What is PWcup?

PWcup is a linux-based GUI for Quantum-ESPRESSO codes for electronic structure calculations. The current release supports pw.x, bands.x, dos.x, ph.x, pp.x, projwfc.x modules. It's offer the capability to create, edit or load the main input file. In addition, PWcup offer the visualization of the atomic structure with the XCrySDen program (if installed), and performs basic calculations directly from the interface.

Features

  • Create master input file for pwscf.
  • Edit or load existing master input file.
  • Visualize atomic structure with XCryDen (if installed).
  • Check cutoff and K-points convergence
  • Structure optimization, including volume, c/a and b/a ratio.
  • Performing some calculations. The current release include band structure, density of states.
  • Data analysis panel to visualize results. (required gnuplot)

please report any bug or suggestion on the PWcup forum

Comments: 34
  • #34

    Lakdja (Wednesday, 08 July 2020 18:41)

    Hi AIGBEKAEN EDDY,
    sorry for not responding quickly i was busy. for the mentioned error, i guess it's concerns the glibc library. Send me an email at: pwcup.qe@gmail.com to receive version 2.2 "but it is not convenient!!!". version 3.0 is under development and will be available soon with many bugs fixed.

  • #33

    AIGBEKAEN EDDY (Wednesday, 08 July 2020 15:25)

    Please I really like the pwcup software, I am using the latest edition but its challenge is that the input values comes up with a strange format that is not readable, when i copied it and pasted on text editor, it became lucid. Please i have searched online to look for solution but no work done. Please I will appreciate if you could make version 2.2 available to me.

  • #32

    AIGBEKAEN EDDY (Wednesday, 08 July 2020 05:08)

    sir, this the error message: pwcup:8028): GLib-GObject-CRITICAL **: 10:06:19.951: g_object_unref: assertion 'G_IS_OBJECT (object)' failed

  • #31

    AIGBEKAEN EDDY (Wednesday, 08 July 2020 04:45)

    Please my input data inside pwcup is written in Chinese language.

  • #30

    Lakdja (Tuesday, 14 April 2020 06:51)

    Hi Bob,
    Please ensure the presence of "/bin" folder in the QE main folder, because all the executables are called from this folder. This is the only explanation I see. If you use the parallel execution it may be the default path of "mpirun".
    Regards.

  • #29

    Bob (Tuesday, 14 April 2020 01:45)

    Hello everyone，I want to try the PWcup (version 2.3) package in my linuxmint OS. The QE package is installed correctly and well used. However, when I set the installed path of QE package, the PWcup doesn't find the executable in the installed path. Would you please tell me how to solve this problem?

    Thanks.

  • #28

    Lakdja (Friday, 12 April 2019 15:55)

    Thank's for your comment, bksingh,
    I plan to integrate the parallel execution job in future versions.
    "work is in progress!!!"

  • #27

    bksingh@ua.pt (Friday, 12 April 2019 11:09)

    it would be better to include option to run with multiple core

    ie. mpirun -np 4 pw.x -nk 2 -nb 2 < file_name > file_out

  • #26

    Lakdja (Friday, 11 January 2019 15:31)

    Je n'ai pas bien saisi votre problème. Vous êtes bien sur linux, si oui c'est une version 64 bit ? il faut vérifier ça aussi. Enfin, vérifie aussi si le fichier n'est pas corrompu (re-télécharger si possible). Vous pouvez utiliser la commande pour extraire le package:
    tar -xzvf PWCup_2.2.1_bin_x64.tar.gz
    j’attends votre retour.

  • #25

    kadi (Friday, 11 January 2019 15:20)

    Je n'ai pas compris où était le problème:

    Unable to open file "/home/kadi/Bureau/Na/error".

    Press OK to ignore and risk data corruption.
    Press Cancel to kill the program.

  • #24

    kadi (Friday, 11 January 2019 14:49)

    J'ai reçu votre message mrc bq

  • #23

    Lakdja (Friday, 11 January 2019 14:40)

    Hi kadi,
    I can't send you the download link due to a problem with your e-mail.
    please give a valid e-mail addressee.
    Regards.

  • #22

    kadi (Friday, 11 January 2019 14:37)

    I can not download the latest version

  • #21

    kadi (Thursday, 10 January 2019 17:41)

    Thanks

  • #20

    Lakdja (Wednesday, 26 December 2018 17:05)

    Hi, Thank's for your comment.
    One of the reasons is that PWcup doesn't find the executable in the installed path. Which version of XCrysden do you installed ? in general, the executable name is in minus 'xcrysden'.
    Regards.

