TABLE OF CONTENTS

350-dos-Fe

DESCRIPTION

This example shows how to calculate and plot total DOS. The structure considered is a bulk Fe.

EXAMPLE SOURCE FILE

dos-Fe.pwtk

SOURCE

# the pw.x input data for Fe-bulk
import Fe.pwtk

# basic input data for dos.x

DOS {
    DeltaE  = 0.05
}

# calculate and plot the DOS using ::pwtk::dos_run
#
# Options:
# * -scf       ... requests pw.x SCF calculation
# * -nscf {16 16 16} ... requests pw.x NSCF calculation with denser 16x16x16 non-shifted k-mesh
 
dos_run -scf -nscf {16 16 16} Fe