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

VASP 

Dec 11, 2020

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 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.