How to download and install QUANTUM ESPRESSO in Linux

 

 

Before that we have to add the path to the ~/.bashrc  file 

 

#------------------Quantum Espresso Path---------------------------------

export QEROOT=/home/algerien/abinitio/q-e-qe-6.8
export PATH=$PATH:$QEROOT
export BIN_DIR=$QEROOT/bin 
export PATH=$PATH:$BIN_DIR
export PSEUDO_DIR=$QEROOT/pseudo 
export PATH=$PATH:$PSEUDO_DIR
export TMP_DIR=$QEROOT/tempdir 
export PATH=$PATH:$TMP_DIR

#----------------------------------------------------------

$ source ~/.bashrc

 

Prerequisites

* fox

$ sudo zypper install fox         # for opensuse 

$ sudo apt-get install fox        # for ubuntu

* cmake

$ sudo zypper install make     # for opensuse

$ sudo apt-get install make     # for ubuntu

* gcc-6

$ sudo zypper install gcc-6         # for opensuse

$ sudo apt-get install gcc-6         # for ubuntu

Make the gcc-6 the default

$ sudo cp /usr/bin/gcc-6 /usr/bin/gcc  

Verify the default version

$ gcc --version
gcc (SUSE Linux) 6.2.1 20160826 [gcc-6-branch revision 239773]
Copyright (C) 2016 Free Software Foundation, Inc

* gfortran-6

# for Ubuntu

$ sudo apt-get install gfortran

# for Opensuse

Download the following repository and execute it

 https://software.opensuse.org/ymp/openSUSE:Leap:42.2:Update/standard/gcc6-fortran.ymp

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https://q-espresso-algerien1970.blogspot.com/2022/01/how-to-install-quantum-espresso.html