Re: [Wien] Slab symmetry with SOC

Lets start "systematic". There's nothing simpler than creating a (001) surface: Forget spin-orbit at the moment, just create a slab. Take a unit cell of bcc-Fe and x supercell with 1x1x7, add vacuum in z (eg. 30 bohr, your 15 bohr are a little too small) and "repeat atom at z

Re: [Wien] Calculate DOS after bandstructure

Dear Samant, Just using more words to explain what Oliver wrote, you have to run kgen again (and lapw1, lapw2 ...), because the k-points used to plot bandstructure are not the tetrahedral mesh required by DOS calculations. All the best, Luis 2013/12/13 Oliver Albertini

Re: [Wien] Calculate DOS after bandstructure

Hi, kgen gives a list of k points on a tetrahedral mesh. lapw1 generates the case.vector files. Sincerely, Oliver Albertini On Fri, Dec 13, 2013 at 5:02 AM, saurabh samant wrote: > Dear WIEN2k authors & users, > > Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is > given that

Re: [Wien] Slab symmetry with SOC

Do you like to have the spin with opposite directions on both sides of your slab ? A horizontal mirror plane will not change the spin, but vertical mirror planes change its sign. You should look to a formal book on symmetry to know what is going on, don't use handwaving arguments. The symmetry

Re: [Wien] Slab symmetry with SOC

Dear Gerhard, Thank you for your comment. I have a feeling, that my system has an inversion symmetry from the point of view of the electronic structure. If you think of surface electronic structure and surface Brillouin zone, then the surface electronic structures on both sides of the slab must b

Re: [Wien] Slab symmetry with SOC

SO has no inversion symmetry Think about the spin when you apply an inversion. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." =

Re: [Wien] Slab symmetry with SOC

Dear Prof. Blaha, dear Wien2k users, I attach the most symmetric slab which I was able to produce. I try with 15 atoms in order to save time with testing, later I am planning to do a larger slab. You could see that now the surface normal is <100>, I started with <001>, but sgroup swapped axes -- b

Re: [Wien] hf calculations

Hi, For hf calculations the scratch directory needs to be the same as the working directory. You have to set your SCRATCH as ./ We will change that in the next release of WIEN2k such that hf works also with another directory for scratch. F. Tran On Fri, 13 Dec 2013, Sebastien Petit wrote: De

[Wien] Calculate DOS after bandstructure

Dear WIEN2k authors & users, Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is given that we have to "recalculate case.vector file using tetrahedral k-mesh" to calculate DOS after bandstructure. Hence, it is requested to explain how to do the above step. Thanking you, Yours since

[Wien] hf calculations

Dear, I try to use Wien2k + hybrid calculation on a very simple compound MgO (obviously, this is a test). The version of wien2k is : WIEN2k_13.1 (Release 17/6/2013). i) The DFT calculation seems ok. My batch is /#!/bin/bash// // init_lapw -vxc 13 -ecut -6.0 -numk 1000 -b// // run_lapw -ec 0.

Re: [Wien] Slab symmetry with SOC

For a spin-polarized case you should use init_so and the program symmetso. Symmetso should give you the proper symmetries and one should use the struct file produced by symmetso. There should be a classification of each of the symmetry operations of the non-so case according to A, B or none.

[Wien] Slab symmetry with SOC

Dear WIEN2k experts, Unfortunately nobody has commented on my email below. I believe that in my 15-atom Fe(001) slab, with magnetization along 100 and SOC included, there will be a mirror 100 plane (space group 6). However, I have a feeling that there are more symmetries. For example I have a fee