QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fso002 on July 11, 2017, 19:55

Title: units in 1d projection of electron density
Post by: fso002 on July 11, 2017, 19:55

Good afternoon,

I am trying to plot the axial electron density for a system along the z axis. i am using VNL 2014.2; however, there are no units given with the plot. What are the units in this case? e/ang^3? Also, is it possible to export this plot?

Thanks,
Fernando

Title: Re: units in 1d projection of electron density
Post by: Petr Khomyakov on July 12, 2017, 11:25

- Units for electron density is 1/Angs^3, not e/Angs^3. The latter would be true for charge density.

- It must be possible to export an electron density plot. Try doing right-click on the plot viewer to export the plot to a graphical file.

Title: Re: units in 1d projection of electron density
Post by: fso002 on July 12, 2017, 17:28

Thanks for the reply. In that case the units for the plot obtained with the 1d projection tool are in e/angs^3 since the CHGCAR file gives the charge density*volume of cell. Am I right?

I tried right-clicking on the plot viewer but that did not work. Any other suggestions?

Thanks,
Fernando

Title: Re: units in 1d projection of electron density
Post by: Petr Khomyakov on July 12, 2017, 20:34

I do not have currently access to the 2014.2 version, but everything works as described in my previous post in the ATK-2014.3. The units are 1/Angs^3, i.e., this is the electron density that is visualized in the VNL. If I right click, I get an option to export data.

- You may try making the viewer window bigger to better see the units.

- A second option is to upgrade to ATK-2014.3 (I guess it should work with your 2014.2 license), http://www.quantumwise.com/products/version-archive, or to the newest ATK-2017.0 version, http://www.quantumwise.com/products/download#download.