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 <gs...@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 >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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