Lab 12 : Projected Density of States with Excel and Quantum Espresso

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Lab 7: DOS and I-DOS :    • Lab 7: Density of States and Integrated DO...  

How to install Quantum-Espresso? :    • Lab 1: Installation of Latest Quantum Espr...  
How to create input file? : (1)    • Lab 3.1 : Write input SCF file for Quantum...   OR
(2)    • Lab 3.2 : Generate input SCF file for Quan...  
How to download pseudo-potential? :    • Lab 2: Downloading CIF and Pseudopotential...  

graphite.in
=========
&CONTROL
calculation = 'scf'
pseudo_dir = '.'
prefix = 'c'
outdir = 'data'

/

&SYSTEM
celldm(1) = 4.660800451
celldm(3) = 3.164154417
degauss = 1.00000e-02
ecutrho = 4.50000e+02
ecutwfc = 5.00000e+01
ibrav = 4
nat = 4
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
/

&ELECTRONS

/

K_POINTS {automatic}
6 6 2 0 0 0

ATOMIC_SPECIES
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
C -0.000000000 -0.000000000 0.250000000
C 0.000000000 -0.000000000 0.750000000
C 0.333333000 0.666667000 0.250000000
C 0.666667000 0.333333000 0.750000000

nscf.in
======

&CONTROL
calculation = 'nscf'
pseudo_dir = '.'
verbosity = 'high'
prefix = 'c'
outdir = 'data'

/

&SYSTEM
celldm(1) = 4.660800451
celldm(3) = 3.164154417
degauss = 1.00000e-02
ecutrho = 4.50000e+02
ecutwfc = 5.00000e+01
ibrav = 4
nat = 4
ntyp = 1
nbnd = 16
occupations = "tetrahedra"
smearing = "gaussian"
/

&ELECTRONS

/

K_POINTS {automatic}
12 12 6 0 0 0

ATOMIC_SPECIES
C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
C -0.000000000 -0.000000000 0.250000000
C 0.000000000 -0.000000000 0.750000000
C 0.333333000 0.666667000 0.250000000
C 0.666667000 0.333333000 0.750000000

dos.in
=====
&dos
prefix = 'c'
outdir = 'data'
DeltaE=0.1
emax = 15
emin = -15
/


pdos.in
======
&projwfc
prefix = 'c',
outdir = 'data',
deltae = 0.1
emax = 15
emin = -15
filproj='output'
/