jkitchin / python-atat

Python wrappers for the Alloy Theoretic Automated Toolkit

Overview

This python module provides tools for interacting with ATAT using python.

python-atat's Issues

currdump doesn't find any clusters for zinc-blende structure

Is there something wrong with the following lattice file for corrdump:

1.0 1.0 1.0 90.0 90.0 90.0
2.9 0.0 2.9
2.9 2.9 0.0
0.0 2.9 2.9
0.0 0.0 0.0 Cd=1.0
1.45 1.45 1.45 Se=0.5, S=0.5

Running the command corrdump -l=lattice.in -ro -noe -nop -clus -2=4.0 -3=4.0 -4=4.0 returns an empty clusters.out file, even though there are plenty of neighbors within the 4.0 A cutoff specified (1.45 * sqrt(3) \approx 2.5)