I'm curious that your basis output is so diffenent with mine.because I tried using DZP many times but the result has no difference.And I have tried the same format with TZP,disappointedly it did not work.So I have to write in manual.But you can try in your case, maybe there is something different with our pseudopotential file(I just download from the website.) happy to discuss with you !
2011/7/2 Hongyi Zhao <[email protected]> > On 07/02/2011 03:28 PM, Robin H wrote: > >> This is only the TZP basis set,the rc is found by the former running >> with DZP basis.In the *.out there is information about the basis.You can >> check the output file. >> > > Thanks a lot for your kindly explanations. But I still have some more > issues: > > 1- Why don't you write the basis set with a more concise forms like this > in fdf file: > > --------- > %block PAO.BasisSizes > C TZP > H TZP > %endblock PAO.BasisSizes > ---------- > > 2- From your above description, it seems you construct the TZP basis set > based on the previous running with DZP basis. But I still not so clear on > this construction process. Say, in my case, I use graphene as my system. > The basis set relative information are as follows in the graphene.fdf file: > > ---------- > PAO.BasisType split > PAO.EnergyShift 0.001 Ry > PAO.SplitNorm 0.15 > %block PAO.BasisSizes > C DZP > %endblock PAO.BasisSizes > ---------- > > Then, in the graphene.output file, I can find the following things: > > ================ > prinput: Basis input ------------------------------** > ---------------------------- > > PAO.BasisType split > > %block ChemicalSpeciesLabel > 1 6 C # Species index, atomic number, species > label > %endblock ChemicalSpeciesLabel > > %block PAO.Basis # Define Basis set > C 2 # Species label, number of > l-shells > n=2 0 2 # n, l, Nzeta > 5.659 3.475 > 1.000 1.000 > n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol > 7.266 3.746 > > 1.000 1.000 > %endblock PAO.Basis > > prinput: ------------------------------**------------------------------** > ---------- > ================ > > So, if I want to construct a TZP basis block, what should it like for my > case? > > Regards. > > >> 2011/7/2 Hongyi Zhao <[email protected] <mailto:[email protected] >> >**> >> >> >> On 07/01/2011 03:02 PM, Robin H wrote: >> >> %block PAO.Basis >> C 2 >> n=2 0 3 >> 4.088 3.347 3.002 >> 1.000 1.000 1.000 >> n=2 1 3 P 1 >> 4.870 3.347 3.002 >> 1.000 1.000 1.000 >> H 1 >> n=1 0 3 P 1 >> 4.593 3.713 3.002 >> 1.000 1.000 1.000 >> %endblock PAO.Basis >> >> >> Could you please give me some hints on the above block? How you >> obtain the corresponding values for them? >> >> Regards >> >> -- >> Hongyi Zhao <[email protected] <mailto:[email protected]>**> >> >> Institute of Semiconductors, Chinese Academy of Sciences >> GnuPG DSA: 0xD108493 >> >> >> > > -- > Hongyi Zhao <[email protected]> > Institute of Semiconductors, Chinese Academy of Sciences > GnuPG DSA: 0xD108493 >
