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_html/Si.psf > > is this bad?? > > I'm using the 3.0b2 version of siesta, not the trunk. May this cause the > issue? > > Best, > Roberto >
