QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jdgayles16 on October 7, 2010, 20:57

Title: bloch states
Post by: jdgayles16 on October 7, 2010, 20:57

My Bloch states for my gamma point look great, thanks  :)

For non gamma points where the Bloch function can be real (R) and imaginary (I), my graphs seem a little off. Does ATK 10.8.2 plot both R and I? If so is there a way to just plot the R?


Also is there a way to just use two colors in the plotting one for majority spin and one for minority?

Title: Re: bloch states
Post by: Nordland on October 8, 2010, 07:34

I am assuming that you are plotting it as a isosurface. The iso-surface
is plotted such that the isosurface as a constant amplitude [tex]\sqrt(re^2+im^2)[/tex], the color is the the phase of the bloch state.

Title: Re: bloch states
Post by: zh on October 8, 2010, 07:50

The real and imaginary components  of Bloch function can be converted into the magnitude and phase terms accordingly. When the Bloch function is visualized in VNL via isosurface plot, one can choose the magnitude or phase to show the it.

From the charge density [tex]\rho[/tex] in a spin-polarized calculation, one can easily get the spin density ([tex]\Delta \rho =\rho_{up}-\rho_{dn}[/tex]), where [tex]\rho_{up}[/tex] and [tex]\rho_{dn}[/tex] are the spin-up and spin-down charge densities, respectively. And then visualize the spin density via contour plot or volume plot.  This plot of spin density may be more clear to show the distribution of spin.