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8.2 Band structure, Fermi surface

The code bands.x reads data file(s), extracts eigenvalues, regroups them into bands (the algorithm used to order bands and to resolve crossings may not work in all circumstances, though). The output is written to a file in a simple format that can be directly read by plotting program plotband.x. Unpredictable plots may results if k-points are not in sequence along lines. See Example 05 directory for a simple band plot.

The code bands.x performs as well a symmetry analysis of the band structure: see Example 01.

The calculation of Fermi surface can be performed using kvecs_FS.x and bands_FS.x. The resulting file in .xsf format can be read and plotted using XCrySDen. See Example 08 for an example of Fermi surface visualization (Ni, including the spin-polarized case).



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