What does the K-point density in solid states calculations mean?

Naiwrit Karmodak @Naiwrit_Karmodak

05 May 2014 1 4K Report

What values are generally given?

Herbert H H Homeier

There are quite a few data and links to be found in

https://materialsproject.org/docs/calculations

Badges
Science topic

More Naiwrit Karmodak's questions See All

How to control temp. fluctuation and restarting Ab-initio MD in VASP ?

How the sigma value monitors the fluctuations in the temperature during MD. Does it mean, increasing sigma value allows the fluctuation near the expected temp. I would like to know how to control...

06 July 2016 8,654 7 View

How can I measure the direct and indirect band gaps from an output band structure file?

05 June 2014 7,038 2 View

Why does the Band structure in Carbon nanotube show both metallic and semiconducting behaviour?

In case of CNTs, if the n value ( for zigzag type ) is multiple of 3, the band structure shows metallic behavior but when n value is not the multiple of 3 it shows semiconducting behavior. Why is...

05 June 2014 7,876 2 View

Can anyone help with Materials Studio?

In Materials Studio there is an option under Build called bonds and under that we find two tabs showing bonding scheme and connectivity option. Now in bonding scheme there is a window with lot of...

04 May 2014 2,511 0 View

Can anyone help with materials studio?

After forming the whole unit cell with a specific space group, one of the atoms has to be removed, provided that the other atoms of similar type within the unit cell remain as they are. How can...

04 May 2014 1,390 4 View

What is the effect of adding Temperature Factors for atoms in a solid?

While creating a unit cell within Materials studio, there is an option in add atom window that contains temperature factors. While adding the atoms do we have to mention the isotropic or...

04 May 2014 5,669 6 View

What can I do to get the bonds between nearest neighbors in Materials Studio to have an idea of the complete structure?

I imported a .cif file in Materials Studio but the bonds with in the atoms are not visible. What can I do to get the bonds between nearest neighbors to have an idea of the complete structure?

04 May 2014 3,017 3 View

During a generation of the pseudopotentials of an atom, what does the reference atomic configuration mean and how is it chosen?

Pseudopotentials

03 April 2014 1,535 1 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View