Compilation of VASP 5.4.4 with -DVASP2WANNIER90

[fislam]

Hi,

I am trying to recompile VASP to run Wannier90 calculation. Following the procedure described in VASP wiki, I have added
-DVASP2WANNIER90 in cpp options and the link to the libwannier.a in makefile.include

LLIBS = -L/lunarc/nobackup/users/eishfh/SRC/Wannier90/wannier90-1.2/libwannier.a $(SCALAPACK) $(LAPACK) $(BLAS)

but it stops with error:

mlwf.o: In function `mlwf_mp_mlwf_wannier90_':
mlwf.f90:(.text+0x2c25): undefined reference to `wannier_setup_'
mlwf.f90:(.text+0x81d1): undefined reference to `wannier_run_'
mlwf.f90:(.text+0x8658): undefined reference to `wannier_run_'
make[2]: *** [vasp] Error 1
make[2]: Leaving directory `/lunarc/nobackup/users/eishfh/SRC/vasp/vasp.5.4.4_W90/vasp.5.4.4/build/std'

I have tried different versions of intel, 2016, 2018, 2019 as well as both Wannier90-1.2 and Wannier90-2.1.0 (-DVASP2WANNIER90v2) but crashes with the same error. It seems to be a problem compiling mlwf.f90 file but I am not sure what is the problem. Could you please help me fix the problem.


Thanks,
Fhokrul

[chengcheng_xiao1]

Hi Fhokrul,

"-L" tells the compiler to look in a specific directory. In your case you should directly specify the path to "libwannier.a" using:

Code: Select all

LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS) /PATH-TO-LIB/libwannier.a

Per my experience, as of now, VASP only support Wannier90 Version 1.2.

Chengcheng

[fislam]

Hi Chengcheng,

Thank you so much for your reply. It worked !! Your are right, I shouldn't have used -L.

Regards,
Fhokrul