Topics

1

General Questions and Answers / PDDOS calculation along y direction

« on: March 25, 2017, 20:07 »

Dear Quantumwise developers;
 
I tried to calculate PDDOS, but the result is along Z direction, I need to investigate the alteration along Y axis of my device like the attached file.


I really appreciate you  in advance

2

General Questions and Answers / different passivation sp2,sp3, (H2,O2) in ATK 2015

« on: May 17, 2016, 22:41 »

Hi Dear ATK Developer,

in the following paper, investigate the spin properties of ZSiNRs in different passivation.

http://pubs.rsc.org/en/content/articlelanding/2013/ra/c3ra42720j#!divAbstract

1- SiH
2-SiH2
3-SiH2H
  i got the exact result  in SiH  forms using ATK2015, but i have problem with creating SiH2 and the calculation of FM,AFM and NM band structure.
also i tried to geometry optimization but still I cant achieve proper calculation.]

could you please help me?

Thanks in advance
yours
Danial

3

General Questions and Answers / calculation of dielectric function

« on: March 24, 2016, 07:55 »

Hi,
first Special thanks to Dr.Blom and his colleagues to support this great program.

I have problem to calculate imaginary part of dielectric function for different intensity of external electric field across the plane of 2D monolayer silicene versus electric vector polarization along E⊥c.  these calculations are done in Siesta not in ATK  in  following paper(fig 8 of the paper).

http://www.sciencedirect.com/science/article/pii/S1386947713001872

is it possible to explain and help me to do that?

Thanks

4

General Questions and Answers / band gap problem in H2_terminated Silicene nanoribon

« on: July 23, 2015, 18:02 »

first I should really appreciate from  Dr.Bloom and Dr.Martinez for their help and kindness.

 then  my  band gap problem in H2_terminated Silicene nanoribon, I would like to regenerate the following paper :

https://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&cad=rja&uact=8&ved=0CCIQFjAAahUKEwjN9rmqyfHGAhWK_XIKHQExABs&url=http%3A%2F%2Fwww.nature.com%2Farticles%2Fsrep10547&ei=2QixVY2mNYr7ywOB4oDYAQ&usg=AFQjCNHNmUdIXqvevCYjkWU-xHpG4vs4ow&sig2=i90SCLoj2aBuw93p8vb2Mg&bvm=bv.98476267,d.bGQ

first I create the 4-SiNR like greaphene (from plugin/ Nanoribons)  but I changed the Si-Si length to 2.27A  according to the papers.
 after that optimization geometry with maximum force  on each atom is no more than 0.01 eV/A  and also with the condition of Spin Polarization.
in the next step passivated with H2 and again optimize the structure with the same value that I had it before.
finally run the band structure calculation  .

but the result is not like the paper, I try a lot, like first passivisation . no polarization  etc.

may I kindly asked you to help me?

sincerely yours

5

General Questions and Answers / Optimize 2H terminated silicene nanoribon

« on: July 13, 2015, 22:30 »

Hi Dear ATK Supporters and Members

I have a problem with optimization of 2H terminated silicene nanoribon, I dont know how can it possible?!

I made silicene nanoribon from tutorials, and dont have any problem with H terminated,  but when I passivated it with 2H, after optimization the structure was collapsed.

May I also kindly ask you if it would be possible to help and guide me to create the  2 hydrogen-terminated silicene nanoribon ?

really appreciate you in advance.

6

General Questions and Answers / different gases

« on: March 15, 2015, 22:47 »

Hello ATK Users,

I would like to observe the effect of different gases on my structure(Mose2,Graphene and etc.), is it possible? or is there any tutorial that shows me how can I apply some gasses on structure?

thank you in advance

7

General Questions and Answers / Gemanene using Cif

« on: March 1, 2015, 10:52 »

Hi Dear ATK Users,

first of all I Should appreciate Dr.Blom et al,

I have some problem to create Germanene via Cif Tutorial..I  don't know exactly the germanene space group and WyCkoff Position, I follow  this article:

Journal of Solid State Chemistry, Volume 180, Issue 5, May 2007, Pages 1575–1581,
Synthesis, structure and electronic structure of a new polymorph of CaGe2
  Paul H. Tobash,    Svilen Bobev
http://www.sciencedirect.com/science/article/pii/S0022459607001004

but my result is not acceptable!

I'm waiting for you Tips.

yours - Danial

8

Installation and License Questions / error on Demo version 13.8.2

« on: January 31, 2015, 12:37 »

Hi Dear ATK users,

I've installed ATK Demo on win7, 64 bit but after installation this error appeared, I do every things such as restart, uninstall and install it again etc. but didn't work!



License Error: (Internal: 431 Feature: VNL)

[NETWORK] 6200@localhost - (Err: 15) Unable to connect to license server

License configuration (environment variables) in use:
---------------------------------------------------------------------------
QUANTUM_LICENSE_PATH =
QUANTUM_AUTOMATIC_SERVER_DISCOVERY =

9

General Questions and Answers / Germanane monolayerd

« on: November 30, 2014, 08:03 »

Dear All

I would like to build the unit cell of Germanane from Germanium but i have some small problem that I couldn't build it.
it would be great if help me how can create unit cell and single layer Germanium(germanane).

I really appreciate all of you in advance.