Re: [Wien] Few questions about onsite hybrids and so

Dear prof. Blaha, wow, thanks a lot for such a detailed answer. This was very helpful indeed. Best regards Pavel "Hi, Here are my comments. Most of them similar to what Laurence said. > I'm trying to calculate a band structure of Tb3Ga5O12 magneto-optical > crystal (cubic Ia-3d, 80

Re: [Wien] Few questions about onsite hybrids and so

Hi, Here are my comments. Most of them similar to what Laurence said. I'm trying to calculate a band structure of Tb3Ga5O12 magneto-optical crystal (cubic Ia-3d, 80 atoms). While I consider myself quite Luckily I'm not shooting completely blind as I have some high-quality optical data where we

Re: [Wien] Few questions about onsite hybrids and so

On Mon, 2024-02-12 at 20:57 +0800, Laurence Marks wrote: > With an RMT for Tb of 2.43 the O2p will leak into the Tb sphere. I > used 2.02. You may want to use -ecut .995 or simioar rather than a > fixed energy. Will try, thanks. > If your Ga & Tb positions are fixed then I guess -so might work

Re: [Wien] Few questions about onsite hybrids and so

With an RMT for Tb of 2.43 the O2p will leak into the Tb sphere. I used 2.02. You may want to use -ecut .995 or simioar rather than a fixed energy. If your Ga & Tb positions are fixed then I guess -so might work in MSR1a, I have never tried. N.B., I meant x-ray or neutron positions, the latter

Re: [Wien] Few questions about onsite hybrids and so

Dear prof. Marks, thanks a lot for your comments, just some follow up (I was not sure whether by "you can ask me offline" you meant private email, but hopefully this can still be also interesting for the list): On Mon, 2024-02-12 at 18:56 +0800, Laurence Marks wrote: > Many comments/responses: >

Re: [Wien] Few questions about onsite hybrids and so

Many comments/responses: a) You can do both forces and volume optimization with -eece, but not with -so. b) For 4f what you did with case.in0eece is right, but check that it does not get overwritten. I had to edit an overwrite out of my runeece. c) Expect the addition of -so to change things quite

[Wien] Few questions about onsite hybrids and so

Dear Wien2k mailing list, I'm trying to calculate a band structure of Tb3Ga5O12 magneto-optical crystal (cubic Ia-3d, 80 atoms). While I consider myself quite experienced Wien2k user, I've always managed to stay away from f block elements, so my experience here is none. So besides the few