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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? Thanks!

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

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