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
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padilha_ifusp
Calculating Inverse Participation Ratio - Reading WAVECAR
Last edited by padilha_ifusp on Tue May 15, 2007 3:59 am, edited 1 time in total.
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tlchan
Calculating Inverse Participation Ratio - Reading WAVECAR
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.
Last edited by tlchan on Wed May 16, 2007 9:58 pm, edited 1 time in total.
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padilha_ifusp
Calculating Inverse Participation Ratio - Reading WAVECAR
Ok...I´ll try it.
Thak´s!!!
Thak´s!!!
Last edited by padilha_ifusp on Sat May 19, 2007 9:23 pm, edited 1 time in total.