Helpful tools and stuff

Paratec Perl Library

The paratec perl library is currently under construction. It is a set of perl modules designed to make it much easier to parse and modify paratec input and output files. Actually, it is designed to parse paratec input and output files, and only modify input files! $\ddot\smile$

If you want to use these modules in your perl scripts, you just have to set the environment variable $PERL5LIB to be the path to the paratec/src/perllib directory (so that perl will know where to find the modules), and then follow the instructions below to actually use the code.

Here are the manuals for the paratec modules, which are automatically generated from Plain Old Documentation embedded in the module itself:

• input.pm
• OUT.pm
• PW_LOG.pm

The library also has a few utility modules to make it easier to deal with things like vectors and tensors. Here is the documentation to the utility files:

• vector.pm
• tensor.pm

tools

gaussdos

This program uses the EIG file, which is produced when the output flag eigvals is set. It computes the density of states with a gaussian smearing. The input file has the following form:

0.2      gaussian smearing in eV
1000     number of mesh points for DOS

bsfix

In case you (or paratec!) screwed up with the fermi level for the band structure plot, you can use this awk script to shift the bandstructure plot around. Just look at the script, modify the fermi energy there, and run it with

bsfix >NEWBANDSTRUC

It will read the file BANDSTRUC, shift the bands according to the new fermi level, and write the output to NEWBANDSTRUC.