Topics

31

General Questions and Answers / spin polarized calculation

« on: July 24, 2011, 08:13 »

Dear,
    I want to know how to set up the spin parameters in a spin polarized calculation for a two probe system and the physical meaning of these parameters.
    Thanks a lot!

32

General Questions and Answers / parallel calculation

« on: July 19, 2011, 15:15 »

Dear,
    I want to know how to make parallel calculation in a workstation with 8 microprocessors for saving time and larger system? The OS is windows server 2008. Thanks Very much!

33

General Questions and Answers / How to calculate molecular orbitals using ATK

« on: July 17, 2011, 10:25 »

Hello,
     I want to calculate molecular orbitals for a certain molecule, but i do not konw how to determin the quantum number used in the eigenstate function? Can anybody give me an example? For instance, the quantum numbers for HOMO and LUMO. Thanks!

34

General Questions and Answers / device calculation

« on: July 1, 2011, 04:01 »

Dear everyone
    I a newcomer on ATK. I have several questions that confused me.
    (1) Does the DOS calculation for a two probe or three probe system  represent the central region of thses systems?
    (2) How to determine the quantum numbers in the eigenstates in the calculation?
   Thank you very much!!!

35

General Questions and Answers / plot wave function

« on: March 30, 2011, 04:16 »

Hello:
       I am wandering whether i can plot wavefunctions of a particular eigenstate or plot electron density over a particualr energy range.
       
       Thanks a lot!

36

General Questions and Answers / application is terminated unusually

« on: February 23, 2011, 14:58 »

Dear
       
   When I calculate the effect of changing the external bias on a three terminal device, calculation on the loop of voltages of two probes is terminated in an unusually way when the gate bias is fixed at 1V and the voltages loop from 0V to 1V. the first point at 0V goes well, however,when it comes to the second point, the calculation collapsed. The following is the inference: this application has requested the Runtime to terminate it in an unusual way.
     Thanks!

37

General Questions and Answers / parallel computation in windows OS

« on: February 21, 2011, 14:37 »

Dear
      I a beginner on ATK 10.8. I want to know the way of parallel computing at Windows server OS(32 bite).
Thanks a lot!