Shakeel Ahmad

19 Questions 20 Answers 0 Followers

Questions related from Shakeel Ahmad

Is it possible to use GPU for Material Studio simulations on a local computer?

My dear researchers, I'm now using CASTEP module in Materials studio package 2017. However, it doesn't supports GPU calculation, and only CPU calculation is available. Is there any method I can...

04 September 2024 9,016 1 View

When such kinds of graphs on CASTEP appear and what is the physical meandings ?

During calculations, sometimes I face such graphs. I want to know their physical meaning and why they appear. please

22 December 2023 9,502 1 View

How I can build crystal structure for X60Y5Z35 formula in CASTEP?

I want to build a crystal structure using the below information: Lattice constant: a=b=c=3.867 A Structure: FCC. I am unable to build. Can anyone guide me on how I can build in CASTEP? Bundles of...

30 November 2023 5,935 2 View

How I can resolve the current issue?

I am working on a material using the GGA-RPBE functional in the CASTEP tool for the elstic constant calculations. I am facing errors again and again and am unable to resolve this issue. I am not...

02 November 2023 2,746 7 View

How to find gravimetric hydrogen g_w?

I am working on hydrogen storage application and I want to find gravimetric hydrogen value kindly help me how I can find it?

25 July 2023 9,387 0 View

Can electrochemical properties be studied using CASTEP ? if yes kindly guide me how?

Can anyone guide me regarding the above query? I will be thankful.

07 February 2023 7,258 1 View

I am doing doping using DFT based CASTEP tool and I have tried many times unfortunately I got failed job. How can I deal with this?

After doping when I run job failed again and again. The image is attached. Kindly guide me. In advance bundles of thanks.

13 November 2022 5,252 14 View

How I can find value of "p"?

I want to find the gravimetric ratio but am facing a problem calculating "p". Kindly guide me. Using this formula see the image.

28 August 2022 1,349 0 View

Why do reflectivity and absorption coefficient increase with increasing pressure when using CASTEP-DFT?

Using CASTEP I studied optical and electronic properties under increasing pressure effect. Observing absorption coefficient, reflectivity, conductivity, and band gap increase with increasing...

02 August 2022 8,705 0 View

How we can find absorption edge?

What is an absorption edge? what it's the function? how we can locate/ mark?

12 March 2022 245 2 View

With increasing pressure the band gap increasing while lattice parameters decreasing? Why?

For lithium niobate, as I increase the pressure as a result the bandgap also increases but lattice parameters decreases. I am applying equal pressure in all directions (x, y, z). anyone can...

11 March 2022 9,470 6 View

What will be the Wyckoff positions for C2/c space group for compound LiFeSi2O6 in CASTEP code?

I am finding atomic positions of above mentioned compound with 15-C2/c group. I am not finding please anybody help.

06 January 2022 3,786 1 View

What are the formulae of Voigt, Reuss and Hill Poisson ratio ?

What are the formulae of Voigt, Reuss and Hill Poisson ratio in terms of independent elastic constants (C11, C12, C44) or in terms of bulk and shear moduli for cubic ? Whether they are same or...

28 December 2021 10,017 1 View

What is the difference between them ?

One Bulk modulus value we get in BFGS and other bulk modulus value CASTEP give us during elastic constant analysis. Now my question is that what are difference between them ? why they are...

26 December 2021 9,266 0 View

If any perovskite material has 0 bandgap energy, what its mean ?

I am working on Perovskites oxides (Niobium based) for orthorhombic phase using space group 62-Pnma with the help of DFT based CASTEP code. I found zero bandgap energy. Now anyone can guide me...

12 November 2021 7,105 4 View

What mean of zero band gap ?

I am working on LiNbO3 (space group: 62-Pnma, orthorhombic with suitable lattice parameters) using DFT based CASTEP code. I found band gap zero eV. Now how me should handle it for different...

11 November 2021 9,693 5 View

How I can quickly optimize the geometry of any compound in CASTEP material studio ?

Need help and guidance. My system specifications are: Processor - Intel (R) Core (TM) i5-8250U CPU @ 1.60 Hz a.80 GHz Installed Memory - 8.00 GB (7.76 GB useable) System type: 64 bit operating...

28 October 2021 6,727 3 View

Any ABX compound which can be studied for medical applications as well as for solar cells using density functional theory ?

I am finding a compounds which can be studied using density functional theory through CASTEP software. Kindly help. Thanks in advance.

14 October 2021 483 1 View

How I can handle Mendeley Desktop word plugin ?

I have installed and uninstalled Mendeley Desktop Word Plug-In many times but in MS word Mendeley word plug in is not showing. kindly guide me how I can tackle it.

26 September 2021 2,283 2 View