第一原理分子動力学プログラム STATE Senri Wiki

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* Installation [#vc46a77f]
Here how to compile yambo with pw.x of Quantum-ESPRESSO (version 6.6) on Laurel 2 at Institute for Information Management and Communication, Kyoto University.

First of all, make sure that the modules are loaded properly.

Following modules are explicitly loaded:
 intel/2021.1.1
 impi/2021.1.1
In ~/.bashrc, the following lines are added:
 module load intel/2021.1.1
 module load impi/2021.1.1

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 [#xcb2fb55]
In the ${HOME}/QE/src directory, type
 $ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.6
If "qe-6.6" is not specified, "q-e" is generated.
One can also do 
 $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2
and untar 
 $ tar jxf q-e-qe-6.6.tar.bz2
 $ mv q-e-qe-6.6 qe-6.6
** Configure and build [#sd0ad072]
*** pw.x [#v8f25f57]
In qe-6.6, 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 
To use BEEF(-vdW) functional, "-Duse_beef" should be added to the CPP option in "make.inc as
 MANUAL_DFLAGS  = -Duse_beef
Then type
 $ make pw
Type 
 $ make
without arguments to show a list of options.
NOTE: This does now work for YAMBO.