[Wien] change of lattice parameters while alloying

Dear Wien2k Users I am alloying a quaternery compound: replacing Cr with Br one by one. What I see is, the pristine compound is cubic with 225 SG. When I replace Cl by Br one by one then lattice parameters deviates from cubic to different structure. like a=b, c or a,b,c. SG also changes. During in

Re: [Wien] paramagnetic or diamagnetic

Thank you very much for your answers 2017-05-08 20:19 GMT+02:00 Peter Blaha : > In an insulator/semiconductor you have only the orbital part of the > susceptibility. This can be calculated using our NMR package and such a > material will be diamagnetic. > > In metals you have in addition a spin s

Re: [Wien] could not reproduced Elastic properties for CsCl

Hello Sir Now, I am in excellent agreement to the reported data. I still have some doubts that I want to know: Could you please mention few words about the graph: Dst03_d2E . I see the d2E value for 6th order fit a

Re: [Wien] paramagnetic or diamagnetic

In an insulator/semiconductor you have only the orbital part of the susceptibility. This can be calculated using our NMR package and such a material will be diamagnetic. In metals you have in addition a spin suszeptibility, which you can trivially calculate using spin-polarized calc. and an ex

Re: [Wien] paramagnetic or diamagnetic

I am afraid that this question can not be answered and I doubt if any answer on this can be generalised to all kinds of materials. As an experimentalist my answer will be: measure the susceptibility and it will tell you what your material is. As you do not apply any magnetic field in your (non-s

Re: [Wien] DOS of slab

One small point: for a vast number of chemical properties the surface DOS is all that matters. I have often thought that being able to project properties onto some volume "better" than the RMT would be a useful addition, but never found the time or need for it. I know aim has an undocumented optio

Re: [Wien] paramagnetic or diamagnetic

Thank you very much for your answer I started a calculation in several magnetic phases (non-magnetic, ferromagnetic and antiferromagnetic) and I found that the non-magnetic phase is the most stable. so how can I know if the studied material is a paramagnetic or diamagnetic material? Thank you in a

Re: [Wien] DOS of slab

Well, the colleague 'desires to obtain the DOS of the just top monolayer'. He (or she) might dodge your "philosophical" question of what space is occupied by the topmost layer since the DOS is, after all, not a volume density but an energy density. Even if he solves all your questions and spe