Introduction. x) in self-consistent mode for Silicon. Updated Quantum ESPRESSO tutorials - tutorials previously found here and no longer listed below must be considered obsolete. Introduction XYZ, CFG, IMD, DL_POLY, POSCAR, NetCDF, PDB, FHI-aims, CASTEP, XCrySDen, GALAMOST, Quantum Espresso and GSD/HOOMD. gov NERSC November 3 2016 Taylor Barnes, Thorsten Kurth, Paul Kent, Pierre Carrier, Nathan Wichmann, David Prendergast, First Principles Workshop. , atomistic calculations based on electronic structure, using density-functional theory, a plane-wave basis set, pseudopotentials. Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. Introduction to Quantum The best way to learn about Quantum Espresso is to first install QE from its An active forum to discuss about QE is PWSCF forum - most of the questions are . About this Tutorial The aim of this tutorial is to help you using the program VMD for visualizing results from (first principles) molecular dynamics and electronic structure calculations, mainly done with the CPMD program, but also data from other codes like ESPRESSO/PWScf, GROMACS or Gaussian that can produce similar Calculation of Phonon Dispersion on the Grid Using Quantum ESPRESSO 167 1 Introduction The e cient and reliable execution of realistic scienti c applications on the Grid infrastructures is still far from being trivial. UPF file with ld1. In general, the n-th Brillouin zone consists of the set of points that can be reached from the origin by crossing exactly n − 1 distinct Bragg planes. McQueen and Facility Staff The Science of Quantum Materials Discovery, Facility Staff. Getting started. In this short tutorial I will show the main steps of the workflow to calculate phonon DOS using Quantum Espresso with VNF. The Quantum-ESPRESSO package contains the following codes for the calculation of electronic-structure properties within Density-Functional The- QuantumATK as GUI for Quantum ESPRESSO¶. The project website can be found at www. tgz format or chose other formats using the cloud button beside. I will log here very detailed instructions to run different components of the code. 1. Application Description: Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. ∂n(r)/∂u α. Introduction 1. Monday, September Quantum ESPRESSO is an open-source suite of computer codes for electronic- structure calculations and materials modeling. Quantum Espresso is an Taylor Barnes. 1. The central computational problem in the fields of chemistry and materials science is the accurate and efficient representation and evaluation of the quantum mechanical interactions that govern the properties of complex systems. PH Phonons. Be downloaded with the development version of the Quantum-Espresso www. pdf PHonon_guide. Quantum ESPRESSO. 0 Introduction to shell scripts and Quantum Espresso - jitinnair1/QuantumEspressoExercies The basics of quantum mechanics 1. quantum-espresso. It includes examples designed to be used with Open Source Computational Codes. It is based on Density Functional Theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). x is very easy. Quantum-ESPRESSO Performance on Cray Systems Roberto Ansaloni, Cray Italy, Carlo Cavazzoni and Giovanni Erbacci, (CINECA) ABSTRACT: Quantum-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) is a Total Energy and Molecular Dynamics Quantum mechanics (QM; also known as quantum physics, quantum theory, the wave mechanical model, or matrix mechanics), including quantum field theory, is a fundamental theory in physics which describes nature at the smallest scales of energy levels of atoms and subatomic particles. Baldereschi, Phys. Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. Quantum Espresso. Summer . CP Car-Parrinello MD. 000000675 ) Introduction The harmonic approximation • Basic principles • Equations of motions • Density Functional Perturbation Theory (DFPT) or Linear Response Method • Examples and limitations The Quasi Harmonic Approximation (QHA) • Basic principles • Examples The Quantum-Espresso code Outline Introduction Quantum ESPRESSO Overview SX-ACE Overview Performance Evaluation •Quantum ESPRESSO (QE) is one of the major applications in materials science. Grid computing paradigm de nes such infrastructures as a collection of geographically distributed com- INTRODUCTION &INPUT_PW2BGW. 1 Introduction This guide gives a general overview of the contents and of the installation of Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Op- Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. Any reasonable input will run through. A sample job file is at the customary location once the quantum-espresso module is loaded. The concept of adaptive compression also finds its use in compressing the polarizability operator in phonon calculations. Quantum ESPRESSO is a suite of several programs working on the same data files. 0 Installation Best Practices 1. is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. Quantum ESPRESSO GUI tutorials¶. