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People, can someone please help me how to solve this problem with QE 7.0 installation:

enter image description here

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  • $\begingroup$ It must be sudo apt-get install gfortran $\endgroup$ Mar 31, 2023 at 12:41
  • $\begingroup$ I was writing wrong, however, I already installed the Fortran compiler, before trying to compiler QE. $\endgroup$ Mar 31, 2023 at 12:48
  • $\begingroup$ Actually, I think that the error is something related to the source code, because there are messages about "Array Specification". $\endgroup$ Mar 31, 2023 at 12:49
  • $\begingroup$ Are you using Ubuntu? If yes, can you try installing quantum espresso from the ubuntu repository? $\endgroup$ Mar 31, 2023 at 12:52
  • $\begingroup$ Allocating with only mold is a 2008 feature, most likely your gfortran version does not support the f2008 standard. I would start there. $\endgroup$
    – nickpapior
    Mar 31, 2023 at 13:20

1 Answer 1

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As suggested in the comment, you can use ubuntu repository to install them:

$ sudo apt install quantum-espresso
$ sudo apt install wannier90

If you get prompted for a password or yes/no confirmations, proceed accordingly. However, this would install a slightly earlier version of QE and you will not have full control over it. As you already probably trying to install it from the source code (guessed from the comment), the following is the easiest I believe. First you need the following libraries:

git wget g++ gfortran liblapack-dev libfftw3-dev libopenmpi-dev

To install them, do:

$ sudo apt install git wget build-essential
$ sudo apt install g++ gfortran liblapack-dev
$ sudo apt install libfftw3-dev libopenmpi-dev

Then you are ready to download and compile the source code. To download the latest version:

$ git clone https://github.com/QEF/q-e.git

Then first enter the downloaded folder (it's name should be q-e or q-e-# where # is the version number) and then run configure:

cd q-e
./configure

Lastly, you can install everything or parts of Quantum ESPRESSO by the make command.

make all

will do everything. But if you want just pw.x (or post-processing stuffs), then do make pw (or make pp). Sometimes the wannier90 installation fails, but everything else works. You will get the binaries in the bin folder. To use the binaries directly from anywhere, you need to export their path:

$ echo 'export PATH=$PATH:$HOME/q-e/bin' >> ~/.bashrc
$ source ~/.bashrc

Here I assumed that your q-e folder is in the home (~) directory. If it is in some other directory, change the path from $HOME/q-e/bin to that directory (for example $HOME/Downloads/quantumespresso/qe-7.0/bin). Hope it helps.

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