QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: yongjunwinwin on June 4, 2011, 18:19
-
If I want to plot the isosurface of bloch state with other software like origin. Is there anyway to export the data for plotting because through the 'export' in result viewer panel, I cannot get the detailed data for plotting.
-
True. The problem is, in a nutshell, that the Bloch function is a complex quantity, and as far as I know, at least, the Cube file format can only handle real numbers. So one has to make a choice: do you want the real part, the imaginary part, or the absolute value (or even the phase) in each point? Right now this choice isn't implemented, but I can give some customized script solutions.
In the attached script, you only have to modify the last few lines to indicate
- The relevant NC file name where your Bloch states are saved
- Which Bloch state in the file you want, most easily by its object_id, which you can read in the VNL Result Browser panel
- The file name of the output Cube file
- Which data you want, the magnitude, the real or imaginary part. This is done by specifying the numpy operation that will be applied to the data. Thus the relevant choices are numpy.abs, numpy.imag, and numpy.real
Once you have entered these parameters, run the script on the terminal as "atkpython bloch_to_cube.py", or drop it on Job Manager, but in that case you must specify the full path of the input and output files (if you run on the terminal, and the files reside in the same folder as you are running in, only the file name is needed).