[Wien] why LAPW2 does not need case.vectorsodn file?

Gavin Abo gsabo at crimson.ua.edu
Fri May 8 19:49:02 CEST 2015


For a non-spin polarized spin-orbit calculation (run_lapw -so), lapw2 
should read one file case.vectorso.  So you do not need case.vectorsodn.

For a spin polarized spin-orbit calculation (runsp_lapw -so), lapw2 
should read two files case.vectorsoup and case.vectorsodn. So you do 
need case.vectorsodn.

If you check the :log file (after running: runsp_lapw -so), you will 
probably see that case.vectorsoup and case.vectorsodn are read it two 
different steps:

x lapw2 -up -c -so => lapw2 reads case.vectorsoup
x lapw2 -dn -c -so => lapw2 reads case.vectorsodn (as unit 10 in 
dnlapw2.def)

On 5/8/2015 8:08 AM, Martin Gmitra wrote:
> Dear Wien2k users,
>
> I am just perhaps coming with a primitive question. I had a look into 
> the code for lapw2 and I can not see a point why lapw2 does not read 
> case.vectorsodn file in case we are dealing with non-magnetic 
> calculations with spin-orbit coupling. Is there a simple explanation 
> why we do not need information from the case.vectorsodn?
>
> Thanks in advance for replay,
> Martin Gmitra
> Uni Regensburg


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