Plotting Charge density

Message

vasp · #1 Post by **vasp** » Tue Jul 23, 2013 4:33 pm

I tried to plot charge density from CHGCAR using VMD software. I get some plots of the cluster structure. Most of the plot is centered around the origin of the 3D plot. Some of the charge plots are rapped around the corner of the supercell.

My input coordinates for the cluster have both negative and positive values since the cluster is centered at the origin. I know VASP translates the negative values to positive values by adding the basis vectors and taking them to equivalent points. I tried to work with all positive coordinates and the plots did not change.

If some one can tell the solution to my problem or an alternative method to plot the Charge density, I would appreciate very much.

ccccc · #2 Post by **ccccc** » Tue Jul 23, 2013 4:40 pm

You may try VESTA to plot chg densities.

I dont know cluster models but there is a way which works in supercells. You may double your geometry in all directions (x,y,z) or in which you need to see the whole picture. Then you can crop the unwanted parts of your chg graphics.

WolverBean · #3 Post by **WolverBean** » Wed Jul 24, 2013 3:59 am

Is there any reason your cluster needs to be centered at the origin? Can you center it at (0.5, 0.5, 0.5) instead? VASP should still recognize the symmetry of the cluster (if that's even important to you).

vasp · #4 Post by **vasp** » Wed Jul 24, 2013 11:49 am

I actually translated the origin so that I get all positive coordinates. So the location of the origin is not an issue.

I have never used VESTA. Used VMD to visualize. How does one crop up?

ccccc · #5 Post by **ccccc** » Wed Jul 24, 2013 12:36 pm

Vesta is a very user friendly program. You can just download it on your desktop via internet, no need installation. (There is a exe file.) Take your CHGCAR files , or partial charge density files on you desktop. when you open VESTA, you can insert your charge files through File/Open section. Then you can double your geometry, remove unwanted parts and export your chg graphics or you can export your graphics in different formats like jpeg, pdf.. then crop it with another simple drawing program.

vasp · #6 Post by **vasp** » Wed Jul 31, 2013 11:56 am

CCCCC,
Sorry I got sidetracked.

I downloaded VESTA (Mac Version) and opened VESTA. I tried to open CHGCAR, but VESTA does not see it (the file is gray). Then I copied OUTCAR to the same directory, but that does not help either.

I'm using VASP 4.6 and my mac is running Mac OX 10.8.2.

Vahid Askarpour · #7 Post by **Vahid Askarpour** » Wed Jul 31, 2013 11:54 pm

To get Vesta to read CHGCAR on Mac, you have to grab the CHGCAR file and dump it into the Vesta window (where it says "VESTA Visualization for Electronic and STructural Analysis"). If you have a PC, vaspview may help.

Vahid

vasp · #8 Post by **vasp** » Thu Aug 01, 2013 8:44 am

Thank you Vahid. It worked.