QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: qingling on November 13, 2009, 09:10
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Dear everyone:
Now I meet a problem when I try to view LDOS in Nanoscope: after runing the py file, the cooresponding VNL file has changed from about 6K to 5MB. And when droping the vnl file to Result Browser, the message is “Grid data - Preview not available. Drop the Sample on the Nanoscope to view this property”. Then I droped the vnlfile to Nanoscope, the “insert plot” button only have two submanus: configurationand the coordinate axes. There were not other three submanus: Contour plot, Isosurface, Volume plot. The parameter of “quantum_number” in LDOS is set as (0.5,0.5). I searched for this parameter in this forum, one post says the range is -0.5 to 0.5. And I change this parameter to (0.0,0.0),or (0.0,0.5) etc, the error is same. In addition, my system is a two-probe system(3 dimension).
The py file is attached.
I will appreciate if someone can help me!
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An example for calculating the LDOS of Li-H2-Li two-probe system has been demonstrated in the manual of ATK. Please see here:
http://www.quantumwise.com/documents/manuals/ATK-2008.10/chap.advtwoprobe.html#sect1.advtwoprobe.dos (http://www.quantumwise.com/documents/manuals/ATK-2008.10/chap.advtwoprobe.html#sect1.advtwoprobe.dos)
For the parameter such as "quantum_number " in calculateLocalDensityOfStates(), it is well explained.
The quantum numbers depend on whether the system is spin-polarized or not, and should be specified as
* ([k_point], spin) for spin-polarized systems.
* [k_point] for unpolarized systems.
where:
* k_point is a dimensionless two-dimensional list of coordinates representing a k-point in the 2D Brillouin zone of the unit cell transverse to the transport direction. The coordinates must be given in units of the reciprocal lattice vectors.
* spin is the spin σ.
Why are the options such as "Contour plot, Isourface, ..." shown? Maybe, the reason is that in your script file you did not add the atomic configuration into your sample. You could refer to the example mentioned above.
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Thank you vergy much,Zh!!
You are right,it's well done. I only used the output manuscript by NanolanguageScripter and not change. But for "quantum number" I maybe need to read some related books to understand deeply.
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An example for calculating the LDOS of Li-H2-Li two-probe system has been demonstrated in the manual of ATK. Please see here:
http://www.quantumwise.com/documents/manuals/ATK-2008.10/chap.advtwoprobe.html#sect1.advtwoprobe.dos (http://www.quantumwise.com/documents/manuals/ATK-2008.10/chap.advtwoprobe.html#sect1.advtwoprobe.dos)
For the parameter such as "quantum_number " in calculateLocalDensityOfStates(), it is well explained.
The quantum numbers depend on whether the system is spin-polarized or not, and should be specified as
* ([k_point], spin) for spin-polarized systems.
* [k_point] for unpolarized systems.
where:
* k_point is a dimensionless two-dimensional list of coordinates representing a k-point in the 2D Brillouin zone of the unit cell transverse to the transport direction. The coordinates must be given in units of the reciprocal lattice vectors.
* spin is the spin σ.
Why are the options such as "Contour plot, Isourface, ..." shown? Maybe, the reason is that in your script file you did not add the atomic configuration into your sample. You could refer to the example mentioned above.
Hi，zh，I met the same problem when I view LDOS in Nanoscope(VNL200810), when I drop vnl file on Nanoscope, only the atomic structure can be seen, the “insert plot” button only have two submanus: configurationand the coordinate axes. Then I use result browser to open the vnl file, the structure file and LDOS dada can be seen, but when I drop the LDOS data on Nanoscope, the sturcture disappear. How can I get the figure like the lih2li example in the manual?
(http://)
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Maybe you didn't save the atomic configuration into the .nc file when you saved other calculated physics quantities.
By the way, no supports on the VNL200810 any more. Please try to use the latest version of VNL.