.000 -0.850 H 1.050 0.736 0.425 H 1.050 -0.736 0.425
exercises/2016_uzh_cmest/geometry_optimization.1476260886.txt.gz · Last modified: 2020/08/21 10:15 (external edit)