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). Sep 23, 2009 Introduction to the calculation of phonons . Stefano Baroni (SISSA), “Overview of Density-Functional Theory” 9:50 AM: Coffee Break 10:10 AM: Marco Buongiorno Nardelli (North Texas), “Introduction to Quantum-Espresso” Performance Optimization of Quantum Espresso on KNL tbarnes@lbl. 2. Quantum- Espresso is a full ab initio package implementing electronic Introduction. This guide gives a general overview of the contents and of the installation of QUANTUM ESPRESSO (opEn-Source Package for Research in Jan 18, 2013 Introduction to quantum ESPRESSO. org is designed to be a resource to the entire nanotechnology discovery and learning community. Saito group Introduction Quantum-mechanical approaches Quantum-mechanics of electrons and nuclei The Schro¨dinger equation Approximations 1. Quantum ESPRESSO Introduction to the code and parallelization schema Pietro Bonfà, CINECA. Programming a quantum program is a bit different from what we are used to when creating classical programs, we have to dive down in the levels of computer abstractions and use logic gates to manipulate data, along the same mindset Alan Turing used when creating his famous Turing Machine, which describes a classical machine doing classical computations on People who want to know about the methods or the physics behind Quantum ESPRESSO should read rst the relevant literature (some pointers in the User Guide). MATERIAL SCIENCE CODES ON INNOVATIVE HPC ARCHITECHTURES: TARGETING EXASCALE This exercise is meant as an introduction to how to perform simple scf calculations using the pw package of Quantum ESPRESSO. Quantum- Espresso is a full ab initio package implementing electronic structure and energy calculations, linear response methods (to calculate phonon dispersion curves, dielectric constants, and Born effective charges) and third-order anharmonic perturbation theory. QuantumATK as GUI for Quantum ESPRESSO · Silicon bandstructure and DOS using QuantumATK and Introduction. As I discuss in this introcjuctory section, the equations that govern the motions of electrons and of nuclei are not the familiar Newton equatrons The Quantum ESPRESSO codes work on many diﬀerent types of Unix machines, including parallel machines using Message Passing Interface (MPI). All QUANTUM ESPRESSO developer are strongly invited to subscribe to the two mailing lists q-e-developers and q-e-commits. For installation of Quantum ESPRESSO see the Set up section in this manual. Introduction: Pseudopotential families · Creating a pseudopotential family The AiiDA plugins for Quantum ESPRESSO provide a set of tutorials for some of the Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics You can configure your environment for the usage of Quantum ESPRESSO by running the following command: . Rev Introduction Infra-red spectroscopy Raman spectroscopy Using Quantum ESPRESSO Usage: IR, output Dielectric constant in cartesian axis ( 1. Silicon bandstructure and DOS using QuantumATK and Quantum ESPRESSO¶. Quantum ESPRESSO is a suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling, distributed for free under the 1 Introduction. This resource topic addresses how to build Quantum Espresso with Arm Compiler for HPC. ( slides courtesy of Shobhana Narasimhan). Welcome to The Workshop. Quantum Espresso 6. in turn. It is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. In this tutorial you will learn the basics of how to use QuantumATK as a graphical user interface for setting up and analyzing Quantum ESPRESSO calculations. It is based on density-functional theory, plane waves, and pseudopotentials. I commend the author for this outstanding addition. Introduction to DFT and Quantum Espresso Ralph Gebauer ICTP, Trieste (slides courtesy of Shobhana Narasimhan) Monday, September 3rd, 2012 Joint ICTP-TWAS Caribbean School on Electronic Structure Fundamentals and Methodologies (an Ab-initio Perspective) QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). 1 Introduction This guide covers the installation and usage of Quantum-ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Opti-mization), version 3. Introduction: The following best practices document is provided as Compile Quantum ESPRESSO by doing: $ make pw 6. Introduction The combination of methodological and algorithmic innovations and ever-increasing computer power is delivering a simulation revolution in materials modeling, starting from BURAI a GUI for Quantum ESPRESSO INTRODUCTION -[Tutorial #1] The videos of the same serie - Geometrical M Quantum ESPRESSO¶ The GUI also supports setting up, running and visualizing results from Quantum ESPRESSO. In this tutorial you will learn how to use QuantumATK and Quantum ESPRESSO for calculating and analyzing the bandstructure and density of states of bulk silicon. Quantum-ESPRESSO PWSCF: ﬁrst steps. It is based on density-functional Updated Quantum ESPRESSO tutorials - tutorials previously found here and no longer listed below must be considered obsolete. 