Dear all,
I am studying a double perovskite band structure under a trigonal crystal
system (ibrav = 5), the Brillouin zone sampling has been performed using
this path:
K_POINTS tpiba_b
11
gG 25
L 25
B1 1
B 25
Z 25
gG 25
X 1
Q 25
F 25
P1 25
Z 1
L 25
P 1
all calculations run well, till the stage of the extraction of bands using
bands.x, I got this error while plot_2D = .true.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine punch_band_2d (1):
Problems with k points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
The problem disappear when plot_2D = .false..
This error has been already posted in a previous thread, Prof Paolo
suggested to check these conditions (from bands.f90) :
! This routine opens a file for each band and writes on output
! kx, ky, energy,
! kx, ky, energy
! .., .., ..
! where kx and ky are proportional to the length
! of the vectors k_1 and k_2 specified in the input of the 2d plot.
!
! The k points are supposed to be in the form
! xk(i,j) = xk_0 + dkx *(i-1) + dky * (j-1) 1<i<n1, 1<j<n2
!
! kx(i,j) = (i-1) |dkx|
! ky(i,j) = (j-1) |dky|
I can't check since i don't understand well what they are.
Any thoughts or hints are welcomed.
Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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