What type of effects can one study after calculating density of states for magnetic alloys using VASP?

More Enamullah Khan's questions See All

Comparision of results obtained from BoltzTraP calculation using WIEN2K and VASP

Does anyone knows the references where the transport results obtained from BoltzTraP code using WIEN2K and VASP has been compared. More clearly, I am looking for the comparison of...

07 August 2017 7,050 2 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

How can I calculate formation energy using VASP-Ab-initio?

I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.

29 July 2024 8,248 2 View

How to explain the different interaction between soluble and insoluble polymer in water?

Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.

29 July 2024 6,350 3 View

Hi there, someone has the SeinFit software for windows because I cannot download it?

DOS version.

29 July 2024 6,064 1 View

There is possible way to calculate experimental DOS from the UPS spectrum of the material. How to calculate the DOS from UPS?

Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.

29 July 2024 4,971 1 View

How to build a heterostructure of two materials having different space group?

How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?

27 July 2024 739 2 View

Weiguang Chen

For testing your caluclations ,i think you should calculated some properties that measured by experiment, such as mechanical properties, magnetic properties.

Jaafar Jalilian

Dear Enamullah,

Please more explain your means?

I don't know what do you want clearly.

Enamullah Khan

Dear Weiguang Chen, thank you very much for your suggestion...I followed...

Dear Jaafar Jalilian.. I did some of the intrinsic defects and pressure effect calculation using VASP code..

Thanks to both of you for your interest... :)