QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bubble on September 30, 2015, 16:36

Title: a possible bug in 2014.3?
Post by: bubble on September 30, 2015, 16:36

Hi,
   Recently, I test a spin polarized calculation (see the 1.py ). However, when i tried to plot the spin density i failed.
The problem is that there are no proper choices such as spinup+spindown, spinup-spindow etc. appear in the pannel (see 1.png), which is different from the following tutorials (http://quantumwise.com/documents/tutorials/latest/GrapheneBloch/index.html/electrondensity.spin.html),
   I want to know why. Is it a bug in 2014.3?
 Thank you in advance.

Title: Re: a possible bug in 2014.3?
Post by: Anders Blom on September 30, 2015, 22:02

The primary difference to the tutorial is that it uses DFT and not the Huckel method. I don't think it's a bug, it's more that we never implemented a spin-dependent density in Huckel... We'll check on that.

Title: Re: a possible bug in 2014.3?
Post by: Anders Blom on October 5, 2015, 15:47

Might be a similar reason as http://quantumwise.com/forum/index.php?topic=3667.msg16848#new