Messages

1

Scripts, Tutorials and Applications / Re: calculate band structure of a two probe system

« on: August 2, 2010, 11:04 »

hello zh
   thank you for your reply and your suggestion. when set up the configuration of molecule adsorbate graphene, i did do what you said.but i want to know the conductance of this system,so  i  change it  into two probe system. do you mean that  i can calculate the band structure using the original configuration not the two probe one, and not affecting the calculation result? please give me a hint, thank you very much.

2

Scripts, Tutorials and Applications / Re: calculate band structure of a two probe system

« on: July 24, 2010, 03:04 »

hi,Wizard,
    thank you for your reply. indead ,i havn't seen anything about the band structure reference of two probe system in ATK or VNL. but i have seen  band structure figures in some papers, such as band figures about one molecule adsorbed on graphene .by the figure ,to see how the molecule affect the electronic properties of graphene.   I don't know if they do this by equivalent bulk  two probe system? please give me a  hint,thank you.
 

3

General Questions and Answers / Re: register code

« on: July 23, 2010, 17:00 »

 hi , Wizard, thank you for your suggestion .

4

General Questions and Answers / Re: spin-polarized transport calculation with magnetic electrodes

« on: July 23, 2010, 16:56 »

 
   hi, Wizard ,what do you mean "I still think DensityMatrix is better, if you can get it to work... "  Is there anything to do when  using DensityMatrix ? i still have a problem ,when i do non-spin polarized calculation ,  can i use ElectrodeConstraints.RealSpaceDensity  unlike what you say "So, instead of having coordinates like

z=0 Ang
z=1 Ang
z=2 Ang

in a 3 Ang cell, one should use 0.5, 1.5, and 2.5 Ang."
   I'm looking forward to your reply very soon. thank you very much

5

Scripts, Tutorials and Applications / calculate band structure of a two probe system

« on: July 23, 2010, 08:58 »

 Hello!
 

 i don't know how to  calculate the band structure of a two probe system using ATK 2008.10 or VNL, Please help me . i will appreciate your help.

6

General Questions and Answers / register code

« on: July 18, 2010, 04:08 »

 Hi!
 I am a new vistor. I am appreciate your website. It's very helpful for us.  Thank you again. Now I have a problem: I was used to perform my calculation using VNL in windows XP , but recently I find when perform the two-probe calculation, the problem "out of memory" will arise. So I want to use the vnl in linux system,but I don't know if the version need a register code ,because I havn't it.

please help me .Thank you very much!