Hi, Haibo, I recheck the output file of the Fe example and note the section of LDAUprojgen. Since the program do not give any message, error or warning, about this subroutine, and I am not familiar with the fortran language, it's impossible for me to debug this.
Would you like to give me some input files except Fe? On Tue, Sep 14, 2010 at 2:37 PM, Haibo Guo <[email protected]> wrote: > 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] > > > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: [email protected]
