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Compiling VASP 5.4 with Wannier90
VASP has to be compiled with reference to the library file libwannier.a. The instructions on the vasp website can be found at https://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90.
The instructions at the above link seem to be somewhat out-of-date (as of 6/2019), since VASP upgraded its build system and now the makefile in the root directory does not include any of the flags that need to be changed. Instead do the following:
First copy the relevant make.include file to the root directory. In our case, we have
$ cp arch/makefile.include.linux_intel ./makefile.include
Edit this makefile.include file to change:
CPP_OPTIONS = ...
...
-Duse_shmem
to
CPP_OPTIONS = ...
...
-Duse_shmem\
-DVASP2WANNIER90v2
and
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
to
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
LLIBS += /<path-to-wannier90-2.1>/libwannier.a
where <path-to-wannier90-2.1> is the full directory to Wannier90 that was built.
Now build VASP:
$ make all
The last step will take a while, but that includes everything that needs to be done. |
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