Messages

1

General Questions and Answers / Re: Wrong bandgap calculated for Cu2O using DFT+U

« on: July 24, 2016, 07:36 »

Thanks for the clarification.

2

General Questions and Answers / Re: Wrong bandgap calculated for Cu2O using DFT+U

« on: July 22, 2016, 10:45 »

The value of U can be varied but is there any way to change the value of exchange parameter J?

3

General Questions and Answers / Re: ZGNR-BNNR structure and optimization

« on: November 27, 2015, 17:33 »

If you are dealing with nanoribbons then your k-point sampling is not correct. You should select k points which give  periodicity along that of ribbon and only 1 point in rests of the two directions.

I think first method is more appropriate since in second method you might miss the global minima of the system. To find correct lattice constant, you can use total energy minimization method i.e. plotting total energy as a function of lattice constant.

Best Wishes

4

General Questions and Answers / Re: Efficient way to Calculate the charge transfer

« on: December 15, 2012, 07:14 »

many thanks..

5

General Questions and Answers / Re: Efficient way to Calculate the charge transfer

« on: December 14, 2012, 06:49 »

Hello zh,
Thanks for the reply.. I want to calculate the charge transfer for a doped graphene system! How it can be calculated with this relation? As the atomic positions may change after optimization..

6

General Questions and Answers / Efficient way to Calculate the charge transfer

« on: December 12, 2012, 10:53 »

Hello Everyone,
Is there any more efficient method (other than the Mullikan population) for calculating the charge transfer?

7

General Questions and Answers / Re: Regarding Calculation time

« on: May 5, 2011, 18:57 »

dear sir,

does the calculation time also depends upon potential used for the same system e.g. LDA, GGA etc?

8

General Questions and Answers / Compatibility of older version results with new version

« on: February 11, 2011, 10:42 »

Dear Sir,

       Kindly tell me if I'll upgrade my older version (2008.10) of ATK-VNL to new version 2010.8 then can I use my older optimized structures as input for further calculations with new version?

9

General Questions and Answers / Calculating Charge transfer and PDOS

« on: January 18, 2011, 11:06 »

Dear all,

Is it possible to calculate charge transfer and partial density of states using ATK-VNL?
Please help..

10

General Questions and Answers / Calculating Work Function Using ATK-VNL 2008.10

« on: January 18, 2011, 08:33 »

Kindly tell me how to calculate work function of metals or graphene using version 2008.10?
If there is any script, please provide me..

11

Future Releases / DOS Calculatons for graphene nanoribbons

« on: January 3, 2011, 08:48 »

I strongly recommend that there should be facility of calculating density of States for graphene nanoribbons. Old version only calculate DOS for two probe systems and not for nanoribbons..

12

General Questions and Answers / DOS Calculation With latest version

« on: January 3, 2011, 08:44 »

Kindly tell me if there is possibility of calculating Density of States for Graphene nanoribbons?
DOS calculation is available in old version (2008.10) but only for two probe system and not for ribbons..

I am interested in DOS calculations for nanoribbons not for two probe systems..

13

General Questions and Answers / Re: I-V curve plotting

« on: October 27, 2010, 08:52 »

Yes if we have data we can plot with many methods but I am asking for I-V characteristics for two probe systems..


is there any script for that particular plotting?

14

General Questions and Answers / I-V curve plotting

« on: October 13, 2010, 08:19 »

Kindly tell me is there any script to plot voltage versus current curve using 2008.10.0 ?

15

General Questions and Answers / Re: Plotting DOS with ver. 2008.10.0

« on: October 13, 2010, 08:13 »

the manual for 2008.10 shows how to do DOS for two probe systems

How to plot DOS for graphene nanoribbons? In manual DOS calculations for two probe is given but not for nanoribbons..