My Community

As of 14-Oct-2013, Wannier90 was updated to release 2.0.

VASP 5.3.3 can be compiled with -DVASP2WANNIER90 precompiler option without any errors. During runtime, VASP segfaults when the VASP/Wannier90 interface is invoked. The segfault occurs immediately after the first line, has been written to wannier.win. No other wannier-related files are generated.

The issue is fixed by using the legacy release Wannier90 v1.2.

Please update the online manual/wiki to include this.

Cheers,
myliu

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DVASP2WANNIER90 LIB precompiler CPP WANNIER LWANNIER90 libwannier.a wannier wannier90 segfault core dumped

I have compiled the wannier version 2.0.0 along with vasp.5.3.3 using -DVASP2WANNIER90 flag. Upon running a test job I received an error suggesting that I haven't specified the num_wann flag; however, the flag is specified in the appropriate seedname.win file. Is it true that the current version of vasp cannot interface with this version of wannier90?

Cheers mate!

The problem seems to be due to the new version of wannier90-2.0.0 (compiled with the current Intel compiler)

The variables list of wannier_setup (src/wannier_lib.F90) has two additions compared to wannier90-1.2:

proj_s_loc
proj_s_qaxis_loc

which are "optional, intent(out)".

VASP does not (yet) use these quantities, and as such, calls wannier_setup without them.
This should not be a problem, since these variables are declared as optionals, but apparently the ifort compiler messes up (we have not tried other compilers).

Solution:

1) delete these 2 parameters from the call list of wannier_setup in wannier_lib.F90
2) comment out all lines in wannier_setup referring to these variables,
i.e., their declaration and a single if-clause.

Thanks. Solved the problem.

Dear VASP & WANNIER users,

Here I have another problem when I try to use VASP-5.3.3 with Wannier90-2.0.

The number of projections are not correct if there is spin-orbit coupling. I have
tried to calculate bccFe, but using the 5.3.3+2.0 combo it does not work. While
using 5.2.12+1.2 it worked.

Have any of you experienced also this problem?

Thank you!