Using Wannier90 with the VASP DARWIN

This outlines the compilation of Wannier90 and how to use the Wannier90 library in VASP using Intel compiler.

Prepare a Wannier90 folder.

First, set up VALET package:

[user@login00.darwin ~]$ vpkg_require openmpi/4.1.0:intel-2020

Copy the make.inc file in the config folder.

[user@login00.darwin ~]$ cp config/make.inc.ifort make.inc

Make the following changes in the make.inc file.

MPIF90=mpif90
LIBDIR =
LIBS   = -mkl=sequential

Build a library:

[user@login00.darwin ~]$ make lib

You will see the libwannier.a file in your current folder if you successfully compiled.

Go to the VASP src folder (see the Software-VASP section for VASP compilation).

Add the following to the makefile.include file.

WANNIER90_ROOT ?= "Your Wannier90 work folder should contain the libwannier.a file."
LLIBS          += -L$(WANNIER90_ROOT)/lib -lwannier

Compile VASP:

[user@login00.darwin ~]$ make

Add "LWANNIER90 = .TRUE." to your INCAR; this will produce Wannier90* files if you have successfully installed it.

Build Wannier90