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  • Created 29 Jun 2010

Eigenfunction and electron density output files

  1. Sapan Agarwal

    Hi,

    What are the different columns in the psi_fxx.dat files? What are the units for each column? What are the units for the psi_fxx.vtk file?

    Similarly, what are the columns and units of the *_electron_density_vtk.dat file and the *_electron_density_vtk.dat.vtk file?

    Thank you for all your help, I really appreciate it.

    Regards, Sapan

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  2. Ross Maspero

    Hi,

    Just in case people still want to know, I think that the values in the psi_fxx.vtk file represent the atomic positions (in x,y,z) and their respective wave function probabilities (psi^2)

    Hope this helps

    Ross

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  3. Ross Maspero

    I forgot to mention that I think it only does this for k = (0,0,0)

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  4. tonmoy kumar bhowmick

    How can I get only the wave functions (psi) including the complex part if any; not the probability(psi^2)

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  5. Tillmann Christoph Kubis

    @Ross Maspero: Sorry for the late reply. NEMO5/Schroedinger should dump out the eigenfunctions always for the last k-point that has been solved. That can differ from Gamma…

    @Tonmoy Kumar Bhowmick: You should add the option “complex_WF” in the output list of the Schroedinger, such as e.g. output=(eigenfunctions_VTK,orbital_resolved,complex_WF)

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