Messages

16

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.

17

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.

18

General Questions and Answers / Re: Intensity calculation

« on: October 11, 2016, 10:55 »

KIndly provide the scripts if possible to calculate the intensity of absorption or emission

19

General Questions and Answers / Re: Forces and stress

« on: October 9, 2016, 16:22 »

In the analysis we have forces and stress to be calculated for an optimized system .How to get that average value I asked.

20

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

21

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

22

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

23

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

24

General Questions and Answers / Re: Charge density distribution

« on: October 1, 2016, 13:15 »

Dear Azi,

With respect to your study I could find that you have a phase change at the valence band in the unstrained and strained material but there is no phase change at the conduction band(just see the colour bar).The phase change in the charge density plot should be the reason for opening the band gap in the material.Just refer this paper it will be apt to your studies I  think.
http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.4946362

But you need to find what kind of phase transformation it is(like anatase or rutile etc?I don't know how to find phase transformation using atk.

Thank you.

25

General Questions and Answers / Re: Solvent-Water-reg

« on: August 6, 2016, 18:39 »

Hi ,

Is it possible to implement implicit solvent model (like PCM,COSMO) and hence determine the free energy of solvation both in gas phase and solvent phase???.This is what actually I mean.

In ATK we can manually add some water molecules optimize using geometry optimization and MD to find the stability and interaction.But we can't find the solvation energy since the solvent models (implicit) not been incorporated.

Your valuable comments are highly appreciable for medical community to use ATK .

26

General Questions and Answers / Re: Solvent-Water-reg

« on: August 4, 2016, 20:51 »

What does "unlimited solvent base" mean? Any molecule as solvent? If you use DFT you are not limited in this respect, and most small organic molecules can be described well by say ReaxFF which is in ATKClassical, so this is already possible.

"Unlimited solvent base"- use solvents freely without constraints restricting to 100 or 50 in number (like what was answered under Liquids query you can use 50 or 100 water molecules using MD"

Kindly provide us scripts if possible for finding the interaction between a solid system and solvent system and hence estimate the Gibb's free energy of solvation.

Thanks in advance

27

General Questions and Answers / Re: Solvent-Water-reg

« on: July 15, 2016, 14:17 »

Dear Prof.Anders,

We are doing solubility studies for nanocarriers using graphene as the base material.To test the solubility we need to check whether the material has dipole moment or not. In ATK we have done up to dipole moment calculations but for solubility we need solvent as a medium.We tried our ATK optimized system for solubility studies alone using Gaussian 2003(it has solvents). But it is not compatible.ATK is user friendly.

In the recent post named "liquids" I found that we can perform MD simulations with our optimized systems by using around few water molecules.If you could provide the unlimited solvent base(ATK with both gas phase and different solvent phases) it would be helpful for us (medical physicists,chemists) to provide reasonable results for drug carriers which is very important with respect to saving life's of diseased people.

Thanks in advance

28

General Questions and Answers / Re: Solvent-Water-reg

« on: July 15, 2016, 08:18 »

Your valuable suggestions are highly appreciated

29

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

30

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