UT theoretical chemistry code forum

There is a different convention between vasp files and cube files, and this probably applies to dacapo files as well. In one file type, the values in the charge density grid are actually densities, whereas in the other, the values are the number of electrons in the cell. You might try multiplying yo...

There is a growing movement to use python as a scripting language as an interface between codes written in different languages. Python has a built in command line interface and hooks into several graphics and math packages. We would like to wrap potentials written in C, C++, and Fortran so they can ...

A very general functionality which would help customize the scripts is the loading of a .vtstrc file in the users home directory by any scripts which could benefit from customization. Such customizations include the preference of boundary conditions [0-1] or [-0.5-0.5] and the writing of direct or C...

To start things off, I would like a script which finds the highest point along an NEB run, from the exts.dat file, and generates starting structures for a dimer or Lanczos run. This way, a structure which is close to a saddle can be found quickly, and reconverged with more accurate parameters.

The hardest part of getting a nice set of scripts is determining which are the most important to provide general functionality without undo clutter. This thread is a place to figure out what should be implemented or changed.

Ver 0.09c: Fixed a bug in the dipole calculation of cube files. The grid in the cube files are shifted by 1/2 a grid unit as compared to the vasp CHGCAR files.