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• QE_tutorial/install_ISSP へ行く。
  • 1 (2019-12-07 (土) 13:24:38)
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Installation †

Here how to compile Quantum-ESPRESSO 6.4.1 on "sekirei" (system B) of ISSP, The University of Tokyo is described.

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' --single-branch --depth 1 https://gitlab.com/QEF/q-e.git qe-6.4.1

and in the top directory (qe-6.4.1), download the patch (backports-6.4.1.diff) and apply it as

$ patch -p1 backports-6.4.1.diff

Configure and build †

Execute the following

$ ./configure -enable-openmp=yes --with-elpa \
BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' \
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 \
                -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmpi' \
FFT_LIBS='-I ${MKLROOT}/include/fftw -lmkl_intel_lp64 \
          -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' \
IFLAGS='-I../include -I ${MKLROOT}/include/fftw/'

and

$ sed -i 's/\-D__FFTW/\-D__FFTW3/g' make.inc

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

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.