How to calculate Kgrid-points in SIESTA?

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I am trying to find phonon, and when i run calculations, there is error ?

how to fix this error, from phq_readin : error # 1 DFPT with the Blochl correction is not implemented I am attaching my ph.in file.

23 July 2024 4,649 2 View

Cresyl violet Nissl Staining ?

Kindly confirm how to distinguish glia cells and neurons using cresyl violet staining. Also, using cresyl violet nissl staining how to identify the apoptotic neurons ? Does this stain stains...

18 July 2024 2,420 0 View

Apoptosis and MTT Assay ?

Kindly confirm can we do MTT assay for quantification of apoptosis. Is MTT Assay a valid assay to quantify apoptotic cells ? What about LDH assay ?..how is it better for apoptosis quantification...

08 July 2024 5,482 2 View

Price for side scan bathymetry instrument ?

We want to purchase few units

26 June 2024 3,068 0 View

Can someone help me getting the published version of a research article?

I needed help to get the published final version of a research article titled: "Alterations in placental long chain polyunsaturated fatty acid metabolism in human intrauterine growth...

11 June 2024 3,120 2 View

What happens to qPCR if extension step is not included?

I am trying to measure telomere length in human DNA samples through qPCR. In the protocol, they have not included extension step. Can anybody explain how a qPCR can work without an extension step?...

31 May 2024 514 2 View

Im looking for the Cloud Technology research guide in mangalore. Can anyone recommend some names on which we discuss ?

28 May 2024 2,865 1 View

Standardisation happening in all sectors across the globe by various international bodies, then why not standardise“National Government Functioning” ?

Quality Infrastructure ( QI ) has been established across the globe to create a mechanism for independent third party assessment of products, services and processes. It plays a pivotal role at the...

16 May 2024 4,703 10 View

How can we Map availability and quality of Water using satellite images using AI?

Satellite images are available for various bandwidths. How can we reap benefits of AI to classify and recognise the status of water bodies? How can we predict the availability of quality water for...

16 May 2024 3,523 2 View

With the advancement in Agricultural Sciences, can we get Olive Oil at an affordable price in global market due to its health benefits to humans?

There are numerous cooking oils are available in international markets for mass consumption at an affordable prices. Due to health benefits, can we make available the Olive Oil at reasonable...

08 May 2024 4,526 3 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

Can someone help me to model a core-shell nanostructure in GDIS and subsequently prepare the fdf file for using in SIESTA?

I am very new to the material modelling in GDIS. So, I want to learn how to model a nanostructure specifically core-shell in GDIS.

28 June 2024 5,224 0 View

How to find Gibbs's free energy in SIESTA Code ?

HOW TO FIND ZERO POINT ENERGY AND ENTROPY IN SIESTA WHICH REQUIRED FOR GIBBS FREE ENERGY CALCULATION ?

15 May 2024 3,188 1 View

Elastic Constants and Mechanical Properties in Siesta?

Can anyone share how to calculate the elastic constants/ mechanical properties using SIESTA code?

07 May 2024 9,772 4 View

How to get B.inp GGA for generate vdW pseudopotential of atom in SIESTA?

On the page I currently cannot download it, or if you can guide me to generate it.

21 February 2024 4,374 0 View

How to run DFT-D3 with SIESTA code?

29 December 2023 1,968 2 View

What type of laptop 💻 or workstation laptop is good for fast simulations in computational physics/chemistry?

How much power full laptop or workstation laptop is good for fast simulations in physics and chemistry as well as to run siesta, virtual machine, Ubuntu and linex please?

04 December 2023 3,202 3 View

It is needed for a supercell band structure unfolding? If yes, how I can do it in SIESTA?

I don't understand how I can do it

09 September 2023 3,265 1 View

Why are the lattice parameters shorter than crystal after optimization with Siesta code?

Dear Siesta users, I'm trying to perform the optimization of a unit cell composed of four molecules of a neurotransmitter (for reference, the type of crystal is similar to: J. Appl. Phys. 129,...

12 July 2023 6,787 2 View

I am trying to optimize GaN nanoribbon using Siesta but after optimization some bonds are absent in the structure. Which parameter is responsible for?

Siesta Density functional Theory DFT

06 June 2023 6,995 0 View