Compile VASP[v6.1.2] with libxc[v4.3.4]

VASP 

Reason

I cannot find any information on how to compile VASP with libxc on the VASP wiki, so I’ll document my experience of it here.

**Please note that VASP [v6.1.2] does not work with the latest version of libxc[v5.0.0], but it does support libxc[v4.3.4]

Compile libxc

First, compile libxc[v4.3.4]:

  1. Download the source code from :link: HERE.
  2. untar the tarball with:
    tar zxvf libxc-4.3.4.tar.gz
    
  3. generate configure:
    cd libxc-4.3.4
    autoreconf -i
    
  4. configure and compile. Note that I’m using intel compilers.
    ./configure --prefix=PATH/TO/LIBXC CC=icc FC=ifort
    make
    make check
    make install
    

Compile VASP[v6.1.2] w/ libxc[v4.3.4]

To compile VASP[v6.1.2] with libxc[v4.3.4], modify your makefile.include file:

  1. add -DUSELIBXC to the precompiler flags (CPP_OPTIONS).
  2. append path to libxc’s include directory to INCS:
    INCS       =-I$(MKLROOT)/include/fftw -I/PATH/TO/LIBXC/include
    
  3. append compiled librarys to LLIBS:
    LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS) /PATH/TO/LIBXC/lib/libxcf90.a /PATH/TO/LIBXC/lib/libxc.a
    
  4. compile as usual.

Usage

To use libxc with VASP[v6.1.2], add the following to your INCAR file:

  1. LIBXC1: id/name of the exchange part
  2. LIBCX2: id/name of the correlation part

The definition of the id/name for LIBXC1 and LIBXC2 can be found HERE. And yes, you can use either the name or the id of your desired xc functional.



Author | Chengcheng Xiao

Currently a PhD student at Imperial College London. Predicting electron behaviour since 2016.