Re: [Wien] O2 in triplet state?

I do not find much sense in the data you sent ??? When you want to calculate the O2 binding energies, the RMTs and RKmax values of O and O2 need to be IDENTICAL. And yes, break a bit the symmetry (use slightly different a,b,c) to get the lowest energy for atoms according to Hunds rule.

Re: [Wien] AFM calculations

Because for cohesive energies you need the ground state energies of the atoms/molecules involved. And the ground state of O2 has 2 unpaired electrons, i.e. it requeres a spin polarized calculation. Test it yourself: Do a spin and non-spinpolarized calculationfor O2 (in 2 directories) with

Re: [Wien] AFM calculations

Dear Prof. Peter, Thanks a lot for the explanation. I have another question in this regard. Please why do we have to do spin-polarized calculation for O2 (or for non-closed shell elements) as mentioned in the FAQ page under  Calculations of cohesive or formation energies? Thanks very much for

Re: [Wien] O2 in triplet state?

Dear Sir, I am thankful for the confirmation of the state of O2 molecule. I am tried to reproduce some results for oxygen deficient system but I see from my data that my system is not stable. I started from the given lattice parameters, exact functionals,(GGA, as suggested in the paper) rmt

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

Remove the RLOs from As. There are no semicore As-p states. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: