Embedded Files
PLEASE FOLLOW MY INSTRUCTION TO AVOID ANY MISTAKES
Note that since many people try to get my support with simple issues by email, therefore please understand that I will no longer reply to any such emails.
In addition, for routine issues, please check whether someone else has had similar issues in the comments.
You are encouraged to leave comments for further discussion, it is not only for you but also for others.
Good luck!
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!
Page updated
Google Sites
Report abuse