Messages

1

Scripts, Tutorials and Applications / Re: Extracting data from a VNL file

« on: July 13, 2010, 07:36 »

When I tried ipsecog's method using ATK2008.10 in the linux system by excuting the extract_from_vnl_file.py file with the command "atk -i extract_from_vnl_file.py", there was an error:
      2
----> 3 filename = raw_input('Please enter VNL file name: ')
      4 try:
      5     f = zipfile.ZipFile(filename,'r')
      6 except:

EOFError: EOF when reading a line
WARNING: Failure executing file: <extract_from_vnl_file.py>
what is the solution? Thanks

2

General Questions and Answers / Re: VNL files

« on: July 16, 2009, 03:47 »

Zh,Thanks a lot.

3

General Questions and Answers / Re: VNL files

« on: July 15, 2009, 04:25 »

Hi,Zh,thanks for your reply.according to your answer, I just can plot the molecular's structure. However, my question is how to view the calculation result with the atom's coordinate.Maybe Mathlab can be used, but I prefer to show all the atom with corresponding caculation vale at the schematic at the same time, just as use VNL to see the ElectronDensity.

4

General Questions and Answers / VNL files

« on: July 14, 2009, 14:52 »

Hi,everybody,with the  value and corresponding atom's coordinate, how to create the files so as to view at VNL or other tools?
such as:
# Index  Element  x (Ang)  y (Ang)  z (Ang)   Population
      0       C      6.10     5.00     5.54            1.23333
      1       C      8.94     5.00     5.54            1.12
      2       C     10.36     5.00     5.54            0.89
      3       C     13.21     5.00     5.54            1.2
      .............
Thanks a lot.

5

General Questions and Answers / Re: bilayer graphene nanoribbon and two-probe system

« on: July 9, 2009, 09:15 »

Zh,Thank you very much for your kind  assistance.

6

General Questions and Answers / bilayer graphene nanoribbon and two-probe system

« on: July 8, 2009, 08:09 »

Hi,everybody,do anyone has the script to create bilayer graphene nanoribbon? and can we use
the bilayer graphene nanoribbon to build two-probe system and calculate transport properties
with ATK? I will appreciate if anybody give me the clue or some reference papers.