..charge orbital ordering..

[brocks]

Hi Forum,

i'm trying to get out the charge orbitals ordering of my system (KCrF3 is a sort of LaMnO3) from VASP.
Finally what i want to do is to plot the isosurface or the contour plot of the charge density of the orbitals important for the charge orbital ordering.
To get out this information i need the charge density of the bands with the most d obitals character (this is my case).
In this case i have to produce the file PARCHG.
The flags to get PARCHG are well explained in the manual.
I know (from ldos) these orbitals have bands close to Fermi level so i have to choose an energy range between -2.0 and 0.5138 (fermi level).
What about the k-points?
How to choose the k-points i want to use?
I can choose between all the k-points of the previous self-consistent run or some of them.
Is some criteria important to choose them?

Then is up to me if i want to have the charge density already summed for bands and kpoints becasue i can choose it by the two flags (i mean one can have only one PARCHG file or many other files PARCHG.n.k).

Do you know also some good tool to do its plot?

thank you in advance.

[cacarden]

Hi Brocks. You can select the K-points you want with the flag KPUSE= 1 2 3 4... and the bands with the flag IBAND= 20 21 22 23... (look at http://cms.mpi.univie.ac.at/vasp/vasp/node138.html for more detail)

If you use the EINT flag, all the states in that range of energy will be take in account, i.e. every state Psi_n_k with E_n_k that belongs to the EINT.

For plotting: Xcrysden, Opendx, Mathematica....

Best regards,
Carlos