On Thu, 2011-11-17 at 17:47 +, Padmaja Patnaik wrote:
> then what how are we getting the k values to plot the band structure.
> The values in the data file looks different from these values.
if you are referring to the x axis in the plot: it is the distance
from the first k-point,
Dear Padmaja,
These k-values are the k-points in high symmetry direction which you choose
to plot the band structure. Automatic grid generated for "scf" calculation
if often not suitable for band-structure plot so we choose a high symmetry
direction and discretize the reciprocal space in that
Dear all
I am using QE since last few yeras but still could not answer few questions a
new student in my lab asked me. When we are doing band plot its a curve between
k~E.? In the input file we give ka values as,
?
?? 0.0? 0.0? 0.0?
?? 0.0? 0.0? 0.1?
?? 0.0? 0.0? 0.2?
?? 0.0? 0.0? 0.3?
??