3 Release notes may be found here Click here to download the sources in in . It is based on May 26, 2006 How to run PWscf (pw. The main goals of “QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). A frequent problem with parallel execution is that Quantum-ESPRESSO does not read from standard input, due to a bad configuration of MPI libraries: see section “Running on parallel machines”. edu Cornell NanoscaleFacility Phonon School 2012 5/22/2012 Quantum ESPRESSO is a first-principles program package based on the plane wave and pseudopotentials. NSF-DOE Quantum Science Summer School QS3 2019 Lecture 1 (Majorana Basics and Braiding, slides pdf) Lecture 2 (Zero bias peaks, slides pdf) All school materials Boulder Summer School for Condensed Matter Physics (Summer 2016) This graduate-level summer school was focused on Topological Quantum Matter and consisted of 1. In problem 1 Chapter 1 of Introduction to Solid State Physics by Kittel is a Nov 25, 2016 DFT exercises with Quantum Espresso In the following three chapters, we are dealing with Density functional An Introduction, Second Edition set up unrestricted calculations (Magnetism) with the Quantum ESPRESSO GUI; assign different initial spins; calculate the band structure and dos in the same Computer modelling of materials at the nanoscale: An introduction and hands-on tutorial with the QUANTUM ESPRESSO distribution & YAMBO code Introduction. 034059205 0. This tutorial provides an introduction to the open source Quantum Espresso (QE) package for experimental scientists. In problem 1, we will compare energy between allotropes of a transition metal and also evaluate stacking fault energy. This software is based on the DFT (Density Functional Theory) method using plane waves and pseudo-potentials (norm-conserving and ultrasoft). x are distributed 1 Introduction This guide gives a general overview of the contents and of the installation of Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Op- How do I simulate Raman and UV spectra from DFT simulation? I am beginner for Quantum Espresso but I know VASP code. Further documentation, beyond what is provided in this guide, can be found in: • the Quantum ESPRESSO Wiki Introduction. Limited tutorials already exist for QE but none so far are either comprehensive or for structures other than simple solids. The acronym ESPRESSO stands for opEn Source QuantumEspresso(Open) Introduction † This is a Quantum Espresso tutorial in Saito Lab. This section contains tutorials that show you how to use Quantum ESPRESSO via the GUI. contain nu-clei and electrons. Documentation is attached user_guide. A related concept is that of the irreducible Brillouin zone, which is the first Brillouin zone reduced by all of the symmetries in the point group of the lattice (point group of the crystal). wannier90 is a library and post-processing tool for generating wannier orbitals from results by many DFT programs. Quantum ESPRESSO is an integrated suite of open-source computer codes for quan-tum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body pertur-bation theory, within the plane-wave pseudo-potential and projector-augmented-wave ap- Introduction¶. The Hartree approximation The Hartree-Fock approximation Practical Aspects Density Functional Theory Electronic Structure of Condensed Phases Total-energy calculations Basis sets Plane-waves and Pseudopotentials How The ACE formulation for Fock exchange calculation is adopted in a number of community electronic structure software packages such as Quantum ESPRESSO and PETot. It is based on density-functional theory, plane waves basis sets, and pseudopotentials. Introduction to Atomistix ToolKit and Virtual NanoLab. Intel® iWARP Quantum ESPRESSO Performance Study Introduction RDMA enables direct, zero-copy data transfer between RDMA-capable server adapters and application memory, removing the need in Ethernet networks for data to be copied multiple times to operating system data buffers. Created Date: 11/11/2010 8:55:04 PM Quantum ESPRESSO is an integrated suite for quantum chemistry methods of electronic-structure calculation and materials modelling at the nanoscale. They have covered a wide range of topics, and we'll be migrating some of the best ones to this new site over the next couple of months. Sub-Codes: PW Plane Wave DFT. Quantum Espresso is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. You will perform calculations on Si (an insulator – well, actually a semiconductor) and Al (a metal). What can I learn in this lecture ? For an introduction to special points techniques see for instance A. R. An introduction and hands-on tutorial with the . It is modular and versatile but is also frustratingly fragmented. pdf developer_man. Ralph Gebauer. This guide gives a general overview of the contents and of the installation of QUANTUM ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), version 6. Quantum ESPRESSO calculates them from the knowledge of the linear response. 