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

[Martin Gmitra]

Dear Gavin,

Thanks for your answer. Does it mean that coefficients for both the spinors
up and down in non-spin polarized calculation are stored in case.vectorso?
How they are than encoded?
And how one understands that lapwso creates two files with expansion
coefficients, see e.g. SRC_lapwso/kptout.F line 266 (version 14.2) [unit 41
and 42]?

Best,
Martin



On Fri, May 8, 2015 at 7:49 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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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