Dear Gavin, Thanks for your reply.
Let me install the version 17.1 and check. Will inform if any other problem persists. Regards, Lokanath <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Sat, Oct 7, 2017 at 12:18 PM, Gavin Abo <[email protected]> wrote: > First, WIEN2k 14.1 is expected to essentially give incorrect results for > optical property calculations (because the normalization was not correct). > Thus, the bug reports: > > https://www.mail-archive.com/[email protected]/msg16011.html > https://www.mail-archive.com/[email protected]/msg15724.html > > Thus, to use the corrected code, you would have to use WIEN2k 17.1. > However, there seems to still be a slight bug in WIEN2k 17.1 with just a > spin-polarized SO optic calculation as was recently discussed (where the > results are off by a factor of 2): > > https://www.mail-archive.com/[email protected]/msg16524.html > > Second, see section "5.10.12 addjoint-updn_lapw" of the WIEN2k 17.1 > usersguide on page 102. It states there that this is only used with a > spin-polarized calculation (runsp_lapw) when it says: > > "It should be called for spin-polarized optics calculations ..." > > So, you don't use it with a non-spin polarized calculation (run_lapw). > > The addjoint-updn_lapw is also not used with SO calculations [ > https://www.mail-archive.com/[email protected]/msg07551.html > ]: > > run_lapw -so > runsp_lapw -so > > I suggest that you read the post about how Imag(epsilon) can be plotted > separately, but not the Real(epsilon): > > https://www.mail-archive.com/[email protected]/msg12116.html > > On 10/6/2017 11:34 PM, lokanath patra wrote: > >> So what I understood is: >> If I want to calculate the total optical properties of the compound, I >> have to run addjoint_updn -lapw then I should proceed with x kram. >> If I want to calculate the spin resolved optical properties, then I have >> to run x joint -up/dn and then x kram -up/dn. No need to run addjoint_updn >> -lapw. >> (I am using Wien2k version 14.1) >> >> Correct me if I am wrong. >> >> Regards, >> Lokanath. >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > [email protected]/index.html > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507
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