Re: [Wien] Are lstart energies safe for ions?

Thanks, I meant 4f8, 4d8. Silly error, I missed E_NUC & E_COUL, I was just looking at the orbital energies (silly error). On Thu, Oct 26, 2017 at 12:52 AM, Peter Blaha wrote: > I don't know how you ran Dy4+ with 4f7 ?? > > Dy has 12 valence electrons. Dy4+ has 8 electrons. > > So one can run for

Re: [Wien] Are lstart energies safe for ions?

I don't know how you ran Dy4+ with 4f7 ?? Dy has 12 valence electrons. Dy4+ has 8 electrons. So one can run for example 4f7(all up) 6s1 or 5d7 6s1 My energies are: -24328.880545-24301.594450 So, as expected, the 4f7 configuration is much better. Am 25.10.2017 um 22:49 schrieb

[Wien] Are lstart energies safe for ions?

To cross-check something else, I just ran Dy4+ with two alternative spin configurations, 4f7 and 5d7. The result confirms something else, but the difference in energy is massive with 5d7 lower by about 300 Ryd. Comparable results with PBE, PBEsol, LDA. Hacking lstart to increase RMAX0=25, NPT=1281,

Re: [Wien] Querry in a resultant structure

Hello again Here is the 3 different AFM configurations https://ibb.co/mqySFm Here are the 4 independent Ni atoms https://ibb.co/nt2nFm Now the big problem lies in if is it possible tp get a monoclinic structure (space group #11) with orthorhombic lattice parameters as we know that the rhomb

Re: [Wien] Querry in a resultant structure

It is a valid procedure to generate a unit cell that supports placing antiparallel spins on the two Ni sublattices containing Ni1 and Ni2 atoms. I cannot tell you wether the new structure is 'true' or not. Concerning the crystal structure you simply should check youerself with xcrysden (or so

[Wien] Optimizing monoclinic lattice

Dear Wien2k users and developers,, 1- For optimizing the geometry of a monoclinic lattice we use option 7 (4D). My question: will it going to change the volume or only varying a,b,c and beta at constant volume?. 2- If varying a,b,c and beta at constant volume, then any new generated structu