[Wien] Promoting Ge 3s shell to valence

Dear all, I am trying to do a calculation on a Ge compound where I would like to promote the core 3s states of Ge (configuration [Ar] 3s2 3p2) to semicore and hence be included in the valence states. I am hoping this will have some convergence problems I had in the scf cycles. However, I am

Re: [Wien] “Empty” states are populated during SCF

Yup, this can happen. A few ideas: a) Turn off MSR1a for a bit and converge somewhat the density. It can be dangerous to run MSR1a when :DIS is large (e.g. 2.0). Don't overconverge, e.g. just bring it down to something like -cc 0.1. b) Add an f-state in case.in1 high above E_F, e.g. at 1.5 to

Re: [Wien] Promoting Ge 3s shell to valence

First of all it is clear that when you specify-12.0 as separation energy, the Ge 3s states at -12.3 will not be included as valence. You would need to specify -12.4 However, as far as I remember, there is a "sanity" check for this input and "unreasonable" values (very low ones) will not

Re: [Wien] Promoting Ge 3s shell to valence

It is not clear why you like to deal with core electrons (3s, 3p) as valence states ? by the way, isn't it [Ar] 4s2 4p2 and you suggest something like [Ne] 3s2 3p6 3d10 4s2 4p2 Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest

[Wien] “Empty” states are populated during SCF

Hi List, I have a big calculation running with MSR1a (one of those oxide surfaces I asked about earlier). After a while, it stopped due to touching spheres, so I used clminter with `setrmt -r 3' and restarted. After 130 more iterations, the calculation stops with a QTL-B error QTL-B VALUE