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I have been using Quantum ESPRESSO for my calculations and I do most of my processing in Linux. Recently I bought a new laptop and it came with Windows and I need to keep it like that for several reasons. I realized that there aren't many options to visualize structures from Quantum ESPRESSO input in Windows!

I know of VESTA but that one doesn't read QE input or output files. I found atomsk which I installed in the WSL (Windows subsystem for Linux) and used it to convert a QE input file to a VESTA format but it didn't do it correctly and the structure was not showing correctly in VESTA.

Xcrysden doesn't work in Windows and only works with errors when run from WSL (with a display server).

The question is: are there any good visualization software for QE input/output files for Windows? And why not, for Linux? (xcrysden is good-ish but it could do with an update).

Cheers.

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    $\begingroup$ Is using a virtual machine out of question? $\endgroup$
    – Camps ♦
    Aug 30, 2021 at 15:14
  • $\begingroup$ i was hoping to avoid using a VM just for that... so there really isn't an option for windows? $\endgroup$
    – lucian
    Aug 30, 2021 at 15:25
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    $\begingroup$ I really don't know specific programs to work with input/output of QE (or other DFT software) for Windows. The other option is to use dual boot. $\endgroup$
    – Camps ♦
    Aug 30, 2021 at 15:44
  • $\begingroup$ I just remember that MAESTRO, from Schrodinger, is capable to create/submit jobs to Quantum ESPRESSO, so, I think it can read the outputs. MAESTRO is free for academics and available for Linux/Windows. $\endgroup$
    – Camps ♦
    Aug 31, 2021 at 17:25

1 Answer 1

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You can install xcrysden using Xming and Cygwin without resorting to WSL and it worked well for me.

  1. Install XMing and RUN

  2. Install CYGWIN with the following packages:

    tcl-tk, tcl-togl, fftw3, libGL1, xorg-server, bash, bc,coreutils, grep, gzip
    
    less, util-linux, ImageMagick, tcl-tk8.6, tcl-togl, ImageMagick, xinit, mesa
    
    libfftw3_3, libgfortran4, libGLU1, gawk
  1. In user folder of Cygwin, copy and untar the XCrySDen package:

untar: tar xvzf {name package}.tar.gz

  1. Copy the file libTogl2.0.dll to ".\cygwin64\bin" directory

  2. Edit the ~/.bashrc file and include the following:

export DISPLAY=:0

export PATH=$PATH:/usr/lib

cd {folder of XCrySDen}

./xcrysden

NOTE: Everytime Xcrysden is used, the Xming should be live. Otherwise Xcrysden wont work.

Heres the link to the youtube video I've refered to.

Hope it helps :)

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  • $\begingroup$ +1 I'm glad this got answered, and so quickly! My only experience with Xming was when running software on remote servers through a local Windows machine and it was extremely slow; how is the speed for something like this? $\endgroup$
    – Nike Dattani
    Aug 31, 2021 at 0:25
  • $\begingroup$ @NikeDattani Hi! Performance wise, I haven't witnessed any slow moments till date. That might depend on the processor at hand and the number of atoms being rendered (for me this is below 100 most of the time). $\endgroup$
    – Anoop A Nair
    Aug 31, 2021 at 1:01
  • $\begingroup$ That's great news! $\endgroup$
    – Nike Dattani
    Aug 31, 2021 at 2:40
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    $\begingroup$ thank you for your detailed answer! I will give it a go! $\endgroup$
    – lucian
    Aug 31, 2021 at 11:07

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