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QE-Input and Convergence Parameters

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Rahul R
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24 views3 pages

QE-Input and Convergence Parameters

Uploaded by

Rahul R
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Structure of the QE Input File

Quantum Espresso’s input file consists of 3 major sections (&control, &system, &electrons) and
2 optional sections (&ions, &cell) depending on the type of calculation to be performed. Sections
must appear in the order given below,

&CONTROL
&SYSTEM
&ELECTRONS
&IONS
&CELL
A “/” indicates the end of a section.

After listing all required sections, additional information about your molecule or the crystal
system has to be specified such as

ATOMIC_SPECIES
ATOMIC_POSITIONS
K_POINTS
CELL_PARAMETERS

For a full list of sections and other options refer to the QE website.

Find below an example input file for a self-consistant calculation of single layer MoS2.
Example QE Input File for Monolayer MoS2

1 &control
2 calculation = 'scf',
3 restart_mode = 'from_scratch',
4 pseudo_dir = './',
5 prefix = 'MoS2',
6 outdir = './',
7 nstep = 100,
8 /
9
10 &system
11 ibrav = 4,
12 a = 3.16000e+00,
13 c = 2.00000e+01,
14 nat = 3,
15 ntyp = 2,
16 ecutwfc = 60,
17 occupations = 'fixed',
18 smearing = 'gauss',
19 vdw_corr = 'DFT-D',
20 /
21
22 &electrons
23 conv_thr = 1.0d-9,
24 /
25
26
27 ATOMIC_SPECIES
28 Mo 95.94000 Mo_ONCV_PBE-1.0.upf
29 S 32.06600 S_ONCV_PBE-1.0.upf
30
31 ATOMIC_POSITIONS (angstrom)
32 S 0.002804304 0.001613133 8.429890591
33 S 0.002804304 0.001613133 11.570109409
34 Mo 1.582007393 0.913365735 10.000000000
35
36 K_POINTS automatic
37 51 51 1 0 0 0

For further details please click on the highlighted input parameter.


In line 2 of the input file, we list the type of calculation we ask to perform. Available types of
calculations include,

• SCF - Single point energy calculation without changing atomic coordinates or the cell
parameters, i.e., no structure relaxation.

• NSCF- Non-self-consistency calculation to extract the desired properties such as the DOS
in case you need a denser electronic momentum mesh (k-mesh), based on the previous
SCF calculation.

• BANDS - Calculation of electronic bands along a path of high-symmetry k-points based


on the previous SCF calculation.

• RELAX - Optimization of the atomic coordinates to minimize the forces while keeping
the cell fixed. This calculation requires section &ions. All options for a single SCF
calculation apply, plus a few others.

• VC-RELAX - Optimization of both atomic coordinates and the cell parameters. Structure
relaxation is important to minimize forces acting on the atoms as well as to reduce the
stress in the cell. This calculation requires section &cell.

Important Convergence Parameters

Accurate DFT calculations require specific parameters for the material of interest and their
convergence. These parameters for any type of DFT calculation include the planewave kinetic
energy cutoff (ecutwfc), the Brillouin zone sampling k-points, and the self-consistency energy
convergence threshold (conv_thr). To obtain accurate results, one should optimize these
parameters with energy minimization.

Please see the following links below for a hands-on exercise to better understand these
parameters and other related calculations.

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