第一原理分子動力学プログラム STATE Senri Wiki

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* Installation [#t6438d82]
Here how to compile Quantum-ESPRESSO 6.8 on ohtaka at ISSP, the University of Tokyo.

First of all, make sure that the modules are loaded properly.
In this tutorial, the following modules are used:

 intel_mkl/2020.4.304

Here I assume that the following compilers are used:

 intel_compiler/2020.4.304
 intel_mpi/2020.4.304

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 [#l33bf03c]
In the ${HOME}/QE/src directory, type
 $ git clone -b 'qe-6.8' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.8
If "qe-6.8" is not specified, "q-e" is generated.
One can also do 
 $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.8/q-e-qe-6.8.tar.bz2
and untar 
 $ tar jxf q-e-qe-6.8.tar.bz2
 $ mv q-e-qe-6.8 qe-6.8
** Configure and build [#rb4b9fac]
*** QE [#me534f02]
In qe-6.8, execute the following
 $ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' IFLAGS='-I$(TOPDIR)/include -I../include/ -I/opt/intel/mkl/include -I${MKLROOT}/include/fftw' ./configure --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