thank you !

thank you! I got the result again!
31  -1.013910e+00   2.000000e+00
   32  -2.222022e-01   1.999630e+00
   33   2.435497e+00   2.435170e-41
   34   3.346397e+00   1.213685e-56
   35   3.420903e+00   6.799111e-58
   36   3.620254e+00   3.044473e-61
   37   4.125264e+00   9.993783e-70
Does it mean the quantum number of LUMO and HOMO are 33 and 32,respectively?

    I have obtained the molecularEnergySpectrum.  A part of content as below:
           # Line 31 in data set 0
  2.000000e-01  -1.013910e+00
  8.000000e-01  -1.013910e+00

# Line 32 in data set 0
  2.000000e-01  -2.222022e-01
  8.000000e-01  -2.222022e-01

# Line 33 in data set 0
  2.000000e-01   2.435497e+00
  8.000000e-01   2.435497e+00

# Line 34 in data set 0
  2.000000e-01   3.346397e+00
  8.000000e-01   3.346397e+00

# Line 35 in data set 0
  2.000000e-01   3.420903e+00
  8.000000e-01   3.420903e+00

# Line 36 in data set 0
  2.000000e-01   3.620254e+00
  8.000000e-01   3.620254e+00
Does it mean the quantum number of LUMO and HOMO are 33 and 32,respectively?

the attachment is the transmission spectrum. Did the size of unit cell is the factor to cause the problem ? How can i choose the periodic boundry?

the problem wasn't solved after I use DirectSelfEnergy instead of KrylovSelfEnergy. So I confused by this case. Could you check the file for me again.thanks!

Dears:     
 I get the I-V curve which contained a strange phenomenon. I doublt that this case can't be occurred. So I want to get authority reply from you. the picture was in additional information. thank you!

　　　Thanks a lot! I think I understand your meaning!

　　　Thank you for your advice! Although the electron properties strongly depend on the electronic structure of molecules bridged between electrodes, we cann't exculde the influence of electrodes on whole device! However, how can we assure the sense of periodic boundry at X,Y direction if we use the virtual electrodes which have large padding region!

Thank you. But if make the padding region larger enough at X,Y direction ,can we avoid the interation between the molecule and its mirror?

Dir sir:
      As we know, the electrode is periodic at x,y directions. And we should make the size of electrode larger than the molecule at X,Y directions to avoid the interation between the molecule and its mirror. But in some paper , the figure shows that the molecule size is larger than electrode. So I am confused by this case. Could you show me more tips on this?
      the additional figure is the case which I mentioned!

      ok,I will told teacher upgrade the software!  My teacher will cry for installing the software so frequently!   Hope this problem can be solve!

I have posted my script through the email!
Thanks!

Dear sir:
        we have installed the lastest version of atk 11.2.1. A error appeared as below:
       terminate called after throwing an instance of 'MathException'
       terminate called after throwing an instance of 'MathException'
       terminate called after throwing an instance of 'MathException'
       terminate called after throwing an instance of 'MathException'
I have search the same error from the internet.　　　　　　　　　　　　　　　　　　　　　http://quantumwise.com/forum/index.php?topic=975.msg4885#msg4885
(the error nearly same as mine).　
But it didn't give us a hint. So I need your help.
thanks!

Dear sir :     
      in the initial module of the scripter panel, We can set the spin value(relative) of each atom. the value range from -1 to 1. But my confusion is what is the value stand for? My understanding on the meaning of value which set to 1 or -1 is all the unpaired electrons directed to one direction.And the value equal to 0.5 means half of the unpaired electrons directed to one direction. If my understanding is right, my problem is when someone set the value to 0.77, how does  the software work?
        thanks for any advices!

Thanks for putting pressure on sales office. We have installed the lastest version of ATK. We will try again. Wish everything goes well!