Re: [Wien] O2 in triplet state?

Your struct file shows orthorhombic a,b,c, but also 48 symmetry operations. This is wrong. When changing the struct file by hand (symmetry) it is important to set also the number of symmetry operations to 0. Only then init_lapw will then generate a proper struct file with the correct

Re: [Wien] O2 in triplet state?

Dear Peter Sir, I followed your advice and tried to run O_atom in the orthorhombic large box (27, 28, 29 Bohr) with the same rmt 1.1  that I used for O2_mol with GGA and TETRA. In addition to the queries mentioned at the end of this email, I am mentioning main concern about what I did

Re: [Wien] O2 in triplet state?

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

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] 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] O2 in triplet state?

This is the configuration for a spin-polarized O atom. And yes, this starting configuration will lead to the triplet state of O2 (when you perform spin-polarized calculations.) Am 22.04.2018 um 08:16 schrieb chin Sabsu: Dear Users, Could you please advice me whether below *.inst form O2 in

[Wien] O2 in triplet state?

Dear Users, Could you please advice me whether below *.inst form O2 in triplet state? three e- in dn and one e- in up state? O He 3  2,-1,1.0  N 2,-1,1.0  N 2, 1,1.0  N 2, 1,1.0  N 2,-2,2.0  N 2,-2,0.0  N END of input (instgen_lapw) Thanks and best regards, Chin S.