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    Quantum ESPRESSO For Windows Installation Manual October 7, 2020 1. Installation of Quantum ESPRESSO

    Uploaded by

    Paulo Ricardo
    This document provides instructions for installing Quantum ESPRESSO, cygwin_wm, MPICH, and pseudopotentials on Windows. It details downloading the correct installers, registering program paths, manually installing files if needed, and performing a simple calculation check to confirm a successful installation. The instructions guide the user through each step of the installation and configuration process.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd

    Quantum ESPRESSO For Windows Installation Manual October 7, 2020 1. Installation of Quantum ESPRESSO

    Uploaded by

    Paulo Ricardo
    82 views8 pages
    This document provides instructions for installing Quantum ESPRESSO, cygwin_wm, MPICH, and pseudopotentials on Windows. It details downloading the correct installers, registering program paths, manually installing files if needed, and performing a simple calculation check to confirm a successful installation. The instructions guide the user through each step of the installation and configuration process.

    Original Title

    QE_install_manual_en_win

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    This document provides instructions for installing Quantum ESPRESSO, cygwin_wm, MPICH, and pseudopotentials on Windows. It details downloading the correct installers, registering program paths, manually installing files if needed, and performing a simple calculation check to confirm a successful installation. The instructions guide the user through each step of the installation and configuration process.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    82 views8 pages

    Quantum ESPRESSO For Windows Installation Manual October 7, 2020 1. Installation of Quantum ESPRESSO

    Uploaded by

    Paulo Ricardo
    This document provides instructions for installing Quantum ESPRESSO, cygwin_wm, MPICH, and pseudopotentials on Windows. It details downloading the correct installers, registering program paths, manually installing files if needed, and performing a simple calculation check to confirm a successful installation. The instructions guide the user through each step of the installation and configuration process.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    of 8

    Quantum ESPRESSO for Windows Installation Manual

    October 7, 2020
    1. Installation of Quantum ESPRESSO
    i. Download the QE installer from the following links.
    64 bit OS, parallel computing with MPICH (usually selected here)
    https://winmostar.com/wm/cygwin_wm/packages/qe-5.2.1-64bit-mpich2.exe
    64 bit OS, serial computing with MPICH
    https://winmostar.com/wm/cygwin_wm/packages/qe-5.2.1-64bit-serial.exe
    32 bit OS, parallel computing with MPICH
    https://winmostar.com/wm/cygwin_wm/packages/qe-5.2.1-32bit-mpich2.exe
    32 bit OS, serial computing with MPICH
    https://winmostar.com/wm/cygwin_wm/packages/qe-5.2.1-32bit-serial.exe
    ※ Each installer was generated by Axel Kohlmeyer of Temple University.

    ii. Double-click on the downloaded exe file and press "Install".

    iii. To set up the path for Winmostar to call Quantum ESPRESSO, click on Tools > Preferences
    to open the Preference panel of Winmostar. Open the [Program Path] tab of the Preference
    Panel, click the [...] button of [Quantum ESPRESSO]. Register the pw.exe file in the bin
    folder of the Quantum ESPRESSO installation folder, and click [OK].
    ※ By default,”C:¥Program Files¥Quantum ESPRESSO 64-bit 5.2.1-mpich2¥bin¥

    pw.exe” When using the 32-bit version, change it to ”C:¥Program Files¥ Quantum

    ESPRESSO 32-bit 5.2.1-mpich2¥bin¥pw.exe” or your environment.

    2. Installation of cygwin_wm
    Download the cygwin_wm installer and set up according to the contents of the link below.
    (Not necessary if cygwin_wm has already been set up.)
    https://winmostar.com/en/gmx4wm_en.html
    3. Installation of MPICH
    i. Download [mpich2-1.4.1p1-win-ia32.msi] or [mpich2-1.4.1p1-win-x86-64.msi]. If the extension
    of the downloaded file is changed, set it back to ".msi". If the installed Quantum ESPRESSO
    version is 32-bit, select 32-bit MPICH, and if it is 64-bit, select 64-bit.
    ii. Double-click on the saved msi file and follow the instructions.
    (If the installation fails, download and install “.NET Framework 3.5" from

    https://www.microsoft.com/en-US/download/details.aspx?id=21. .NET Framework


    4.5 is installed by default on Windows 8.1/10", but you need to install 3.5 separately)
    iii. Start a command prompt from the Start menu with administrative privileges.
    iv. Go to the directory where you installed MPICH.
    c:¥> cd “c:¥Program Files¥MPICH2¥bin”
    v. Execute the following commands.
    bin> smpd.exe –install
    vi. Click [Tools] → [Preferences] in Winmostar to open the Preference panel. Open the

    [Program Path] tab of the Panel, and click [...] button of [MPICH2] to register the
    mpiexec.exe file in the bin folder of the MPICH installation folder. Register the file, and click
    [OK].
    4. Installation of pseudopotentials
    i. Right-click on the Winmostar (shortcut or body) icon and click "Run as administrator".

    ii. Click [Solid]-[Quantum ESPRESSO]-[Configure].

    iii. The warning of "Do you want to calculate CH4 by adding hydrogen atom?” is displayed, click
    the [Yes] button.
    iv. When the [Create Cell] dialog box appears, click [OK] with the default value.
    v. Click the [Pseudo Potentials] tab.

    vi. If you do not have internet access, proceed to Step ix.


    vii. Click the [Download Pseudo Files] button.

    viii. Click the [Start] button in the [Download Files] window. When the process is complete, click
    the [Close] button.
    ix. Manually install pseudo-potential files if necessary. First, click the [Open Pseudo Directory]
    button and open the pseudo folder in Explorer.

    x. Go to the Pseudopotentials page on the Quantum ESPRESSO official web site. If you want to
    use something other than PSlibrary which is recommended by default, go to the Original QE
    PP table on the left side of the page.
    xi. If you want to use PSlibrary, click the element you want to calculate from the periodic table
    in the above page. Then, right-click the Pseudopotential File with the extension UPF, as
    shown below, and save the file. The Pseudopotential type and Functional type should be
    selected so that they are the same for all the elements in the material to be calculated.

    xii. Copy the saved UPF file to the pseudo folder opened in the previous step ix.
    5. Simple operation check
    i. Click [File]-[New] in the main menu of Winmostar, then click [Replace] button at the upper
    center of the main window to create a methane molecule.

    ii. Click [Solid] - [Quantum ESPRESSO] - [Configure].


    iii. A dialog box titled "Create Cell" will appear, and press [OK] with the default distance value.
    iv. Click [Run] button.

    v. A save dialog opens, and when you save it with a suitable name, a black terminal window
    opens and a lot of messages flows. After a while, the process is over and the terminal window
    closes.
    vi. Click [Solid] - [Quantum ESPRESSO] - [Open Log File], and open the file selected by default
    in the dialog. When the calculation succeeded, you will see "convergence has been achieved
    in ..." at the end of the opened text file.

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