  • #19

    Othon (Wednesday, 26 December 2018 11:37)

    Correcting:

    Also I've installed XCrysden and saved the path into PWcup, but the app was unable to find XCrysden.

  • #18

    Othon (Wednesday, 26 December 2018 11:35)

    Hello there!

    I downloaded and installed correctly PWcup/QE files in my Linux Mint machine. Also I've installed XCrysden and saved the path into PWcup, but the app could was unable to find XCrysden. The installed path is /usr/share/xcrysden.

    Thanks!

  • #17

    Lakdja (Monday, 17 December 2018 14:01)

    Please leave your e-mail at: https://pwcup.jimdo.com/download/
    version 2.2 will be available soon with direct link.
    good luck.

  • #16

    Wasiu (Saturday, 15 December 2018 04:41)

    Kindly send the quantum espresso GUI

  • #15

    A. Lakdja (Sunday, 21 October 2018 05:36)

    Hi Kharisma,
    did you follow the steps in tutorial 1 ?
    https://pwcup.jimdo.com/tutorials/tutorial-1-getting-started/
    If it's the case, please tell me exactly what is the problem.
    waiting your feedback.

  • #14

    Kharisma (Friday, 19 October 2018 13:45)

    Hi. I cant seem to set the Quantum esprso path in the program... please help...

  • #13

    LADJEL. KHAYI (Sunday, 18 March 2018)

    Bonjour comment allez-vous. Je suis très intéressé par ce programme de calcul. Est-il possible de vous avoir au niveau de votre laboratoire afin de comprendre et d'apprendre les étapes de son utilisation. Parce que j'ai besoin du concours de temps pour terminer mon doctorat. Je vais aussi vous informer que je suis un ancien ami de vous et de toute la famille de la physique abbasside

  • #12

    Lakdja (Tuesday, 13 February 2018 12:38)

    Thanks for your comment. I would like to make versions for other operating systems (windows, Mac OS), unfortunately I do not have enough time.

  • #11

    Shoaib (Monday, 12 February 2018 20:17)

    Since Quantum Espresso is available for Windows, can you release a version of PWCup compatible for Windows?

  • #10

    Lakdja (Tuesday, 14 November 2017 16:34)

    Thank's
    Version 2.1 will be available soon with some new improvements.

  • #9

    aliali (Tuesday, 14 November 2017 16:10)

    Nice job

  • #8

    ahmadubuntu (Friday, 03 November 2017 10:33)

    Hi Lakdja

    Some of the reported problems in my previous comment were my mistake in do not set the energy and force convergence threshold in settings-->convergence, but I think it should use default values of QE if the user does not set them.
    Also, the "verbosity" should have "high" or "low" value, not ".true." or ".false.".

    Furthermore, while previously it said that the Fermi energy is "level", the reading of Fermi energy was done correctly in the newer run!

  • #7

    Lakdja (Friday, 03 November 2017 08:54)

    Hi Ahmad,
    Thank's for your comment.
    First, the input file have been generated with PWCup ? let me see it.
    second, for band structure plot the fermi level is taken from the 'output.pw' file, please check it. Waiting for your replay.

  • #6

    ahmadubuntu (Friday, 03 November 2017 08:20)

    Nice job

    I've installed the 2.0 version on ubuntu 16.04.3 and at first, I tried to calculate and plot the band structure of FCC Si.
    It seems that it has a problem with importing pseudo_dir variable and it also inserts the blank variables in the input file which leads to some error.
    Then when I wanted to plot band structure it could not find the Fermi level, actually, instead of the second line, it reads the first line of the "fermi" file.

    Best Regards
    Ahmad Abdolmaleki
    ahmadubuntu gmail

  • #5

    mido (Wednesday, 09 August 2017 16:44)

    hi
    thnks

  • #4

    Lakdja (Wednesday, 05 April 2017 12:51)

    Hi, for instance PWCup exists only in linux.
    Regards.

  • #3

    Mukhtar (Wednesday, 05 April 2017 01:04)

    Hello, you have a version for windows plat form?
    thank you

  • #2

    Lakdja (Thursday, 09 March 2017 17:51)

    Thank you for your comment. A new version is in progress with some changes.
    @

  • #1

    righi (Thursday, 09 March 2017 15:47)

    testing this version