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XCrySDen (Link download 1 Link download 2 (Cygwin package)) is a crystalline and molecular structure visualization program aiming at the display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It is a useful software for visualizing the output of Quantum Espresso, running on GNU/Linux, has been also ported to Windows (requires CYGWIN). In my case, most of the time I work on Windows, and it's not convenient to use Linux as the primary PC or use a virtual PC. So I try to install XCrySDen on Windows. It is hard work.
This is why I uploaded this TUTORIAL: How to Install XCrySDen on Windows via Cygwin
1. Install XMing (Link download) and RUN
2. Install CYGWIN (Link download) with packages:
bash, bc, coreutils, fftw3, gawk, grep, gzip, ImageMagick
less, libGL1, libfftw3_3, libgfortran4, libGLU1, mesa
tcl-tk, tcl-tk8.6, tcl-togl, util-linux, xinit, xorg-server
3. In the user folder of Cygwin, copy and untar the XCrySDen package (xcrysden-1.6.2-cygwin.tar):
tar xvzf {name package}.tar.gz
4. Copy file "libTogl2.0.dll" to ".\cygwin64\bin" directory
5. Edit the ~/.bashrc file (or download here)
export DISPLAY=:0
export PATH=$PATH:/usr/lib
cd {folder of XCrySDen}
./xcrysden
6. Enjoy!
Quantum Espresso installation on Linux - Ubuntu
1. First, update your system
sudo apt update && sudo apt upgrade
2.1. Install Quantum Espresso from apt repository:
sudo apt install --no-install-recommends \
libfftw3-dev \
quantum-espresso
2.2. If you want to compile from the source yourself:
First, install the recommended libraries and dependencies:
sudo apt install --no-install-recommends \
build-essential \
ca-certificates \
libblas3 \
libc6 \
libfftw3-dev \
libgcc-s1 \
gfortran \
liblapack-dev \
wget
If you want to compile for parallel processing, you have to install:
sudo apt install --no-install-recommends \
libopenmpi-dev \
libscalapack-openmpi-dev \
libelpa4
Download Quantum Espresso (e.g., ver 7.0), click here or by the following command:
wget https://github.com/QEF/q-e/releases/download/qe-7.0/qe-7.0-ReleasePack.tgz
Un-tar the source files:
tar -zxvf qe-7.0-ReleasePack.tgz
Go to the qe directory, issue configure and compile the source files and create the binary executables:
cd qe-7.0
./configure
make all
3. For more convenience, include the executable path to your .bashrc file:
echo 'export PATH="{path_to_qe_directory}/qe-7.0/bin:$PATH"' >> ~/.bashrc
Finally, restart your terminal or source .bashrc:
source ~/.bashrc
Now QE is ready to run using mpirun by following command:
pw.x <inputfile> outputfile
or
mpirun -np 12 pw.x <inputfile> outputfile
4. Enjoy!