Re: [Wien] creating a supercell

Dear Prof. L. Marks Thank you again. I will go through this. Daya On Friday, October 19, 2018 2:53 PM, Laurence Marks wrote: I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it is not so easy! On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda wrote: Dear

Re: [Wien] creating a supercell

I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it is not so easy! On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda wrote: > Dear Prof. L. Marks > > Thank you very much for quick response. > > This is a (semiconductor) oxide. Can you please let me know the correct

Re: [Wien] creating a supercell

Dear Prof. L. Marks Thank you very much for quick response. This is a (semiconductor) oxide. Can you please let me know the correct way I have to follow to create this structure with vaccuum,? any code, etc.? My target is calculating the "work function". Thank you in advance Daya On

Re: [Wien] creating a supercell

Is this a metal, single element compound or an oxide (insulator)? If it is a compound probably none of the methods is right. Otherwise all are equally right or wrong. (30 bohr seems to be anomalously large.) On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda wrote: > Dear developers and users >

[Wien] creating a supercell

Dear developers and users I need to generate a supercell for a CYZ structure for workfunction calculation with WIEN2k 18.2.However "supercell" program in Wien2k does not support this group. Hence I found two other methods to create the supercell. one method is VESTA. My structure has a=4.12 ,b=

[Wien] Postdoctoral position (with some DFT)

A postdoctoral position is available to work in the general area of atomic and nanoscale corrosion, see for instance the recent paper https://doi.org/10.1103/PhysRevLett.121.145701 . A strong technical background in transmission electron microscopy is essential; additional expertise in DFT, APT,

Re: [Wien] Possible technical error in telnes

I agree with your comments about 2)-3). What I noticed is that telnes3 has as the energy origin the difference in energy between the core state (calculated internally by a clone of lcore using case.inc for occupancies) and the Fermi energy. This number is not output anywhere within telnes3.

Re: [Wien] Possible technical error in telnes

I'm not running elnes very often, and I also do not really understand your problem/ or what is not honored. As far as I understand: In the input you enter an energy range from zero (=EF) to something. This means all spectra (of different O-atoms) start at zero and possible shifts should be

[Wien] Possible technical error in telnes

>From what I can see, it appears that telnes3 is ignoring the absolute energy range that the user inputs. In a case I just ran to look at an O K edge it did not matter whether I used 500-530 as the energy range or 520-550, in both cases the EELS zero was the same and the spectra looked identical.

[Wien] OpenMP parallelization in lapw0

Dear Wien2k mailing list, there is some ongoing work to use OpenMP in lapw0 to provide another level of parallelization in addition to the MPI (which parallelizes over atoms). The current version should be almost production ready and was already tested with some standard stuff (LDA,PBE,sp,etc.)