ABINIT Discussion Forums

Dear all,

I have some problem with the Wannier90 plugin with abinit.

When I try to run the tests/tutorials for Wannier90 the run stops and shows this in wannier90.wout

Time to get kmesh 0.022 (sec)
ERROR: unitarity of initial U
nkp= 1
i= 1 j= 1
[u_matrix.transpose(u_matrix)]_ij= 1.040102 0.000000
Exiting.......
Error in unitarity of initial U in overlap_project

Anyone knows what the source of this error? I have tried to recompile but haven't managed to solve it.

Regards
Henrik

Dear Henrik,

on my cluster there is ABINIT with GNU compiler and ABINIT with INTEL compiler.

.Version 6.0.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu4.4 computer)

.Version 6.0.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel10.1 computer)

When I run the job with GNU compiler I have the same problem, but I have no problem with Intel Compiler.
I am not sure, but I think that Wannier90 cannot read exactly data from a file generated from GNU Compiler.
I am trying to solve the problem. I will inform you if I solve the problem.


Regards
Carmine

Actually I have solved the problem for me. I am not completely sure what the solution was, but I think linking with mkl instead of standard blas, lapack made the trick, still using gfortran as compiler.

Hello,

indeed, the product which generates the unitary matrix complaint comes after some lapack/blas calls. If you have checked it to your satisfaction, could the original author of the post put [RESOLVED] in the title?

thanks

Matthieu