Messages

1

General Questions and Answers / How large is the difference between SZ and DZP(or DZ) for gold basis?

« on: March 11, 2009, 03:36 »

Dear everyone,

      Recently, I perform the calculations of a large system, the electrods and the surface layers are chosen to be gold. In this system, the number of the gold atoms is about 200.  When I use the DZP basis for gold atoms, I find that the convergence can not be reached.
Therefore, I replace the DZP basis with SZ, and the convergence can be reached. But I think it is very different between the SZ and DZP results. So, I would like to know how large the difference is between SZ and DZP(or DZ) for gold basis, whether the qualitative results remain or not. Could someone provide some test results about the different basis for gold? I will appreciate any reply.

2

General Questions and Answers / Re: how to choose the eigenstates in the vnl plot

« on: February 24, 2009, 13:10 »

Yes,if I give the label argument to addToSample(), the list will appear. But if I do not, the list will not appear. So, it is very trickly.
Anyway, I appreciate Anders Blom's reply.

3

General Questions and Answers / Re: how to choose the eigenstates in the vnl plot

« on: February 24, 2009, 12:03 »

Thanks a lot!  Since I do not add the label for the eigenstates, there is no list of the eigenstates in the VNL file. This is the reason why I do not know how to choose the eigenstates. But acoording to the example file of imperfect Al wire(imperfect_alwire-transm-eigenvectors.py), no label is added to distinguish the eigenstates. So, I wonder if the file 'imperfect_alwire-transm-eigenvectors.py' can be used to calculated and labe the eigenstates. 

4

General Questions and Answers / how to choose the eigenstates in the vnl plot

« on: February 24, 2009, 10:09 »

Dear everyone
     
       For the example of imperfect Al wire, if I have got the two eigenstates and stored them in the *.vnl file, how can I choose which eigenstate is plotted in the vnl through Nanoscope?