analyze_poscar.py

This script analyzes a structure given in a POSCAR file and can generate suitable POTCAR´ and 'KPOINTS files for it. In the following, the possible options are explained:

• -gen_kpoints Generates a KPOINTS file for the system, based on the unit cell shape of the POSCAR. Further, surface slabs or isolated systems are recognized automatically, the number of k-points in the respective directions are set to 1 if the vacuum is larger than 7 Angstrom.
• -k_density=[value] The density of sampling in recriprocal space. The larger the given value, the lower the number of k-points will be (higher distance between sampled points). The default value is 0.04. A value of 0.02 thus will double the number of k-points per dimension for a gi