UT theoretical chemistry code forum

Dear Mr, I would like to ask if using larger wigner seitz radius during relaxation in VASP would still provide a correct final structure? I did first several calculations for the bulk to find wigner seitz radius that contains most of the charge without overlapping between atoms. I find that the ...

Dear Mr, I am using Bader charges to calculate charge difference. However, the bulk values seems to be always larger than that in the supercell. I do have interface with other material in my supercell, but even in the bulk-like region it is larger. Also, I can see from the DOS that there is charge ...

Dear Mr/Ms, I would like to ask if it posssible to make Bader edges less sharp? I am doing charge desnity calculation and to get the charge in interstial region I need to use Bader volumes. However, when I do the substraction an artifical error appear which is related to Bader volume edges. To solve ...

Dear Ms./Mr,
I would likr to ask if it possible to plot interstitial charge desnity using VASP and how it can be done? I know it can be done using Wien2K but my system is large and no way I can do it using Wien2K. Can you please inform me if it possible.

Thanks in advance for your help

Best,
Arwa

Hi, I have two questions, I am doing charge density difference calculation using VASP, I got the results but I am not sure about what the isovalue refers to after subtraction, my understanding is that the negative isovalue means gain electrons and the positive value indicates holes (lost electrons ...

Dear Mr/Ms, I am trying to run Bader using Yu and Trinkle refinment for my structure, the command I am using is bader -r -3 CHGCAR -ref CHGCAR_sum It started and then killed giving me GRID BASED BADER ANALYSIS (Version 0.28a 07/12/12) OPEN ... CHGCAR VASP-STYLE INPUT FILE VASP5 format Density-grid ...

Dear Mr, I am runing VASP calculations and using Bader analysis I find that using this command bader -p sum_atom 1 2 3 ... CHGCAR -ref CHGCAR_sum I can add the charge of specific atoms in my system, however at the interface (in my project) Bader boundaries around each atom is a bit large and makes ...