Dear lukuilin, I'm surely less familiar than you with siesta bases (I usually don't specify any basis parameter). Such a sensitivity to the basis definition is getting me scared. Do you know if is there any procedure assuring that the basis is good? I'm mostly working with silicon and oxygen.
Best, Roberto On gio 28 ott 2010, kuilin lu wrote: > Dear Roberto, > > I rechecked the your output, finding your problem is caused by > PAO.EnergyShift. I could reproduce your output when I set > PAO.EnergyShift 0.02 Ry > > I used "PAO.EnergyShift 150 meV" to get all things passed. > > and Why? > right now I only could say "PAO.EnergyShift 0.02 Ry" and > split_norm = 0.07500 for the third zeta is not suitable for TZDP > basis set when one use all of the following three psf > > http://www.icmab.es/siesta/siesta_uam/siesta/Pseudos_LDA_Abinit/Si_html > /Si.psf Examples\Vps\Si.psf (in siesta-trunk-339) > Tests\Pseudos\Si.psf (in siesta-trunk-339) > For me, basis set tuning is a delicate job, I'm still not very > familiar with it. > > Best Wishes, > lukuilin > > P.S. > my result: > TZDP and > http://www.icmab.es/siesta/siesta_uam/siesta/Pseudos_LDA_Abinit/Si_html > /Si.psf !--- PAO.EnergyShift 150 meV --- > version report note > siesta-trunk-339 passed cygwin 1.7.5-1 + g95 > 0.92 serial compiling > siesta-3.0-b passed cygwin 1.7.5-1 + > g95 0.92 serial compiling > siesta-3.0-rc2 passed cygwin 1.7.5-1 + > g95 0.92 serial compiling > > !--- PAO.EnergyShift 0.02 Ry --- > version report note > siesta-trunk-339 failed cygwin 1.7.5-1 + g95 > 0.92 serial compiling > siesta-3.0-b failed cygwin 1.7.5-1 + > g95 0.92 serial compiling > siesta-3.0-rc2 failed cygwin 1.7.5-1 + > g95 0.92 serial compiling > > On Thu, Oct 28, 2010 at 3:32 PM, Roberto Guerra <[email protected]> wrote: > > On gio 28 ott 2010, kuilin lu wrote: > >> Dear Roberto, > >> > >> " WARNING: Minimum split_norm parameter: 0.07713. Will not be able to > >> generate orbital with split_norm = 0.07500 > >> > >> See manual for new split options" > >> > >> --> may I ask which Si.psf are you using?. Both Tests\Pseudos\Si.psf > >> and Examples\Vps\Si.psf should work. I could alway get it running, > >> should should see something like below when using TZDP. > >> > >> "Number of atoms, orbitals, and projectors: 2 44 32" > >> > >> the above line was reproduce with the version siesta-trunk-339 with > >> Si example under TZDP. > > > > Dear lukuilin, > > > > I'm using the Si.psf taken from the siesta website: > > > > http://www.icmab.es/siesta/siesta_uam/siesta/Pseudos_LDA_Abinit/Si_htm > > l/Si.psf > > > > is this bad?? > > > > I'm using the 3.0b2 version of siesta, not the trunk. May this cause > > the issue? > > > > Best, > > Roberto
