ABINIT Discussion Forums

Posted: **Wed Jan 06, 2016 7:54 am**

Hai Abinit users,

I would like to know how can I plot the charge density around the Fermi level. Using cut3d, I generated the .xsf file and I got only the total density. I wish to know whether I could get the energy projected density using the cut3d utility of Abinit.

Any comments on the above are greatly appreciated.

Thanks in advance
Seba

Posted: **Fri Apr 01, 2016 1:51 am**

Hi Seba,

You can get the density associated with each band by doing a multi-dataset run, using

Code: Select all

ndataset  <n> # as many datasets as (occupied bands * nspinor)
charge   # set such that you establish charge balance in your system
occopt  0

# Set occ such that you turn off all but one band.
# put as many columns as (occupied bands * nspinor)
# for example, for nspinor = 1, 
occ1  2.0  0.0  0.00 ...
occ2  0.0  2.0  0.00 ...
occ3  0.0  0.0  2.00 ...
.
.
.
occ<n> 0.0  0.0  .... 2.0

then you will get <n> different _DEN files; each _DEN will be associated with a given band. Now you can process them with CUT3D and get the "charge density-per-band". I guess what you need is that associated with the upper occupied band.

Cheers,
Temok

ABINIT Discussion Forums

Electronic charge density around the Fermi level

Electronic charge density around the Fermi level

Re: Electronic charge density around the Fermi level