Introduction to Quantum ESPRESSO Workshop and Installation Guide

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Join our Quantum ESPRESSO workshop for an introduction to electronic structure simulations. Learn about DFT, structural optimization, electronic structures, and more. Install Quantum ESPRESSO on Mac, Windows, or Linux for hands-on practice. Explore advanced topics like running in parallel systems and requirements for compiling Quantum ESPRESSO.

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First Principles Workshop An introduction and hands-on tutorial with the Quantum ESPRESSO Introduction to Quantum ESPRESSO and Computer System R. Saito group

What we will learn within todays workshop Quantum ESPRESSO = opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization http://www.quantum-espresso.org/ Today s DFT menu: Structural Optimization Electronic Structures Phonon Dispersions (if time allows) Beyond standard DFT (only some brief introduction, if time allows): Wannier90: Quantum Transport, Thermoelectricity

QE Basic Installation and Its Companions Mac OS X Windows Linux qe-5.3.0-32bit-serial.exe qe-5.3.0-64bit-serial.exe sudo apt-get install quantum-espresso quantum-espresso-data Install VirtualBox for OS X Install Ubuntu ISO file Do same step like Linux (check your system, 32 or 64 bit!) (Ubuntu install method is the most convenient!) Alternative way: Fink + Install QE from source How to run: How to run: pw.x < input > output How to run: (in CMD) pw.x < input > output pw.exe < input > output Molecule and Crystal Structure Visualization by Vesta or Xcrysden Text Editor (WordPad, NotePad++, Gedit, Vi, Emacs, etc) Plotting Software (Gnuplot, Grace, Origin, Excel, etc)

Linux Live with USB drive is also a good way! Quantum ESPRESSO Persistent Live USB

Advanced information: requirements for compiling QE (in real research work) Software that we must have on our machines/servers/clusters: Linux or Unix-like environments (shell and Make utility) A working fortran-95 compiler (most fortran-90 compilers are ok, g77 is not) A working C compiler ( gcc is ok) To run in parallel: MPI (Message-passing Interface): parallel compiler ( mpif90 or similar scripts), run-time environment ( mpirun or similar launchers) OpenMP-capable compiler and autothreading mathematical libraries (for multi-core CPUs)