VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.

[hszhao.cn@gmail.com]

But, if I run the following commands furthermore:

Code: Select all

werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ module load wannier90/v3.1.0-parallel-oneapi.2024.2.0 
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ mpirun -np 36 wannier90.x wannier90

The following files will be generated further

Code: Select all

wannier90_centres.xyz
wannier90.chk
wannier90_hr.dat
wannier90_r.dat
wannier90_tb.dat
wannier90_wsvec.dat

Regards,
Zhao

[hszhao.cn@gmail.com]

But, if I run the following commands furthermore:

Code: Select all

werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ module load wannier90/v3.1.0-parallel-oneapi.2024.2.0 
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ mpirun -np 36 wannier90.x wannier90

The following files will be generated further:

Code: Select all

wannier90_centres.xyz
wannier90.chk
wannier90_hr.dat
wannier90_r.dat
wannier90_tb.dat
wannier90_wsvec.dat

Regards,
Zhao

[hszhao.cn@gmail.com]

But, if I run the following commands furthermore:

Code: Select all

werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ module load wannier90/v3.1.0-parallel-oneapi.2024.2.0 
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ mpirun -np 36 wannier90.x wannier90

The following files will be generated further:

Code: Select all

wannier90_centres.xyz
wannier90.chk
wannier90_hr.dat
wannier90_r.dat
wannier90_tb.dat
wannier90_wsvec.dat

Regards,
Zhao

[ahampel]

Very nice. If you have further problems please do not hesitate to open a new issue. We will probably close this discussion in a few days, if there are no further question related to this specific problem.

Best,
Alex

[hszhao.cn@gmail.com]

Dear Alex,

1. My reply above was posted twice due to my accidental mistake. You can delete one of the duplicates and keep just one.
2. I want to know why VASP's Wannier90 library mode cannot generate the following files mentioned above, and why it's necessary to run wannier90.x separately as an additional step to generate them:

Code: Select all

wannier90_centres.xyz
wannier90.chk
wannier90_hr.dat
wannier90_r.dat
wannier90_tb.dat
wannier90_wsvec.dat

I have also attached the newest input files used for now.

Regards,
Zhao

[ahampel]

I checked your input files and you simply forgot to put:

Code: Select all

LWANNIER90_RUN = .TRUE.

without this INCAR flag the wannierization steps of W90 is actually not executed. Your resulting xsf files are probably also not correct yet. Note that running your example takes a while. If you see Calling wannier_run of wannier90 in library mode (check wannier90.wout) you can check wannier90.wout for the process. For me this took around 30min for 2000 iterations you specified in the INCAR file.

Afterwards the output files are written.

Best,
Alex