[Wien] inversion symmetry in the slab

> From: "Peter Blaha" >> To: "A Mailing list for WIEN2k users" >> Sent: Friday, October 03, 2008 3:52 PM >> Subject: Re: [Wien] inversion symmetry in the slab >> >> >>> Why would you like to do that ? >>> >>> All the re

[Wien] inversion symmetry in the slab

Dear Peter Blaha, I expect to find the spin-splitting due to spin-orbit interaction (Rashba effect). Oleg. - Original Message - From: "Peter Blaha" To: "A Mailing list for WIEN2k users" Sent: Friday, October 03, 2008 3:52 PM Subject: Re: [Wien] inversion symmetry

[Wien] inversion symmetry in the slab

From: "Peter Blaha" > To: "A Mailing list for WIEN2k users" > Sent: Friday, October 03, 2008 3:52 PM > Subject: Re: [Wien] inversion symmetry in the slab > > >> Why would you like to do that ? >> >> All the results should be identical. >&

[Wien] inversion symmetry in the slab

Dear Wien2k users, I am calculating a 7-layer slab of W(110). What is the best way to remove the inversion symmetry from my structure? Thank you, Oleg Artamonov

[Wien] inversion symmetry in the slab

Why would you like to do that ? All the results should be identical. Oleg Artamonov schrieb: > Dear Wien2k users, > > I am calculating a 7-layer slab of W(110). What is the best way to remove > the inversion symmetry from my structure? > > Thank you, > Oleg Artamonov > >

[Wien] inversion symmetry in the slab

Hi Oleg, I would move an atom at one of your surfaces in direction perpendicular to the surface (I guess you need inversion asymmetry perpendicular to the surface). Generate symmetries and input density (init_lapw) and before starting the SCF calculations move the corresponding atom back to its or