Difference between revisions of "Density of States - CP2K"

Revision as of 13:07, 15 November 2012

Here are some resources for calculating and analyzing density of states (DOS).

These are simplified scripts to process the pdos from CP2K files

Media:pdos.txt Python module to define pdos object from CP2K .pdos file

Media:get-smearing-pdos.txt Script to use the module from command line

USAGE:

- Download the files and change the extension to .py

- Then, execute the script with one CP2K pdos file as argument or two alpha beta spin files

$python get-smearing-pdos.py file.pdos

or

$python get-smearing-pdos.py ALPHA.pdos BETA.pdos

You will get a file 'smeared.dat' with the smeared data

PREREQUISITE:

- numpy. Download windows installer at [1]

@@ Line 1: / Line 1: @@
 Here are some resources for calculating and analyzing density of states (DOS).
+== Python scripts ==
+These are simplified scripts to process the pdos from CP2K files
+[[Media:pdos.txt]]  Python module to define pdos object from CP2K .pdos file
+[[Media:get-smearing-pdos.txt]] Script to use the module from command line
+'''USAGE:'''
+- Download the files and change the extension to .py
+- Then, execute the script with one CP2K pdos file as argument or two alpha beta
+spin files
+ $python get-smearing-pdos.py file.pdos
+or
+ $python get-smearing-pdos.py ALPHA.pdos BETA.pdos
+You will get a file 'smeared.dat' with the smeared data
+'''PREREQUISITE:'''
+- numpy. Download windows installer at [http://www.lfd.uci.edu/~gohlke/pythonlibs/]