The spectral function of SrVO3 is different from the tutorial's

Dear everyone,
I follow the abinit-DMFT tutorial, calculated the spectral function of SrVO3, however, it’s different from the tutorial’s result, could everyone can help me ?


I’m sorry it’s my fault, I forgot change the unit form Ha to eV.
Then I want know how to change the unit in the xmgrace ?


Dear Chao,

I think you are asking how to rescale the values of your x data series by a multiplication factor. In your case, in order to convert Hartree to eV you should multiply the x data by 27.2114 since 1 Hartree is 27.2114 eV.

In the xmgrace GUI menu click Data > Transformations > Evaluate Expression

Method 1: Modifying the original set

In both the “Source” and “Destination” panes select the same set you want to convert so it is highlighted.

In the Formula box type X = X*27.2114 then click Apply.

Method 2: Creating a new set first

On either the “Source” or “Destination” pane right-click on the existing set and Duplicate it.

Now select the original set on the left, and the new set on the right.

In the Formula box type X = X* 27.2114 then click Apply.

You can now select either the original or transformed set and hide the other one.


In both Methods, now you can set your x axis label to display the updated units.


Dear Maryam,
Thank you for your reply. It worked and the values of X data series are rescaled.