Dear Prof. Gavin, Thank you so much for your elaborate answer. I really appreciate it. Thanks once again.
with best regards, On Sat, 11 May 2024 at 20:47, Gavin Abo <gabo13...@gmail.com> wrote: > To find the answer to your question, it might help to look at the WIEN2k > 23.2 source code. > > In SRC_lapw2/fermi.F, lines 108 and 109 should have: > > IF(myid.EQ.0) write(21,'(//,27h TEMP.-SMEARING WITH > ,f10.5,4h Ry )') & > etemp > > In x_lapw, line 979 should have: > > 21,'$file.scf2$sc$hf$updn','unknown','formatted',0 > > From the above, it looks like the file unit 21 would be a calculation case > file having the file extension .scf2*, where * could be hf for .scf2hf for > example depending on the type of calculation being ran. > > I would suggest setting eval as 0.0018 in case.in2, then check the > case.scf2* file(s) after lapw2 finishes running to see if it prints > > TEMP.-SMEARING WITH 0.0018 Ry > > Then, do it again but with 0 in case.in2, then check the case.scf2* > file(s) to see if it prints > > TEMP.-SMEARING WITH 0 Ry > > or if it instead prints > > TEMP.-SMEARING WITH 0.0018 Ry > > The WIEN2k 23.1 (or 23.2) userguide [1] on page 160 has > > eval when efmod is set to TEMP(S) (eval=0 will lead to room > temperature broadening, 0.0018 Ry ... > > If I interpreted the userguide correctly, by setting eval to 0, the > program uses that as a shorter way to set 0.0018 for room temperature > broadening in units of Rydberg (Ry) such that in the case.scf2* file you > will likely find > > TEMP.-SMEARING WITH 0.0018 Ry > > In summary, if you inspect the case.scf2* output file, it looks like you > could determine what the program is correctly using compared to the eval > value you set. > > [1] http://wien2k.at/reg_user/textbooks/usersguide.pdf > > Hopefully that helps and kind regards, > Gavin > WIEN2k user > > On 5/9/2024 8:20 AM, shamik chakrabarti wrote: > > Is it that we have to use either 0 or 0.0018 for room temperature > broadening? > > On Thu, 9 May 2024, 17:40 shamik chakrabarti, <shamik15041...@gmail.com> > wrote: > >> sorry the query should be eval to 0.00 or 0.0018? >> >> On Thu, 9 May 2024 at 17:39, shamik chakrabarti <shamik15041...@gmail.com> >> wrote: >> >>> Dear Wien2k users, >>> >>> I have a query. What is the unit of eval in case.in2. I >>> want to change TETRA to TEMP in case.in2. Should I change the eval to 0.018 >>> or kept it to 0 ? >>> >>> Looking forward to your response in this regard. >>> >>> with regards, >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Fellow >>> Department of Physics >>> Indian Institute of Technology Patna >>> Bihta-801103 >>> Patna >>> Bihar, India >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > _______________________________________________ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
_______________________________________________ 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