• バックアップ一覧
• 差分 を表示
• 現在との差分 を表示
• ソース を表示
• QE_tutorial/install_ISSP へ行く。
  • 1 (2019-12-07 (土) 13:24:38)
  • 2 (2019-12-07 (土) 18:44:19)
  • 3 (2019-12-10 (火) 10:02:37)

---

Installation †

Here how to compile Quantum-ESPRESSO 6.3 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-6.3' --single-branch --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3

Configure and build †

Execute the following

$ ./configure -enable-openmp=yes \
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

In the case of SternheimerGW type

$ make SternheimerGW

NOTE on the ISSP supercomputer, QE-6.2.1 cannot be compiled (will solve the problem, if necessary). To use SternheimerGW, it may be straightforwad to use QE-6.3, and it is not yet compatible with QE-6.4 ("twfcollect" is missing (deleted?) in Modules/control_flagas.f90). Indeed the directory name is "SternheimerGW-0.15_QE6.3":-).

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.