TABLE OF CONTENTS

36b-bands-TiO2

DESCRIPTION

This example shows how to calculate and plot spaghetti BAND structure with the discontinuity in the k-path, i.e., the spaghetti plot consisting of two continous k-path segments.

The structure considered is anatase TiO2.

EXAMPLE SOURCE FILE

bands-TiO2.pwtk

SOURCE

# load the pw.x input data with ::pwtk::load_fromPWI

load_fromPWI scf.TiO2.in


# 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 {6 6 2} ... requests pw.x NSCF calculation with denser 6x6x2 non-shifted k-mesh
# * -preserve     ... preserve the 'outdir', i.e., make the BANDS calculations in the outdir copy
# * -t png        ... plot into PNG image (spaghetti.anatase-TiO2.png)
# * -v            ... visualize the generated image
#
# For other options, see ::pwtk::plot

restart on
bands_run -scf -nscf {6 6 2} -preserve -yr -6:4 -yt -6,2 -my 4 -xr 0:25 -t png -v anatase-TiO2 crystal 100 {
    0.0    -0.5     0.0     X
    0.5    -0.5     0.0     M
    0.5    -0.5     0.5     A
    0.0    -0.5     0.5     R
    0.0     0.0     0.0     Γ
    0.0    -0.5     0.0     X
} {
    0.0     0.0     0.5     Z
    0.5     0.0     0.5     R
    0.5     0.0     0.0     X
    0.0     0.0     0.0     Γ
    0.0     0.0     0.5     Z
}

# similar as above, but the total DOS is plotted alongside spaghetti bands
#
# Options:
# * -e pw.anatase-TiO2.nscf.out ... take the Fermi energy from the 'pw.anatase-TiO2.nscf.out' file
#                                   that was created above
# * -dos          ... calculate and plot total DOS alongside spaghetti bands
# * -intdos       ... plot also integrated DOS
# * -gap          ... report the band gap
# * -t pdf        ... plot into PDF image (spaghetti.anatase-TiO2.pdf)

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

bands_run -e pw.anatase-TiO2.nscf.out -dos -intdos -gap -preserve -yr -6:4 -yt -6,2 -my 4 -xr 0:25 -t pdf -v anatase-TiO2 crystal 100 {
    0.0    -0.5     0.0     X
    0.5    -0.5     0.0     M
    0.5    -0.5     0.5     A
    0.0    -0.5     0.5     R
    0.0     0.0     0.0     Γ
    0.0    -0.5     0.0     X
} {
    0.0     0.0     0.5     Z
    0.5     0.0     0.5     R
    0.5     0.0     0.0     X
    0.0     0.0     0.0     Γ
    0.0     0.0     0.5     Z
}

# test
bands_plot -e pw.anatase-TiO2.nscf.out -dos -intdos -gap -preserve -yr -6:4 -yt -6,2 -my 4 -xr 0:25 -t eps -v anatase-TiO2 crystal 100 {
    0.0    -0.5     0.0     X
    0.5    -0.5     0.0     M
    0.5    -0.5     0.5     A
    0.0    -0.5     0.5     R
    0.0     0.0     0.0     Γ
    0.0    -0.5     0.0     X
} {
    0.0     0.0     0.5     Z
    0.5     0.0     0.5     R
    0.5     0.0     0.0     X
    0.0     0.0     0.0     Γ
    0.0     0.0     0.5     Z
}