My Community

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

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.

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