TABLE OF CONTENTS

35a-pdos-CaF2

DESCRIPTION

This example shows how to calculate and plot PDOSes and LDOSes. The structure considered is a bulk CaF2.

The meaning of LDOS & PDOS is taken from projwfc.x, i.e.:

EXAMPLE SOURCE FILE

pdos-CaF2.pwtk

SOURCE

# the pw.x input data

CONTROL { pseudo_dir = './pseudo' }
SYSTEM { A = 5.511 ibrav = 2 nat = 3 ntyp = 2 nbnd = 16 ecutwfc = 40 ecutrho = 320 }
ELECTRONS { conv_thr = 1e-8 }
ATOMIC_SPECIES {
    Ca  1.0  Ca.pbe-spn-kjpaw_psl.1.0.0.UPF
    F   1.0  F.pbe-n-kjpaw_psl.1.0.0.UPF
}
ATOMIC_POSITIONS alat {
    Ca       0.0  0.0  0.0
    F        1/4  1/4  1/4
    F        3/4  3/4  3/4
}
K_POINTS automatic {4   4   4   1   1   1}

# the projwcf.x specs

PROJWFC { ngauss  = 0 degauss = 0.01 DeltaE = 0.05 }


# calculate Projected DOSes (PDOSes) with the ::pwtk::pdos_run workflow;
# calculated PDOSes and LDOSes will be plotted into a default window terminal (-t win)
#
# Options:
# * the -scf option requests the SCF pw.x calculation
# * the -nscf {8 8 8} requests the NSCF pw.x calculation with a denser non-shifted 8x8x8 k-mesh

pdos_run -scf -nscf {8 8 8} -t win CaF2


# with the above command, the projwfc.x has created the following PDOS files:
#   CaF2.pdos_atm#1(Ca)_wfc#1(s) --> projection to Ca 3s
#   CaF2.pdos_atm#1(Ca)_wfc#2(s) --> projection to Ca 4s
#   CaF2.pdos_atm#1(Ca)_wfc#3(p) --> projection to Ca 3p
#   CaF2.pdos_atm#1(Ca)_wfc#4(p) --> projection to Ca 4p
#   CaF2.pdos_atm#2(F)_wfc#1(s) --> projection to 1st F 2s
#   CaF2.pdos_atm#2(F)_wfc#2(p) --> projection to 1st F 2p
#   CaF2.pdos_atm#3(F)_wfc#1(s) --> projection to 2nd F 2s
#   CaF2.pdos_atm#3(F)_wfc#2(p) --> projection to 2nd F 2p
# whereas total DOS was written to:
#   CaF2.pdos_tot


# Summing PDOS files:
#   we can sum PDOS files using convenient ::pwtk::sumldos and ::pwtk::sumpdos
#   or explicit ::pwtk::sumldosFiles and ::pwtk::sumpdosFiles


# to get DOS projected to Ca, we need to sum the following files:
#   CaF2.pdos_atm#1(Ca)_wfc#1(s)
#   CaF2.pdos_atm#1(Ca)_wfc#2(s)
#   CaF2.pdos_atm#1(Ca)_wfc#3(p)
#   CaF2.pdos_atm#1(Ca)_wfc#4(p)
# this can be achieved with the following ::pwtk::sumldos command:

sumldos -s Ca Ca;  # the result will be written to the 'Ca' file

# likewise for F-projected DOS, we need to sum:
#   CaF2.pdos_atm#2(F)_wfc#1(s)
#   CaF2.pdos_atm#2(F)_wfc#2(p)
#   CaF2.pdos_atm#3(F)_wfc#1(s)
#   CaF2.pdos_atm#3(F)_wfc#2(p)
# which can be achieved  with:

sumldos -s F  F

#
# let's also obtain DOS projected to Ca 3s, 3p, 4s, 4p and F 2s, 2p states
#

# DOS projected to Ca states:
#   the following commands are not really needed, they are used to
#   get simpler and more readable filenames

sumldosFiles CaF2.pdos_atm#1(Ca)_wfc#1(s) Ca-3s; # this only copy CaF2.pdos_atm#1(Ca)_wfc#1(s) to Ca-3s
sumldosFiles CaF2.pdos_atm#1(Ca)_wfc#2(s) Ca-4s
sumldosFiles CaF2.pdos_atm#1(Ca)_wfc#3(p) Ca-3p
sumldosFiles CaF2.pdos_atm#1(Ca)_wfc#4(p) Ca-4p


# DOS projected to F states:
#   there are two F ions, hence we need to sum them; this can be
#   aschieved either with ::pwtk::sumldosFiles or ::pwtk::sumldos

sumldosFiles {
    CaF2.pdos_atm#2(F)_wfc#1(s) CaF2.pdos_atm#3(F)_wfc#1(s)
} F-s
## the equivalent command using ::pwtk::sumldos is: sumldos -s F -l s F-s

sumldosFiles {
    CaF2.pdos_atm#2(F)_wfc#2(p) CaF2.pdos_atm#3(F)_wfc#2(p)
} F-p
## the equivalent command using ::pwtk::sumldos is: sumldos -s F -l p F-p


# we have summed the files above, now let's plot these LDOSes in a
# multi-plot using ::pwtk::ldos_multiplot
#
# (the Fermi energy, i.e. the highest occupied level in this case,
#  will be taken from the pw.CaF2.nscf.out file, -e pw.CaF2.nscf.out)

ldos_multiplot -e pw.CaF2.nscf.out -t win {
    CaF2.pdos_tot
    {Ca F}
    {Ca-3s Ca-4s Ca-3p Ca-4p}
    {F-s F-p}
} CaF2

# to plot into a PDF, use -t pdf

ldos_multiplot -e pw.CaF2.nscf.out -t pdf {
    CaF2.pdos_tot
    {Ca F}
    {Ca-3s Ca-4s Ca-3p Ca-4p}
    {F-s F-p}
} CaF2