Remove the RLOs from As. There are no semicore As-p states.
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +4
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 k-
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 y
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 ot
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.
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Thanks Sir for the detailed reply,
Let me do a set of calculation according to your suggestions.
Get back to you soon with results.
Regards
Chin S.
On Tuesday, 24 April, 2018, 11:22:55 AM IST, Peter Blaha
wrote:
I do not find much sense in the data you sent ???
When you want to cal
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