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 ...
Search found 7 matches
- Tue Dec 13, 2016 1:18 pm
- Forum: VTSTTools
- Topic: larger wigner seitz radius during relaxation in VASP?
- Replies: 1
- Views: 10658
- Tue May 24, 2016 8:42 am
- Forum: Bader
- Topic: Bader charges bulk vs supercell
- Replies: 0
- Views: 34316
Bader charges bulk vs supercell
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 ...
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 ...
- Wed Feb 11, 2015 9:32 am
- Forum: Bader
- Topic: Bader edges less sharp?
- Replies: 1
- Views: 13753
Bader edges less sharp?
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 ...
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 ...
- Wed Feb 11, 2015 6:31 am
- Forum: VTSTTools
- Topic: interstitial charge desnity
- Replies: 1
- Views: 7981
interstitial charge desnity
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
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
- Fri Jan 02, 2015 2:07 pm
- Forum: VTSTTools
- Topic: charge density difference calculation using VASP
- Replies: 1
- Views: 17362
charge density difference calculation using VASP
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 ...
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 ...
- Thu Dec 18, 2014 10:01 am
- Forum: Bader
- Topic: Yu and Trinkle refinment
- Replies: 1
- Views: 15198
Yu and Trinkle refinment
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 ...
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 ...
- Tue Dec 16, 2014 1:38 pm
- Forum: Bader
- Topic: Can Bader provide charge for each atom?
- Replies: 0
- Views: 24029
Can Bader provide charge for each atom?
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 ...
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 ...