Dear Timothy, bkq program has two options for hr_dat input: old format (before approx. 2013) and new one, which is your case and in the input inhr=1. Second problem may be with number of atoms for which the wannier functions were calculated. The input is simple: read(5,*)nat,icfp,lcfp,inhr,iwf,ipr,iprt,iprf,iprcqk nat is number of atoms for which the wannier functions were calculated icfp index of the one for which CFP will be calculated lcfp orbital number or which CFP will be calculated iwf ordering of wf (iwf=0 w2w ordering) ipr,iprt,iprf,iprcqk printing options This line is followed by input for all nat atoms: do i=1,nat read(5,*)indat(i),nlorb(i),(lorb(i,j),j=1,nlorb(i)) write(6,108)i,indat(i),nlorb(i),(lorb(i,j),j=1,nlorb(i)) enddo indat(i) is index of atom nlorb(i) number of orbital numbers for which wf were calculated lorb(i,j) are these orb. numbers.
In case of problems send on my address .struct and .inwf Regards Pavel > Greetings, > > I am working with the new Wannier90 program (v2.0.1) and the program bkq > in > the crystal field parameters. I have done the following steps in step 3: > > x kgen -fbz > x lapw1 -orb (-p) > x joinvec > write_inwf > write_win > x wannier90 -pp > made the case.fermi with one line containing the fermi number > x w2w (-p) > x wannier90 > > Wannier90 gives a case_hr.dat file that is used in step 4 to make the > output file case.outbkq, which is later copied. The output from my system > starts as: > > written on 10Oct2016 at 17:27:56 > 7 > 195 > 2 1 1 1 2 4 2 2 2 4 2 1 1 1 > 2 > 2 1 1 1 2 4 2 2 2 4 2 1 1 1 > 2 > 2 1 1 1 2 2 1 1 1 2 2 1 1 1 > 2 > 2 1 1 1 2 2 1 1 1 2 2 1 1 1 > 2 > 2 1 1 1 2 2 1 1 1 2 2 1 1 1 > 2 > 2 1 1 1 2 4 2 2 2 4 2 1 1 1 > 2 > 2 1 1 1 2 2 1 1 1 2 2 1 1 1 > 2 > 2 1 1 1 2 4 2 2 2 4 2 1 1 1 > 2 > 2 1 1 1 2 2 1 1 1 2 2 1 1 1 > 2 > 2 1 1 1 2 2 1 1 1 2 2 1 1 1 > 2 > 2 1 1 1 2 2 1 1 1 2 2 1 1 1 > 2 > 2 1 1 1 2 4 2 2 2 4 2 1 1 1 > 2 > 2 1 1 1 2 4 2 2 2 4 2 1 1 1 > 2 > -4 -2 -2 1 1 0.002444 -0.005910 > -4 -2 -2 2 1 0.002181 -0.005484 > -4 -2 -2 3 1 0.002696 0.007591 > -4 -2 -2 4 1 -0.002651 0.006366 > -4 -2 -2 5 1 -0.000832 0.003992 > -4 -2 -2 6 1 0.002011 0.003671 > > and continues for a total of 9571 lines. In the example provided with > RECFP package, this file is completely different. > > Can you tell me where I might have made a mistake? > > Cheers, > > -- > > Timothy A. Hackett > > Research Associate I-X > > Division of Materials Science & Engineering > > Ames Laboratory, Iowa State University, Ames, IA 50011 > _______________________________________________ > 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 > Upozornění / Disclaimer <http://www.fzu.cz/e-mail-upozorneni-disclaimer> _______________________________________________ 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