Installation

Here how to compile Quantum-ESPRESSO 6.4.1 on Laurel (System B) at Institute for Information Management and Communication, Kyoto 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-6.4.1' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.4.1

If "qe-6.4.1" is not specified, "q-e" is generated. One can also do

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.4.1.tar.bz2

and untar

$ mkdir qe-6.4.1; tar jxvf q-e-qe-6.4.1.tar.bz2 -C qe-6.4.1 --strip-components 1

Configure and build

In qe-6.4.1, execute the following

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

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
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Last-modified: 2020-06-30 (火) 13:35:58 (121d)