Messages

1

General Questions and Answers / Re: Blue phosphorene

« on: August 29, 2014, 08:04 »

Sir,

As Per "PRL 112, 176802(2014)"  blue phosphorene  have the graphene like structure, I have replaced all the carbon with phosphorous and adjust the bond length as given in this paper, But I didn't get the same result even using same computation parameters, Please suggest me if I am wrong.



Thanks with regards
Sumit

2

General Questions and Answers / Blue phosphorene

« on: August 25, 2014, 15:27 »

Hello,

I am trying to make the structure of Blue phosphorene, but not getting it,
Please suggest how I can make it....

Thanks With Regards
Sumit

3

General Questions and Answers / binding energy of hexagonal nanowire

« on: August 1, 2014, 08:30 »

If we are going to analyse bulk structure of InAs it contains only two atoms however if we make the hexagonal nanowire by this of 5A diameter it contains more then 30 atoms, so how we can find out the binding energies for hexagonal nanowire please help me out........



Thanks with Regards

4

General Questions and Answers / hydrogen passivation of III-V nanowires

« on: July 18, 2014, 15:31 »

Hello Sir,
I am using ATK 13.8.0,
I have made a hexagonal shaped nanowire of III-V compounds mainly In,B-V using builder, but I am not able to passivate them by hydrogen by simply pressing that "Hydrogen passivation" ICON
While lots of papers available Hydrogen passivated nanowires....

Please Suggest me How they can get passivated. 


Waiting for your reply

5

General Questions and Answers / How to examine the optical spectra

« on: March 1, 2014, 14:01 »

In the optical spectra of the (5,5) CNT i am getting the three curves corresponding to 3 different diagonal component of the Exx, Eyy and Ezz, which one is significant, or how to calculate dielectric constant from these curves.




Thanks

6

General Questions and Answers / Re: warning devide by zero

« on: February 21, 2014, 08:00 »

Thanks for this reply
Necessary to take same K points in optical spectra .....

7

General Questions and Answers / Re: warning devide by zero

« on: February 18, 2014, 08:37 »

i am attaching the python file which i have used to calculate the optical spectra....
ad script which i have used to calculate absorption cofficient and refractive idex..

8

General Questions and Answers / Re: warning devide by zero

« on: February 17, 2014, 11:01 »

I am using 1x1x20 k points and double zeta double polarize basis set for calculating the optical properties of (5,5) CNT, it is calculating optical spectra but on running the script for the refractive index and absorption coefficient it is showing the  run time error :"divide by zero encountered in divide".
    I am also attaching the images for them:
please suggest me what to do

9

General Questions and Answers / warning devide by zero

« on: February 12, 2014, 09:38 »

when i am calculating the absorption coefficient and refractive index from the absorption spectra graph(dielectric constant) from script given in tutorial for (5,5) CNT. it is showing some warning :"divide by zero encountered in divide ". and it is not showing any result for refractive index. in figure window. I am not able to understand what to do, please suggest me. I have used MGGA and GGA RPBE both for calculation. 

10

General Questions and Answers / Re: Error message

« on: December 19, 2013, 06:15 »

I am calculating the Phonon bandstructure of (5, 5) CNT with 4 repetition in Z direction ,Using my system which is having i7 processor and 2 GB ram

11

General Questions and Answers / Re: energy of isolated atoms

« on: December 18, 2013, 08:04 »

Sir,
     I am little bit confused that I have to consider that single atom in an unit cell , if yes so which unit cells i should used for Ga and N atom, or I should go with out considering any unit cell, with inserting it in builder and go for the calculation.

12

General Questions and Answers / Error message

« on: December 18, 2013, 07:59 »

Sir,
I have reduced the repetition and run it with minimum no. of atoms possible, but it is again showing the same error message "The application has requested the run time to terminate it in unusual way .Please contact the application support team for more information", can You suggest me the minimum memory requirement for calculation of these properties with structure having the atoms near about 100.


With Highest Regard

13

General Questions and Answers / Error message

« on: December 17, 2013, 07:09 »

Sir,
 When I am calculating the Phonon Bandstructure of Carbon nano tube with near about 80 atoms,
I is always getting failed and showing the message some thing like "VNL has terminated in unusual way "
Please suggest me what should i do .....

With highest regard

14

General Questions and Answers / energy of isolated atoms

« on: December 10, 2013, 10:21 »

Sir,

I have to calculate the total energy of isolated Gallium  and isolated Nitrogen atom, how can i calculate using VNL......

please mention procedure for this...


with highest regards

15

General Questions and Answers / Total Energy of isolated atoms

« on: December 3, 2013, 12:04 »

Sir,

I have to calculate the total energy of isolated Gallium  and isolated Nitrogen atom, how can i calculate using VNL......

please mention procedure for this...


Thanks