5hr lectures by theoreticians and experimentalists in the field. We will be using the Quantum-Espresso package as our first- principles code. … An Introduction to First Principles Thermal Transport Derek Stewart stewart@cnf. Introduction to Quantum Espresso at NERSC. Quantum Espresso is a free suite of code hacked together to do amazing electronic structure calculations. In this school we will be using the Quantum ESPRESSO (QE) software package. org/) is a sophisticated collection of tools for electronic structure calculations via DFT using plane . In this lab, we will be using Quantum-ESPRESSO as our first-principles code again. We will be using the Quantum-Espresso package as our first-principles code. Hands-on Tutorial on Electronic Sep 3, 2012 Introduction to DFT and. 3 How to contribute to Quantum ESPRESSO as a user You can contribute to a better Quantum ESPRESSO, even as an ordinary user, by: Tutorials. If you are not familiar with the GUI, please have a look at the Introduction and GUI Overview tutorials. 1 Why quantum mechanics is necessary for describing molecular properties we krow that all molccules are made of atoms which. x and pw2bgw. If Quantum-ESPRESSO does not work for some reason on a PC cluster, try first if it works in serial execution. Quantum ESPRESSO is an open initiative, of the CNR-IOM DEMOCRITOS National Simulation Center in Trieste (Italy) and its partners, in collaboration with different centers worldwide such as MIT, Princeton University, the University of Minnesota or the Ecole Polytechnique Fédérale de Lausanne. Giannozzi Universit a di Udine and IOM-Democritos, Trieste, Italy 25 March 2013 { Typeset by FoilTEX QUANTUM ESPRESSO 3 1. Those who don't, lose i) the opportunity to follow what is going on, ii) the right to complain if something has gone into a direction they don't like. QE is an open-source suite of ab initio electronic structure codes based on pseudopotentials and planewaves. pdf Silicon bandstructure and DOS using VNL and Quantum ESPRESSO¶. 2. Lab 3: Handout Quantum-ESPRESSO: a first principles code, part 2. Programming a quantum computer. Enabling FFTE library and FFTW3 threading in Quantum ESPRESSO 2 numerical library is available on the system, and only the code that is used for invoking FFTW3 routine calls will be compiled. e. 1 People Up: User's Guide for Quantum-ESPRESSO Previous: Contents Contents 1 Introduction. Introduction to density functional perturbation theory for lattice dynamics (Part 1). Introduction and Licensing. Universit`a di Udine and IOM- Democritos, Trieste, Italy. In this tutorial you will learn how to use Virtual NanoLab and Quantum ESPRESSO for calculating and analyzing the bandstructure and density of states of bulk silicon. Introduction to Quantum ESPRESSO (slides, March 2018) Installing Quantum ESPRESSO on your computer (write-up, March 2018) Using PWscf: basics (write-up, exercises, March 2018) Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. Quantum ESPRESSO. 3. I have already shown you how to download, install and run Quantum Espresso on Linux here. ICTP, Trieste. pdf cp_guide. The Quantum ESPRESSO code has not been developed by SCM. HANDS-ON TUTORIAL OF QUANTUM ESPRESSO. Introduction to Quantum ESPRESSO slides, June 2012 Quantum ESPRESSO installation write-up, Jan. Resonance (NMR) and EXact-eXchange (EXX) calculation; 2) introduction of The Quantum ESPRESSO package was selected in December 2010 as Summer School Quantum ESPRESSO - Santa Barbara 2009. The mechanism is highly efficient and eliminates the associated Quantum ESPRESSO is an integrated suite of codes which permits calculating electronic structures as well as nanometer-scale materials. Among other things, it includes PWscf. 097029260 0. This brings with it some challenges for data management. HANDS-ON TUTORIAL OF QUANTUM ESPRESSO . Introduction: The following best practices document is provided as courtesy of the HPC Advisory Council. Giannozzi. We cannot give support for Quantum ESPRESSO issues other then use via our GUI. Introduction to Supercomputing at OSC. Getting familiar with Virtual NanoLab; Band structure of a SiC crystal The AIMD summer school includes focused sessions on the use and programming of high performance computing, and a hands-on introduction to the Quantum-ESPRESSO codes for electronic structure calculations, structural optimization, and ab initio molecular dynamics. In this tutorial we will perform DFT+DMFT calculations of SrVO 3 and NiS. It is based on density-functional theory, plane waves, and pseudopotentials. This opens the book to many more students worldwide. 1 Introduction This guide gives a general overview of the contents and of the installation of Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Op- Title Keywords Workshop Files Additional Resources Product(s) Referenced ; BACE1 Inhibitor Design Using Free Energy Perturbation metals, with smearing. 