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Quantum Espresso Installation: Material Design

This document provides an overview of installing and using the Quantum ESPRESSO software package for materials modeling and simulations. It discusses downloading and installing Quantum ESPRESSO on Ubuntu/Linux and Windows/MacOS operating systems. It also lists some common text editors, graph plotting, and crystal visualization tools used with Quantum ESPRESSO. The document then briefly explains the Quantum ESPRESSO workflow involving input files, executable programs, and output files. Finally, it outlines four hands-on tutorials that cover structures optimization, electronic structures, phonon structures, and thermoelectric properties calculations.

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M Egip Pratama
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154 views4 pages

Quantum Espresso Installation: Material Design

This document provides an overview of installing and using the Quantum ESPRESSO software package for materials modeling and simulations. It discusses downloading and installing Quantum ESPRESSO on Ubuntu/Linux and Windows/MacOS operating systems. It also lists some common text editors, graph plotting, and crystal visualization tools used with Quantum ESPRESSO. The document then briefly explains the Quantum ESPRESSO workflow involving input files, executable programs, and output files. Finally, it outlines four hands-on tutorials that cover structures optimization, electronic structures, phonon structures, and thermoelectric properties calculations.

Uploaded by

M Egip Pratama
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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PA

RT
2
MATERIAL DESIGN

QUANTUM ESPRESSO
INSTALLATION
TUTORIAL A-Z
Install QE
Ubuntu/Linux Windows/MacOS Tools
• sudo apt install • download & install • Text editor
- gfortran - VirtualBox - Notepad++
- libblas-dev - Ubuntu - Gedit, Emacs, dll..
- liblapack-dev - QE • Graph plot
- libfftw3-dev - Gnuplot
- libopenmpi-dev - Origin, Excel
• alternative:
• download & install QE - VirtualBox • Crystal visualization
- MateriApps Live - VESTA
• add QE to path - XCrysden
StructureBerkenalan
QE dengan Quantum
Berkenalan ESPRESSO
dengan Quantum ESPRESSO 8 8

Quantum ESPRESSO = opEn-Source Package for Research in


Electronic Structure, Simulation, and Optimization
Software
Software gratis untuk gratis
komputasi untuk komputasi
material material
berbasis plane waveberbasis plane wave
https://www.quantum-espresso.org/
https://www.quantum-espresso.org/
INPUT PROSES OUTPUT
INPUT INPUT
PROSES PROSES
OUTPUT OUTPUT
• Input.in • pw.x • Output.out

GNUPLOT GNUPLOT

pw.x pw.x output.out output.out


neb.x neb.x
$input.in
pw.x ph.x
< input.in > output.out
ph.x gnuplot gnuplot
input.in dos.x
pwcond.x pwcond.x dos.x
cp.x bands.x bands.x
cp.x
Running QE

Hands-on #1 Hands-on #2 Hands-on #3 Hands-on #4

Handson #
1. Structures Optimization
2. Electronic Structures k-points rho ph.x boltztrap
3. Phonon Structures
4. Thermoelectric properties
Seebeck
ecut dos q2r.x
coef.

vc-relax bands matdyn.x ZT

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