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 rela...

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 g...

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 1...

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 m...