Network for Computational Nanotechnology (NCN)

Purdue, Norfolk State, Northwestern, MIT, Molecular Foundry, UC Berkeley, Univ. of Illinois, UTEP

DFT Calculations with Quantum

Espresso: User Guide

Janam Jhaveri
Network for Computational Nanotechnology (NCN)
Electrical and Computer Engineering

jjhaver@purdue.edu
02/07/2011
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 Quick Initial Run

Hit ‘Simulate’ and wait for results

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 Quick Initial Run

Under Results you should see:

• Density of States plot
• Band Structure plot
• SCF Output Log
• Energy Evolution Plot
• Energy, forces and stress
data
• Input files for quantum
espresso executables

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 Input Geometry

Atomistic Structure

Optional: Select whether to

upload input geometry or use a
pre-made structure

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 Input Geometry

Atomic Coordinates

Select whether to use Cartesian

or Fractional coordinates

Cartesian coordinates: coordinates given in Angstrom using a Cartesian

coordinate system (x,y,z)
Fractional coordinates: coordinates given in terms of unit cell’s lattice vectors,
value must be between 0.0 and 1.0
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 Input Geometry

Structure Type

Select structure type

See p.11-12 for more info

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 Input Geometry

Structure types

Simple Cubic (cubic P) Face-Centered Cubic (cubic F)

http://en.wikipedia.org/wiki/Crystal_structure

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 Input Geometry

Structure types

Body-Centered Cubic (cubic I) Hexagonal (Hexagonal and Trigonal P)

http://en.wikipedia.org/wiki/Crystal_structure

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 Input Geometry

Atomic Coordinates

Enter structure (format shown

below)

Format:
Number of atoms
Information about structure
Atom symbol coordinate 1 coordinate 2 coordinate 3
Atom symbol coordinate 1 coordinate 2 coordinate 3
…

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 Input Geometry

Cell Vectors

If structure type chosen is

‘Determine unitcell (free)’, enter
cell vectors

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 Input Geometry

Lattice Parameter a

If structure type chosen is NOT

‘Determine unitcell (free)’, enter
lattice parameter a

See p. 11-13 for definition of lattice

parameter a

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 Input Geometry

Lattice Parameter c

If structure type chosen is

‘Hexagonal and Trigonal P’, also
enter the ratio between lattice
parameters c and a

See p. 12 for definition of lattice

parameter c

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 Energy Expression

Functional

Select either LDA or GGA

(PBE) for Exchange-
Correlation functional

See p. 19 for more info

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 Energy Expression

Exchange-correlation energies

LDA (Local Density Approximation): approximations of exchange-correlation

energies that depend only on value of electronic density at each point in space

GGA (Generalized Gradient Approximation): still local, but also includes

gradient of density at that point in space

Quantum Espresso uses pseudopotentials to implement exchange-correlation

energies. Pseudopotentials are approximations of the wavefunctions of valence
electrons in the nuclear core region. This leads to a modified potential term
instead of Coulombic potential term in the Schrodinger Equation.

Pseudopotentials for atoms are available as specified by

http://www.pwscf.org/pseudo.php

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 Energy Expression

Relax

Optional: Select either force or

cell relaxation

Force Relax:
minimize forces while
keeping the unit cell
boundaries fixed

Cell Relax: allow the unit cell

boundaries to relax

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 Energy Expression

K-grid

Select number of k-points to

be used in the x, y and z-
direction

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 Energy Expression

Bands

Select number of bands

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 Energy Expression

Energy cutoffs

Select energy cutoffs and self-

consistent field (SCF)
convergence criterion

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 Energy Expression

Occupation Options

Optional: Enable occupation

options and select occupation

See p. 27 for more info on

occupation options

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 Energy Expression

Smearing

If Occupation selected is
‘smearing’, choose a
smearing type

See p. 28 for more info on

smearing options

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 Energy Expression

Gaussian Spreading

If Occupation selected is
‘smearing’, enter a value for
the Gaussian
spreading/broadening

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 Energy Expression

Occupation Options
source: http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900903

“smearing: Gaussian smearing for metals

tetrahedra: for calculation of DOS in metals (see PRB49, 16223 (1994))

Not suitable (because not variational) for force/optimization/dynamics
calculations

fixed: for insulators with a gap“

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 Energy Expression

Smearing Options
source: http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900938

“Gaussian: ordinary Gaussian spreading

Methfessel-Paxton: Methfessel-Paxton first-order spreading (see PRB 40, 3616

(1989))

Marzari-Vanderbilt: Marzari-Vanderbilt cold smearing (see PRL 82, 3296

(1999))

Fermi-Dirac: smearing with Fermi-Dirac function”

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 Energy Expression

Mixing Options

Optional: Enable mixing

options and select mixing
mode

See p. 31 for more info on

mixing modes

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 Energy Expression

Mixing factor

Enter a value for the mixing

factor

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 Energy Expression

Mixing modes
source: http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3901509

“plain: charge density Broyden

TF : as above, with simple Thomas-Fermi screening (for highly homogeneous

systems)

local-TF: as above, with local-density-dependent TF screening (for highly

inhomogeneous systems)”

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 Phonons

Phonon Calculations

Optional: select whether to

perform phonon calculations

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 Phonons

Calculation type

Select whether to perform

dispersion relationship or a
single q-point calculation

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 Phonons

Atomic Mass

Enter list of atom types and

their mass in amu (format
shown below)

Format:
Atom symbol mass
Atom symbol mass
…

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 Phonons

Convergence criterion

Enter energy value as phonon

convergence criterion. Note
energy is given in Ry.

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 Phonons

Dielectric constant

Optional: choose to calculate

macroscopic dielectric
constant

Warning: will not work with

metallic systems

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 Phonons

Q-grid spacing

If you’re doing a dispersion

relationship calculation, select
number of q-points to be used
in the x, y and z- direction

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 Phonons

Dispersion curve path

If you’re doing a dispersion

relationship calculation, select
high symmetry points (Q-
points) for the path.

Q-points should be given in

fractional (reduced)
coordinates.

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 Phonons

Number of points

Enter number of points on

dispersion curve path

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 Phonons

Single q-point

If you’re doing a single Q-

point calculation, choose Q-
point on which to do phonon
calculations

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 Band structure

Band structure Calculations

Optional: select whether to

perform band structure
calculations

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 Band structure

Band structure path

Select high symmetry points

(K-points) along which the
path should be plotted.

K-points should be given in

fractional (reduced)
coordinates.

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 Band structure

Number of points on path

Enter number of points on

band structure path

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 Density of States

Minimum Energy

Enter minimum of energy grid

to plot. Note energy is given in
eV.

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 Density of States

Maximum Energy

Enter maximum of energy grid

to plot

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 Density of States

Energy grid step

Enter energy grid step to plot

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 References

• http://en.wikipedia.org/wiki/Crystal_structure
• http://www.pwscf.org/pseudo.php
• http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900903
• http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900938
• http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3901509

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