[Pw_forum] Fwd: band structure

[Karim Elgammal]

Hey Mariana;

- please specify the units of the used k-point mesh in the band structure
calculation as illustrated in
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp28088464


- it works with me with choosing k-point mesh as attached snapshot, where
GAM= 0       0    0
M    = 0.5    0    0
K     = 1/3 1/3   0
GAM= 0       0    0

- I think this fortran file do already exist in espresso as PP tool in
band.x, you can use it according to
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_BANDS.html
it can generate gnuplot ready files also (2 column data points), but be
careful, it is in Ry.
note: in spin-polarized calculations, the spin down bands file has always
the first column by zeros, so, take these values from the correct ones
specified in the spin up file.
Also, if you prefer xmgrace output, you can use the plot_bands.x PP tool.
(maybe I spelled it wrongly, double check)

- I do believe that working with the newest versions is always better, try
upgrading to 5.2.1 or 5.2.0.


Karim Elgammal
PhD student
Materials and Nanophysics
KTH
Sweden
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