TABLE OF CONTENTS

36c-bands-Fe

DESCRIPTION

This example shows how to calculate and plot spaghetti BAND structure using the ::pwtk::bands_run workflow.

The structure considered is ferromagnetic bulk Fe.

EXAMPLE SOURCE FILE

bands-Fe.pwtk

SOURCE

# load the pw.x input data

import Fe.pwtk
SYSTEM { occupations = 'smearing'  smearing = 'm-v'  degauss = 1e-2 }

# calculate and plot the spaghetti BAND structure with the
# ::pwtk::bands_run workflow. The usage is:
#
#    ::pwtk::bands_run ?OPTIONS? NAME UNIT NKTOT KSPECS
#
# Options:
# * -scf       ... requests pw.x SCF calculation
# * -nscf {16 16 16} ... requests pw.x NSCF calculation with denser 16x16x16 non-shifted k-mesh
# * -preserve  ... preserve the 'outdir', i.e., make the BANDS calculations in the outdir copy
# * -dos       ... calculate and plot total DOS alongside spaghetti BAND structure
# * -intdos    ... plot also integrated DOS
#
# For other options, see ::pwtk::plot

DOS { bz_sum = 'tetrahedra_opt'  DeltaE = 0.01 }; # minimal input for dos.x

bands_run -scf -nscf {16 16 16} -preserve -dos -intdos -yr -10:15 -yt -10,5 -my 5 -xr -3:3 -t win Fe crystal 100 {
   0.00     0.00     0.00     Γ
  -0.50     0.50     0.50     H
   0.00     0.50     0.00     N
   0.25     0.75     0.25     P
   0.00     0.00     0.00     Γ
}

# plot the spaghetti BAND structure with the ::pwtk::bands_plot command
# (spaghetti are plotted into a PNG image, -t png)
#
# ::pwtk::bands_plot accepts the same options and arguments as ::pwtk::bands_run

bands_plot -scf -nscf {16 16 16} -dos -intdos -yr -10:15 -yt -10,5 -my 5 -xr -2:2 -t png -v Fe crystal 100 {
   0.00     0.00     0.00     Γ
  -0.50     0.50     0.50     H
   0.00     0.50     0.00     N
   0.25     0.75     0.25     P
   0.00     0.00     0.00     Γ
}