how to display the MPSH picture?

[renren123123]

Today, I face to a strange problem: in our calculation file(vnl) including MPSH, whose size is up to 20M, however, when I place it to vnl, and it only can see the two-probe system, it didn't have something about MPSH! WHy?

[Anders Blom]

If you drop the file on the Result Browser, what does it show in the tree/list in the left panel?

[renren123123]

it has some imformation about MPSH, however, it was dropped the nanorope, it didn't see except configuratoin! why? I am very worry about it!

[zh]

Something may be wrong in your input script file. Please take a look at the manual to know how to do the MPSH calculation:
http://quantumwise.com/documents/manuals/ATK-2008.10/ref.calculateprojectedhamiltonianeigenstates.html
http://quantumwise.com/documents/manuals/ATK-2008.10/ref.calculateprojectedhamiltonianenergyspectrum.html
After that, check your input script file carefully.

[Anders Blom]

When you drop it on the Nanoscope, the MPSH will not be shown automatically, you need to add it via the context menu (right-click the 3D view) "Insert".

[renren123123]

it display like the figure1:

[renren123123]

I click "inset" and check our input file, it is right as said in manual.

[Anders Blom]

The VNL file is 20 Mb? Sometimes VNL runs out of memory when reading these large files. Probably you have more than one MPSH state in it? Try putting only 1 MPSH state in the VNL file and see if this helps.

To do this, restore the calculation and only compute the MPSH state + add the configuration. I.e., you don't need to redo the whole calculation, as long as you have kept the NC file.

[renren123123]

To make sure this problem, I started to calculate a MPSH, and the size of the vnl file is only 7Mb, the problem remains.

[renren123123]

how to distill the MPSH data, can it be ploted by origin?Thank you very much!

[zh]

Did you test the example for the Li-H2-Li system? Can its MPSH be visualized normally?

[renren123123]

it works normally for other examples, but it doesnt for this!

[zh]

how to distill the MPSH data, can it be ploted by origin?Thank you very much!

The Origin software is very convenient to plot the contour plot or other 2-d plots, but not convenient to plot the 3-d isosurface plot. In additional, before doing the contour plot for the MPSH data, you should manipulate the data to get those on an arbitrary plane and it is not an easy thing.

[renren123123]

thank you! I realy do like what you said all the time.

[renren123123]

Thank you for your helps! The strange problem has been solved by Anders Blom.
the method is seperating the MPSH from the twoprobe configuration by add a new vnl.