QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Mausumi Chattopadhyaya on December 3, 2013, 11:21
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Hi all,
I have performed a noncollinear transmission calculation for a complex molecule and found a plot which describes the transmission coefficient along with KA and KB (in the right side of the vnl window). By saving the corresponding data I found three columns describing three parameters KA, KB and transmission coefficients, respectively. But in the saved data the value of transmission coefficients are different from the given plot. e.g. I found in the vnl_plot that a color bar shows the value of transmission coefficient in the order of 0.071 but in the saved data I found the value is only 7.1. I do not understand the problem. Please help me to resolve it.
Thanks in advance.
With best regards,
Mausumi Chattopadhyaya
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How did you save the data? Might be that in one case you have just one component, and in the other the sum.
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Is it possible for you to send us the nc file?
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Thank you very much for the reply. The size of the .nc file is very large and thus I am herewith sending the snapshot of the screen and the corresponding exported data as an attachment.
In the right panel of the figure of the snapshot, clicking the right button of the mouse, gives an option to export data and I did that.
with best regards,
Mausumi
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Ok, it's kind of clear why the problem appears. The actual data in the plot is normalized by a factor 100 as you can see from the colorbar. So when the raw data is exported, the normalization factor is not included (or rather, it is included but should not be). This is a bit tricky to solve perhaps because the export functionality is (as far as I know) a part of the plot (meaning, not a piece of code we wrote), but we can probably figure it out. Meanwhile, you'll just have to remember the normalization and apply it manually in whichever other plotting program you use.
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The issue has been solved and will be part of the 13.8.1 release.