Messages

1

General Questions and Answers / Re: question about Li-H2-Li two-probe system

« on: May 19, 2009, 05:29 »

hi, I calculate the tran-spectrum for two-probe system, but I often find some questions, such as:
1.# Warning : Simple partition used, performance issues may occur!
2. runtime_parameters = runtime_parameters
    NLValueError: Increase the basis set size. The number of basis functions is less or equal to the number of electrons.
3.ATKError: Exceeded maximum number of self-consistent iterations.
   

          I want to correct these mistakes,  how to do?       thank you.........

2

General Questions and Answers / Re: question on two-probe model setting up

« on: May 15, 2009, 14:17 »

I think  you can adjust the  position of  two H2, it look like translate the Li....
       I hope this will help you!

3

General Questions and Answers / Re: question about Li-H2-Li two-probe system

« on: May 14, 2009, 13:33 »

thank you , I will try .........

4

General Questions and Answers / question about Li-H2-Li two-probe system

« on: May 14, 2009, 05:45 »

hi, I set up a Li-H2-Li two-probe system, followingthe VNL version 200810 tutorial,and the results about tran-spectrum is very well,but when I change Li to AU ,tran-spectrum shows that tran-coefficient is 0, this is reason I do not kown ,why??? please help me,thanks ..