QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: hzkvictory on October 9, 2012, 16:38
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ATK calculate bandstructure and plot it along high-symmetry lines.
when I need to plot 3D dirac cones, I am despaired, because i can't do it.
how to extract data from the *.nc and plot the dirac cone of graphene unit ?
attched is the plot i want(http://)
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Actually, what you want do is the calculation of the Fermi surface. It cannot be done in an automatic way. You need to a bit coding by extending the procedure of band structures calculations.
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would you give some detailed instructions?
actually, i think 3d-bandstructure is beautiful and should be in the galleary.
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1. generate many k-points in the first Brillouin zone using a very dense k-mesh;
2. calculate the eigenvalues for those k-points generated in the 1st step;
3. arrange the calculated data into a proper format, e.g, bxsf for Fermi surface; and then visualize it by XCRYSDEN .
or in the following format
kx_1 ky_1 eigenvalue_1 (highest occupied \pi band)
.....
kx_n ky_n eigenvalue_n (highest occupied \pi band)
kx_1 ky_1 eigenvalue_1 (lowest unoccupied \pi band)
....
kx_n ky_n eigenvalue_n (lowest unoccupied \pi band)
The data in the above format can by plotted by the GNUPLOT, python matplotlib, or MATLAB.
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under your instruction, i plot the dirac cone, attached is my work.
i calculated the eigenvalues by vasp, extract them out and plot in origin.
(i admit the plot is ugly and i am trying to do better )
my addtional question:
how to extract the eigenvalues in *.nc under extended huckel method calculated by atk?
because i really don't see the eigenvalues when i just open the *.nc in Editor of Virtual NanoLab.