Problem about coefficients in WAVECAR
Posted: Mon Dec 28, 2009 5:31 am
Hello,
I am now doing the defect calculation, So I need to use WAVECAR files. And I also wrote a script which can read the wavefunction from WAVECAR. My question is: whether the CPTWFP part in WAVECAR only include the coefficients of the plane wave for one energy level? Moreover, whether the coefficients is normalized? I took the dot product of one wavefunction with itself. However, I don't know why the result doesn't equal to 1.
Thanks for any help.
I am now doing the defect calculation, So I need to use WAVECAR files. And I also wrote a script which can read the wavefunction from WAVECAR. My question is: whether the CPTWFP part in WAVECAR only include the coefficients of the plane wave for one energy level? Moreover, whether the coefficients is normalized? I took the dot product of one wavefunction with itself. However, I don't know why the result doesn't equal to 1.
Thanks for any help.