I did one molecule using Nelect tag for Charged system in vasp GGA/PBE calculations. How will I find the difference, I mean is it CHGCAR file or any other way. Please can someone give me suggestions.
Thank youba
You should see a difference in the CHGCAR file for the two and you should also see a change in your DOSCAR. I assume that you are interested in trying to determine where the added electron goes in the molecular system.
In order to understand the orbital character of the added electron, in the DOSCAR you can look at the total density of states as well as each of the atomic projected density of states that are contained in the file. Basically, you'd want to plot both the total DOS and orbtial DOS overlayed for each version of the molecule and compare.
In order to see spatially how the charge density changes, you will want to plot a difference of the CHGCAR. A way to do this, is to use a program like VESTA (http://jp-minerals.org/vesta/en/). In VESTA, you can open the CHGCAR of one of the chargestates and it will plot the total charge density as well as all of the atoms. After you've opened one of the CHGCAR files, you can then go to Edit -> Edit Data -> Volumetric Data. Then you can import the other CHGCAR file and you'll be given the option to subtract it from the current data. You may want to change the values of the isosurfaces to better represent the difference though.
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