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Calculating Inverse Participation Ratio - Reading WAVECAR

Posted: Tue May 15, 2007 3:59 am
by padilha_ifusp
Dear Friends.
I want to calculate the Inverse Participation Ratio, and this information is in the WAVECAR file, generated by the vasp calculations. But, I don´t know how to read this file, because is a binary one.

Can anyone help me????

(To calculate the IPR I need the wavefunctions or the coefficients of them)

Calculating Inverse Participation Ratio - Reading WAVECAR

Posted: Wed May 16, 2007 9:58 pm
by tlchan
I guess you might only need the magnitude squared of the wavefunction. In this case, you can make use of LPARD(band decomposed charge density in the vasp manual) to grab each wavefunction one by one.

Calculating Inverse Participation Ratio - Reading WAVECAR

Posted: Sat May 19, 2007 9:23 pm
by padilha_ifusp
Ok...I´ll try it.

Thak´s!!!