Sorry, somehow I did not get the error again. I must have done something stupid before. I am using intel compiler version 2016.1.150.
However, there is something serious thing I am encountering. When I do wannier90 calculation after finding case.mmn, case.amn and case.eig (up and down spins are added using w2waddsp), it gives me negative spread for Omega I e.g: Spreads (Ang^2) Omega I = -2549.235637370 ================ Omega D = 1558.555122007 Omega OD = 3178.612948567 Final Spread (Ang^2) Omega Total = 2187.932433204 But we know that the spread has to be positive because it is expectation value of (r- <r>)^2 . I found similar post here: http://mailman.qe-forge.org/pipermail/wannier/2008-September/000199.html Since Omega I is only calculated from the case.mmn file, I suspect that there is some problem in doing so. I am attaching input file. You are welcome to try this. On Mon, Jul 4, 2016 at 11:38 AM, Elias Assmann <elias.assm...@gmail.com> wrote: > Dear Niraj, > > On 07/02/2016 02:57 AM, Niraj Aryal wrote: > > Thank you Elias. The newer version of w2w ran without giving any > > errors for test case. I will do more tests and let you know. > > Good to hear, and thank you for reporting the compilation error. > > > For this, I used the executables from the old SRC_trig directory and > > they work fine with the new w2w executable. > > This should pose no problems, except that there have been some > bugfixes in write_win_backend. > > > write_win_backend.f(292): error #6460: This is not a field name that > > is defined in the encompassing structure. > > L. 292 is the empty line after > > do i=1,inwf%Nproj > print fmt_centers, centers(i) > end do > > I can only assume that the error refers to inwf%Nproj. This is a bit > odd because this and other fields of the same structure are used > throughout that file. Are there any other errors? What compiler and > version are you using? > > Also, can you make sure that write_inwf_backend.f is compiled against > the new util_w2w.F? For instance, compile it in the wien2wannier > source directory rather than the Wien2k one (“cd > wien2wannier/SRC_trig; make write_win_backend”). > > > Elias > > -- > Elias Assmann > Institute of Theoretical and Computational Physics > TU Graz <https://itp.tugraz.at/> > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://firstname.lastname@example.org/index.html > > -- With regards Niraj Aryal Grad. Student Florida State University Tallahassee, Florida-32304
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