An attempt to fix the broken VAPS2WANNIER90v2 interface.
In VASP (version 5.4.4), the VASP2WANNIER90v2 compiler flag was added as a interface to the WANNIER90 (version 2.X) program. However, with spin-orbital coupling turned on, this interface cannot correctly calculate the number of projections needed.
The symptom is quite obvious, twice as much projection was made during the projection routine, causing vasp to either frozen or crashes.
For example: The projection block in .win file
begin projections
site1: s,p
end projections
The reasoning in the v2 interface with spinor turned on is:
site 1 projection s (spin_1)
site 1 projection s (spin_1)
site 1 projection px (spin_1)
site 1 projection px (spin_1)
site 1 projection py (spin_1)
site 1 projection py (spin_1)
...
...
site 1 projection s (spin_2) [The code usually frozen here, because the num_proj is already reached]
site 1 projection s (spin_2)
site 1 projection px (spin_2)
site 1 projection px (spin_2)
site 1 projection py (spin_2)
site 1 projection py (spin_2)
...
(There are also some redundant proj_l=0 proj_m=0 which was ignored in the original code)
Simply cycle over those second redundant projections.
Put mlwf.patch file in the root directory of your VASP distro and type:
$ patch -p0 < mlwf.patch
Then, compile the code with -DVASP2WANNIER90v2 precompile flag alone with the wannier90 library libwannier.a
CPP_OPTIONS+=-DVASP2WANNIER90v2
LLIBS+=/path/to/your/wannier90_distro/libwannier.a
*1. VASP is a commercial package, no source code are posted here.
*2. The correctness of this patch has been checked against the WANNIER90 (version 1.2) on several cases.
*2. This is just a trial fix, I have not (yet) get a clear picture the original intension of this interface. Any result obtained by this fix should be carefully checked by yourself. USE THIS AT YOUR OWN RISK.