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

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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 6,988 2 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

Why do the air flow results vary totally when adding scalar in CFD ?

Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...

25 February 2021 9,602 4 View

Is there a suitable way to confine cell attachment area inside a multi-well plate?

Are there any types of cylindrical cell culture inserts that are designed to confine cell seeding area? Say, if I'm using a 12 well plate (3.5 cm^2/well), but only want to seed cells in the middle...

22 February 2021 7,127 4 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

Hi..how to isolate crude HDL (all subfractions) from human serum by size exclusion chromatography?

I would like to know about isolation of crude HDL from serum by SEC. Is it possible to perform with a serum sample volume of

19 February 2021 5,576 2 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

How to calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

17 February 2021 9,082 3 View

Measurement of water retention in organic substrates without a pressure plate?

Hello, I'm trying to measure the physical and hydrological properties of organic substrate media. Currently, I'm referring The book Soil sampling and Methods of Analysis by Carter and Gregorich....

09 February 2021 3,233 8 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... :)