Why we use single k point for single atom bulk calculations ?

06 June 2016 0 7K Report

It is always adviced to perform single point calculations for optimization of a single bulk atom and also for optimization of molecules. Can anybody explain the reason behind it.

Badges
Science topic

More Archana Sharma's questions See All

Can anyone provide an insight to the continuously decreasing value of total energy in NVT AIMD simulations ?

I am studying the stability of a system using ab initio molecular dynamics simulation (as implemented in VASP) at temperature of 500 K in the NVT ensemble with 1 fs time step. I find that the...

01 February 2018 4,081 6 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

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

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 radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View

Solving diffusion- reversible chemical reaction equation: How to solve both terms numerically?

I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...

24 January 2021 1,149 18 View

Doubt in DFT geometry preparation?

Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...

20 January 2021 6,024 3 View

Why it is required to optimize a unit cell generated from cif lattice parameters and atomic coordinates during ab initio solid state calculations?

A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...

19 January 2021 9,883 3 View

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

17 January 2021 5,522 3 View

What is the best way to calculate electrical conductivity of semiconductors and the same system with a layer of oxide using Quantum Espresso?

I have tried BoltzTrap, and EPW but I'm not sure whether Boltzmann Transport Equation is a right approach for a complex system (semi cond. + an Oxide layer or even the semiconductor itself). Also...

11 January 2021 4,597 4 View

How to calculate IR and RAMAN spectra form Born charge ?

I am using crystal 17 for my solid state ab initio calculations. For some reason the program is not able to produce the Raman spectra but have generated born charges. Is there any way to produce...

11 January 2021 2,317 2 View