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] >
