Hi, Bin, It seems that the subroutine ldauproj_gen (in Src/ldauproj_gen.f90) did not run well. If the subroutine runs to end, the output should have some messages like the following.
... LDAUprojgen begin LDAUprojs with angular momentum L= 2 LDAUproj generation method 2 LDAUproj corresponding to state 3d radial_log schro: updating the rc to: 19.9234748429000 LDAUproj is an extended PAO orbital cut off with a Fermi function 1/[1+exp(r-rc)/w] with rc= 2.300000 w = 0.150000 LDAUproj cutoff radious 2.979846 LDAUprojgen end ... You may want to do some debug to see what's going wrong with the execution of this subroutine if you have time. I am not sure whether it helps resolve the problem if you specify the cutoff radii explicitly (not using 0.0 to let the program choose default ones), but here are my inputs for Fe. Hope this working example helps. LDAU.ProjectorGenerationMethod 2 LDAU.CutoffNorm 0.9 %block LDAU.proj Fe 1 n=3 2 E 50.0 2.5 5.5 1.0 2.3 0.15 1.0 %endblock LDAU.proj LDAU.FirstIteration false LDAU.ThresholdTol 1.0E-2 LDAU.PopTol 1.0E-3 LDAU.PotentialShift false Cheers, Haibo On Tue, Sep 14, 2010 at 1:10 PM, Bin Shao <[email protected]> wrote: > Hi, Haibo, > > Thank you very much for your reply! > > The attachment is my input and output files with the effective U = 1.95 eV. > And you'll find the Eldau is zero. > > On Tue, Sep 14, 2010 at 10:44 AM, Haibo Guo <[email protected]> wrote: >> >> Hi, Bin, >> >> The input file seems fine to me. You have switched on both LDAU and >> spin polarization. My calculations with LDAU have a non-zero Eldau. >> Can you show us your output file? >> >> cheers, >> Haibo >> >> >> On Mon, Sep 13, 2010 at 6:49 PM, Bin Shao <[email protected]> wrote: >> > Dear, Haibo, >> > >> > Thank you for your reply. >> > >> > Actually, there is no error or warning messages in my computation. But I >> > note that the job can be finished in serial mode, maybe the Fe system is >> > too >> > small, some error happens in the process of allocating the memory. >> > >> > Indeed, I want to using the LDA+U in NiO systems, the attachment is my >> > input >> > file. The job can run successfully, but the result shows no difference >> > between the system plus U and without U. Moreover, the Eldau is 0 in the >> > output file. >> > >> > Could you give me some suggestion about my computation setting, >> > especially, >> > about the LDAU. Thank you in advance! >> > >> > Best, >> > >> > On Mon, Sep 13, 2010 at 1:03 PM, Haibo Guo <[email protected]> wrote: >> >> >> >> Hi, Bin Shao, >> >> >> >> There seem to be no error or warning messages shown in your email. >> >> After a quick scan to your input file, I found the settings of basis >> >> vectors may need your attention. >> >> >> >> > %block LatticeVectors >> >> > 0.50000 0.500000 0.500000 >> >> > 0.50000 -0.500000 0.500000 >> >> > 0.50000 0.500000 -0.500000 >> >> > %endblock LatticeVectors >> >> >> >> But this may not be relevant to the unexpected stop of SIESTA. >> >> >> >> Cheers, >> >> Haibo >> > >> > >> > >> > -- >> > Bin Shao, Ph.D. Candidate >> > College of Information Technical Science, Nankai University >> > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> > Email: [email protected] >> > > > > > -- > Bin Shao, Ph.D. Candidate > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: [email protected] >
