Si HSE Wannier example crashes with overflow

[vahid_askarpour]

I ran the Si example (Si_HSE_band.tgz) from the vaspwiki website using vast.5.4.4 compiled on our cluster with the -DVASP2WANNIER90 tag.

The dft run finishes successfully. The final run with the LWANNIER90_RUN = .TRUE. crashes with the following message:

final diagonalization
forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write

The last line in OUTCAR is

----------------------- aborting loop because EDIFF is reached ---------------------------------------

The last line in wannier90 file is

Setting up k-point neighbours...

Any suggestions as to how to avoid this error is appreciated.

I tried attaching the log file but it did not like the file extensions I used.

Thanks,
Vahid

Vahid Askarpour
Department of Physics
Dalhousie University
Halifax, Nova Scotia
CANADA

[fabien_tran1]

Hi,

You are using a rather old version of VASP, which makes a bit more difficult for us to figure out what is the problem. Neverthless, a question is which version of Wannier90 are you using? As indicated here:
wiki/index.php/Precompiler_options#-DVA ... ANNIER90v2
you need to use a version of Wannier90 that is compatible with VASP.5.4.4.

Besides, the recommendation would be to upgrade VASP.

[vahid_askarpour]

The issue was the incorrect version of the Wannier code as you mentioned. Now the code is working fine on our cluster.

Thank you,
Vahid