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  • 1 (2019-12-12 (木) 17:50:05)
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Installation †

Here how to compile Quantum-ESPRESSO 6.3 on smith@Morikawa Group, Osaka University.

Let us first make directories for source codes, pseudopotentials, and calculations for Quantum-ESPRESSO in the home directory, for e.g.

$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out

Obtaining the code †

In the ${HOME}/QE/src directory, type

$ git clone -b 'qe-6.3' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3

If "qe-6.3" is not specified, "q-e" is genearted.

Configure and build †

Execute the following

$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' FFT_LIBS=-lfftw3 SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp

The following option may be added to FFLAGS*

-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX

Then type

$ make pw

Other programs can be found by just typing

$ make

I usually build PW as well as PP by typing

$ make pw pp

If you like to perform phonon calculations do

$ make ph

In the case of SternheimerGW type

$ make SternheimerGW

To install the latest version of the yambo, I did the following (there may be smarter way though...) Download the yambo tarball in the top directory of QE as

$ wget https://github.com/yambo-code/yambo/archive/4.4.0.tar.gz

and expand it

$ tar zxvf 4.4.0.tar.gz

then make a symbolic link as

$ ln -s yambo-4.4.0 YAMBO

and type

$ make yambo

Obtaining pseudopotentials †

One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found.

• SG15 ONCV and Pseudo Dojo (normconserving)
• GBRV pseudopotentials (ultrasoft)
• Quantum-ESPRESSO pseudopotential page
  (pslibrary is recommended and indeed accurate, but large cutoff energy is necessary in many cases)
• OPIUM (normconserving)
• NNIN/C Pseudopotential Virtual Vault

Download the pseudopotentials and put in the $(HOME)/QE/pseudo directory.