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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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