Topics

1

General Questions and Answers / Work function of functionalized graphene

« on: June 7, 2019, 13:33 »

Hi,

Request the procedure for computing the work function of functionalized graphene nanoribbon..For silver we have but what are the parameters to be fixed if we are to compute workfunction of GNR.A detailed procedure could help us in this regard

Already we are calculating chemical potential during optimization process.Can we use that result as work function or not???

2

General Questions and Answers / Band structure Energy

« on: May 14, 2019, 09:23 »

Hi,

1. We are getting bandstruture diagram appearing as Energy Vs Brillouin zone. What does that diagram signify in our software--Is it E-E_F Vs Brillouin zone (or) E Vs Brillouin zone.

2. Is the Brillouin zone plotted in X axis and the k points are same or not???

Your reply is highly appreciated in advance.

3

General Questions and Answers / Graphene-reg

« on: January 16, 2018, 12:31 »

For graphene the first brillouin route is Gamma,M,K,Gamma

For ribbon it is denoted as Gamma,Z

In my system ZGNR the valid point symbols in ATK are shown as Y,X,Z,G
What does Y,X signify in ATK??? Z signify the K and G the gamma point

Should we use G,Z or Y,X,Z,G

4

General Questions and Answers / Brillouin Zone -reg

« on: January 16, 2018, 10:59 »

Hi,

When functionalization of ZGNR is being done the following Brillouin route is specified under band structure as valid point symbols viz., Y,X,Z,G.

Is that sequence Y,X,Z,G correct to be followed.

Dirac cone is the one which is at Z point in the sequence Y,X,Z,G???Is that correct???

A sample file has been attached for the band structure of functionalized ZGNR.

5

General Questions and Answers / Molecular orbital diagram

« on: October 11, 2016, 11:11 »

Hi,

Is it possible to make the molecular orbital diagram through ATK???
Kindly provide the necessary tips.
The MO diagram describes about the stability of structure formation and also tells about the diamagnetic/paramagnetic nature of the structure.if we have 20 atoms we can draw but since wehave around 325 valence electrons we need your help.

6

General Questions and Answers / Electron difference density of bulk and individual atoms

« on: October 1, 2016, 13:51 »

We have the script to calculate the over all electron density for a complete system.

Could you provide atk users with a script for calculating the overall electron difference density for the complete system or independent atoms??

Thank you

7

General Questions and Answers / Forces and stress

« on: October 1, 2016, 13:47 »

Hi,

We optimize a system through functionalisation.How to calculate the average vale of forces and stress. We get the force and stress components in three dimensions.

Thank you

8

General Questions and Answers / Electron density of a specific energy level

« on: October 1, 2016, 13:45 »

Hi,

How to obtain the electron density of a specific energy level (or) electron density of a valence band/conduction band.

We have the codes to calculate the overall electron density of a system.But not for individual electron density of each energy level or energy bands like valence band and conduction band.

Thanks

9

General Questions and Answers / Intensity calculation

« on: October 1, 2016, 13:27 »

Hi

ATK provides vibrational analysis and gives the wave number.How to calculate the intensity of absorption in order to have a plot between intensity and wave number obtained through vibrational modes.

Thanks in advance

10

General Questions and Answers / Phonon calculations-energy minimization-frequency-reg

« on: July 14, 2016, 15:19 »

Hi,

We are running our calculations on 4 MPI process(1 master+3 slaves) using ATK 12.8.2 version.Can we do phonon frequency calculations in this version.If then kindly provide us with the compatible script???

thanks in advance

11

General Questions and Answers / Solvent-Water-reg

« on: July 14, 2016, 15:13 »

We can do MD simulation using ATK.
Is it possible to provide a script to find solvent interaction studies ??
We can calculate up to dipole moment which is directly related to Gibb's free energy of solvation.

I tried to run my scripts optimized in ATK and having done the dipole moment calculations to run using Gaussian 2003 for predicting solvent interaction. But the compatability failed in Gaussian whereas ATK provides the compatibility.

Since I papers where people have worked up to gas phase dipole moment calculations using ATK.having the MD simulation if you could provide solvent interactions we(medical physiscts researchers) will be highly grateful

12

General Questions and Answers / Global minimum for bulk-reg

« on: July 14, 2016, 15:07 »

Hi,

The total energy of a functionalized carbon system of mine was obtained as follows.

total energy with k points 150 and mesh cut-off 350= -12053.11237 eV
total energy with k points 150 and mesh cut-off 350 after creating bond length change= -12053.12018 eV
Is it under global minimum???

13

General Questions and Answers / Magnetic moment

« on: May 26, 2016, 14:55 »

Hi

How to calculate magnetic moment through atk 12.8.2 version with parallised codes???
Kindly provide the scripts

Highly appreciated

Regards
GJK

14

General Questions and Answers / Restarting a calculation-chk file or trajectory path

« on: May 26, 2016, 13:34 »

Hi,

When I performed geometry optimization it was cut off suddenly due to a power problem.

I have saved the trajectory(35 images) and also located the chk file from the tmp folder(our jobs are running on the newly implemented mpich paralliesed codes)

Which is best to re run the optimization chk file or the trajectory 35th image with a force component of 0.17 eV/A???

or

is it ok to restart the calculation newly from the chk file???

15

General Questions and Answers / Volume

« on: May 19, 2016, 14:39 »

Hi,

The polarisation can be calculated using dipole moment/volume.

The volume that we get in the lattice parameters is the volume of the periodic structure(including super cell volume) or the over all volume of the structure alone???