Difference between revisions of "Density of States - CP2K"
From Deskins Group Resources
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'''PREREQUISITE:''' | '''PREREQUISITE:''' | ||
| − | - numpy. Download windows installer at [http://www.lfd.uci.edu/~gohlke/pythonlibs/] | + | - numpy. Download windows installer at [http://www.lfd.uci.edu/~gohlke/pythonlibs/ Unofficial Windows Binaries for Python Extension Packages] |
Revision as of 13:10, 15 November 2012
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 Unofficial Windows Binaries for Python Extension Packages
