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

[Gavin Abo]

It looks to me that for "run_lapw -so" calculations that lapwso writes 
the coefficients for up to case.vectorso and the coefficients for down 
to case.vectorsodn. However, I think the coefficients are supposed to be 
the same for up and dn for non-spin polarized calculations with spin 
orbit, which is why lapw2 only needs case.vectorso.  The existence of 
the case.vectorsodn is probably because it saves a step (i.e., so user's 
don't have to do "cp case.vectorso case.vectorsodn"), if spin polarized 
files need to be mimicked in order to do some calculations.  The need to 
sometimes mimick a spin polarized calculation for OPTIC (as described in 
the WIEN2k usersguide) or wien2wannier (as described in the wien2wannier 
usersguide [ 
http://www.wien2k.at/reg_user/textbooks/wien2wannier_userguide.pdf ]) 
are likely examples.

On 5/9/2015 6:37 AM, Martin Gmitra wrote:
> 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 
> <mailto: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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