[gpaw-users] Positive and negative part of the wavefunction + electrostatic potential

Anders Hellman ahell at chalmers.se
Mon Oct 3 21:45:59 CEST 2011


Dear GPAW users,

I have two problems that I would be grateful if someone could help me with. 

1) I am interested in plotting the wave function of a slab (calculated with a number of kpoints). However, when I follow the CO example I lose the negative sign of the wave function, even when I ask for the get_psuedo_wave_function in in kpt=0. What am I doing wrong?

2) Will the get_effective_potential() give me the electrostatic potential in my slab or what does this give me?

I am sorry for all the simple questions but ...

Cheers,
Anders





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