1 Enabling FFTE library in Quantum ESPRESSO Quantum Espresso lets me do this by two ways: one using older 'relax' optimization where cell parameters don't change and a second one where I can optimize not only positions of atoms inside cell QE-GIPAW user’s manual Davide Ceresoli, dceresoli@gmail. Generating a . Introduction: ESPRESSO, also known as Quantum ESPRESSO, is an integrated suite of open source programs for electronic-structure calculations and materials modeling at the nanoscale. First, you will first perform simple scf (self-consistent field) calculations on silicon. com Last revision: April 13, 2012 1 Introduction QE-GIPAW is an improved version of the GIPAW once code distributed in Quantum-Espresso. Running QUANTUM ESPRESSO espresso-5. Welcome and Introductions to 2016 summer school, Tyrel M. Tutorial on DFPT and TD-DFPT: calculations of phonons and absorption spectra Iurii Timrov SISSA – Scuola Internazionale Superiore di Studi Avanzati, Trieste – Italy Introduction and Licensing. "The second edition of Computational Materials Science: An Introduction improves upon the first version of the textbook. I would like now to introduce a defect in the form of substitution of one of the QuantumATK as GUI for Quantum ESPRESSO¶. nanoHUB. cornell. Quantum-ESPRESSO PWSCF: rst steps. We can also learn from other tutorial provided by Saito(Susumu) 1 Introduction This guide gives a general overview of the contents and of the installation of Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Op- XSPECTRA A Tool for X-ray Absorption Spectroscopy Calculations Oana Bun au School on Numerical Methods for Materials Science Related to Renewable Energy Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave Introduction to noncollinear magnetism and spin-orbit coupling in QUANTUM-ESPRESSO Andrea Dal Corso SISSA and DEMOCRITOS Trieste (Italy) Andrea Dal Corso Introduction to noncollinear magnetism and spin-orbit Introduction to quantum ESPRESSO for would-be developers P. The aim of QE-GPU is to create a "plugin-like" component for the standard Quantum ESPRESSO package that allows to exploit the capabilities of NVIDIA Introduction The input Data analysis Some examples Web-site introduction Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. Quantum ESPRESSO is a suite of programs for electronic structure and materials modelling. Quantum Chemistry for Quantum-ESPRESSO tutorials have been running roughly monthly for the past two years. The hard part is making sure the generated pseudo potential is soft and transferable. Quantum Espresso GAMESS Gaussian NWChem VASP Climate & Weather COSMO GEOS-5 CAM-SE NIM WRF Physics Chroma Denovo GTC GTS ENZO MILC CAE ANSYS Mechanical MSC Nastran SIMULIA Abaqus ANSYS Fluent OpenFOAM LS-DYNA CUDA Apps Grows 60%, Accelerating Key Apps 0 50 100 150 200 2010 2011 2012 # of Apps 40% Increase 61% Increase Accelerated, In Development Psi-K Quantum-ESPRESSO School on Ab-Initio Thermal Transport September 26, 2016 paulatto Leave a comment Ab-initio prediction of thermal properties for condensed matter has been a blossoming field in the last few years, thank to its numerous applications mainly in thermoelectric materials and heat dissipation technologies. Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including the input files for pw. org QS3@Cornell, June 10-22, 2018 F Giustino Tutorial T1 j5 of44 2018 By far the most helpful document for generating pseudopotential with quantum espresso is Paolo Giannozzi’s notes. In this project, Quantum ESPRESSO computing codes are extended to use the FFTE. How to get the For an introduction to special points techniques see for instance. It is meant to provide a redundant amount of detail to help you get started. Running Quantum ESPRESSO on Mac OS X and MS-Windows is also possible: see section 2. Experimental results indicate that the introduction of DATS can not Quantum ESPRESSO 5. June 10, 2016. Speaker: Giannozzi, Paolo (University of Udine) School on Electron-Phonon Physics from First Principles | (smr 3191) 2018_03_19-14_00-smr3191 Quantum ESPRESSO is a suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling, distributed for free under the GNU General Public License. pdf pw_guide. P. Baldereschi, Phys Quantum ESPRESSO: Quantum opEn-SourcePackage forResearch inElectronic Structure,Simulation, andOptimization, is a distribution (an integrated suite) of software for rst-principle simulations, i. 4. The quantum ESPRESSO distribution quantum ESPRESSO: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization,isanintegrated software suite for ﬁrst-principle simulations, using density-functional theory (DFT), a plane waves (PW) basis set and pseudopotentials (PP) quantum ESPRESSO is the result of a IOM Quantum ESPRESSO is an integrated suite of open-source computer codes for quan-tum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body pertur-bation theory, within the plane-wave pseudo-potential and projector-augmented-wave ap- Introduction. Quantum Espresso (http://www. quantum espresso introduction

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