[Pw_forum] eigenvalue ordering in bands structure calculation
zx3 at rice.edu
zx3 at rice.edu
Wed May 14 18:47:36 CEST 2008
Dear all:
During calculating band structure of a zigzag band structure which has
partial flat band at the fermi level, I found that at some k points, the
eigenvalues written by bands.x are not ordered from lower to higher, it
introduces problems when I plot using gnuplot.
I can modify band_plot.f90 to reorder this, but I wonder where is the origin
of this problem, and whether it will give wrong results in further process,
such as transport calculation. Thanks.
some of the parameters are:
&system
nspin = 1,
ecutwfc = 30.0,
ecutrho = 240.0
occupations='smearing',
smearing='gaussian',
degauss=0.03,
nbnd = 50,
/
&electrons
conv_thr = 1.0e-10,
mixing_beta = 0.3,
diagonalization = 'cg',
/
the full input file can be found at
http://www.ruf.rice.edu/~zx3/ribbon.nscf
Best,
Zhiping
More information about the Pw_forum
mailing list