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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?

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Re: PAV in Openmx? ( No.1 )
Date: 2015/06/09 23:32
Name: Artem Pulkin


*.cube is a plain text file so it can be read in matlab(c) for example. And there is not much to implement about averaging: it sounds like a 5-min task.


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