Hello!
Is there a way to obtain an output of the full wavefunction, including the augmented part from a PAW calculations, either in real or G-space?
We want to post process these wavefunctions with our screened Coulomb/Exchange integral code.
We know about the WAVECAR file but that has only the plane wave part.
Your help would be much appreciated!
How to obtain an output of full wavefunction.
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sumanti_patra
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pedro_melo
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Re: How to obtain an output of full wavefunction.
Dear sumanti_patra,
The wave functions can be written to vaspwave.h5 file if you have compiled VASP with HDF5 support. However, I am not sure if there is an option to write down the full wave function.
While I look into this I would suggest that you compile VASP with HDF5 support, as it should make it easier to read and work with the file contents.
Kind regards,
Pedro Melo
The wave functions can be written to vaspwave.h5 file if you have compiled VASP with HDF5 support. However, I am not sure if there is an option to write down the full wave function.
While I look into this I would suggest that you compile VASP with HDF5 support, as it should make it easier to read and work with the file contents.
Kind regards,
Pedro Melo