[Wien] parallel case.vector and qtl

[Tim Williams]

Greetings,

I’m a very new Wien2k user and I am attempting to calculate DOS and ELNES for (mainly) transition metal oxides. I have installed Wien2k 21.1 on a single desktop with Intel i7. It’s slow but I hope to move to an HPC system. I am using both W2WEB and command line.

Whilst I’m getting results in serial calculations (except that for some reason my calculations generate only case.vector and not case.vectordn, but I can cp to the correct name), parallel calculations are stalled after the SCF as qtl can’t read my separate case.vector_n files. The parallel scf seems to execute correctly without errors and generates separate case.vector_n files.

All the case.vector_n files (n=1~4) are in the same local directory. Running x qtl -p gives the error as follows in qtl.error:

‘QTL’ - can’t open unit: 10

‘QTL’ -  filename: ./case.vectordn

‘QTL’ - status: unknown form: unformatted

In this directory /case/ are 4 vector files, i.e. case.vector_1~4

I have found (in the archive) and applied a patch to qtlpara_lapw, 

https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

But this had no effect. It appears that qtl is attempting to read only non-existant “case.vectordn” rather than the parallel case.vector_1~4 files.

I’d appreciate any advice to help me get parallel calculations working. Beginner so please be gentle….

Cheers,

Tim.