PAV in Openmx?|
- Date: 2015/06/09 20:42
- Name: Giovanni
- Dear all,
I have a question regarding the planar average potential (PAV).
In SIESTA (and Abinit), the Macroave program calculates the macroscopic average of either the potential or charge. I suppose this program can also work for Openmx.
However, SIESTA saves the electrostatic potential in a binary (*.VH) file whereas Openmx stores it in a *.cube file.
Does anybody know how to obtain this planar average in Openmx? Or, alternatively, does anybody know how to make the openmx *.cube file readable by Macroave?