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

[Jussi Enkovaara]

On 2011-10-04 09:49, Anders Hellman wrote:
>> wf = calc.get_pseudo_wave_function(band=0, kpt=0)
>> write('wf_real.cube', atoms, data=wf.real)
>> write('wf_imag.cube', atoms, data=wf.imag)
>>
>
> Thanks, I will try this. The reason for my confusion is that I always thought that at the Gamma point the wavefuncton is real, no matter if I have several of k-points.

That might actually be the case, however, the wave functions have the same data 
type for all k-points, and therefore also the type of Gamma point wf is complex, 
the imaginary part is just zero. The code in "write" function checks only the data 
type, and takes absolute value for complex typed data.

Best regards,
Jussi