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QuantumATK => General Questions and Answers => Topic started by: Ting on October 6, 2015, 14:46

Title: Print results of deformation potential
Post by: Ting on October 6, 2015, 14:46: Dear All,

I calculated the deformation potential in graphene following the example at http://www.quantumwise.com/documents/manuals/ATK-2015.beta/ReferenceManual/XHTML/ref.deformationpotential.html, and used nlprint(stream) to print a string containing an ASCII table with deformation potential data of deformation_potential_2 in the example code.

Attached is the results I got. The scaled (|g|) and unscaled (|M|) copuling matrices are listed, but no information about deformation potential, which is the one I need. How can I print the results of deformation potential? Could you please help me? Thank you very much.
Title: Re: Print results of deformation potential
Post by: Umberto Martinez on October 6, 2015, 15:56: You can have a look at this brand new tutorial to learn more about this analysis, how to plot it and how to extract useful information:
Mobility tutorial for ATK and VNL 2015 (http://docs.quantumwise.com/tutorials/atk/mobility/mobility.html)
Title: Re: Print results of deformation potential
Post by: Jess Wellendorff on October 6, 2015, 16:22: In the tutorial, look for the description of how to use the "Deformation Potential Analyzer" plugin.
Title: Re: Print results of deformation potential
Post by: Ting on October 6, 2015, 23:11: Thank you very much for your quick reply. This is a very nice and helpful tutorial. Just what I need.

The deformation potential analyzer is very useful when specifying only one k-point for the initial state. What if I set "kpoint_fractional=MonkhorstPackGrid(5,5,5,force_timereversal=False).kpoints()"? Can I extract the information of deformation potential(D(0) and D(1)) for all the 125 k points at once? Thank you very much.
Title: Re: Print results of deformation potential
Post by: Jess Wellendorff on October 7, 2015, 12:05: No, you can't. Only a list of coordinates for a single k-point for the initial state is accepted, e.g. [1/3, 1/3, 0]. But you of course do a simple loop over all k-points of your interest. That wouls be a simple Python scripting solution to that task.
Title: Re: Print results of deformation potential
Post by: Ting on October 7, 2015, 15:14: OK, I see. Thank you very much for your time.
Title: Re: Print results of deformation potential
Post by: mano on October 23, 2015, 02:02: Quote from: Umberto Martinez on October 6, 2015, 15:56
You can have a look at this brand new tutorial to learn more about this analysis, how to plot it and how to extract useful information:
Mobility tutorial for ATK and VNL 2015 (http://docs.quantumwise.com/tutorials/atk/mobility/mobility.html)

I could not access this link now. Could you kindly let me know the new location of this tutorial?
Title: Re: Print results of deformation potential
Post by: Jess Wellendorff on October 23, 2015, 09:05: New link: http://docs.quantumwise.com/tutorials/mobility.html (http://docs.quantumwise.com/tutorials/mobility.html)