Hi, Haibo, Thanks very much!
Could you give me some examples you did successfully? On Wed, Sep 15, 2010 at 8:04 AM, Haibo Guo <[email protected]> wrote: > Hi, Bin, > > This subroutine is called by other subroutines for basis generation, > and there is not an independent executable file. I guess you may mean > the compiled obj file, but the compilation is compiler- or > system-dependent. If you can see the output message of LDAUprojgen in > the example of Fe, your compilation of ldauproj_gen.f90 should be > fine. > > I haven't tested ldau parameters for Ni. You may already have this > reference: S L Dudarev et al, Electron-energy-loss spectra and the > structural stability of nickel oxide: an LSDU+U study, PRB 57, 1505 > (1998). > > Cheers, > Haibo > > On Tue, Sep 14, 2010 at 5:40 PM, Bin Shao <[email protected]> wrote: > > Hi, Haibo, > > > > Could you give a list of the files about ldauproj_gen in your Src fold? > or > > is there a execute file naming ldauproj_gen? I am afraid some wrong > happens > > in my compiling process. > > > > 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] > > > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: [email protected]
