Cohen-Chadi mesh and why is it not better than Monkhorst-Pack mesh ?

Boddepalli Santhibhushan @Boddepalli_Santhibhushan

09 September 2018 0 824 Report

Dear Computational Physicists,

Can you please explain in simple terms the Cohen-Chadi scheme for k-point sampling. And also why it is not preferred in density functional theory calculations of periodic systems over the Monkhorst-Pack scheme, please.

Badges
Science topic

More Boddepalli Santhibhushan's questions See All

Graphene is Organic or Inorganic material ???

Graphene is Organic or Inorganic material... In which of these two classifications graphene fits in ?

06 July 2018 5,744 2 View

Surface Area of Graphene ????

Dear all, The surface area of graphene is known to be 2630 m^2/g. However, my question is, whether this amount refers to sum of upper and lower surfaces of graphene? or of only one surface...

05 June 2017 1,273 6 View

Is removing an electron from the surface of gold needs more energy and difficult than silver?

The work function of gold (5.2 eV) is higher than silver (4.4 eV). Does it mean, removing an electron from the surface of gold needs more energy and is difficult than silver?

03 April 2017 9,982 3 View

Why the energy of an electron dominant system (material) decreases when positive voltage is applied?

Energy of an electron dominant system decreases when positive voltage is applied, while it increases when negative voltage is applied, why?

02 March 2017 7,286 0 View

Are the dative bond electrons less localized than other covalent bond electrons?

Are the dative bond electrons less localized than other covalent bond electrons, since the dative bond electrons come from same atom and the other atom handles extra electron.?

02 March 2016 4,503 1 View

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 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

Hello Everyone ! I'm looking for a good journal to publish my manuscript with low publication cost?

I am Looking for a Science Journal with good impact factor and low publication cost to publish a review paper. Your suggestions would be appreciated.

06 August 2024 6,796 3 View

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...

06 August 2024 1,896 1 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View