[Wien] EELs spectra

Hi I have calculated the energy loss spectra of my compound( afte x kram) . Now , how I can campare my EELs spectra with the available experimental one ?? Whatis the common between the two spectrum ? Can someone explain to me . Thanks in advance .

[Wien] Linear constraint and MSR1a

Dear Prof. Marks and Wien2k community, Is it possible to use linear constraints for the atomic positions with MSR1a ? All the best, Luis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Regarding bandstructure

Resp. all I am facing one problem in calculating the band structure. I am using the wien2k code for my calculations, so when i calculated the band-structure it shows the direct band gap nature but the previously calculation where they use the Quantum-ESPRESSO code shows indirect band gap nature. I

[Wien] Convergence and optical properties

Dear Users Suppose I got a perfect convergence (for bulk) with some k-mesh say 30*30*30 and computed optical properties with k-mesh 90*90*90. Again I got a perfect convergence (for supercell 1*1*6) with k-mesh say 20*20*10 (rather than 30*30*6, just for time saving and luckily convergence is

Re: [Wien] Regarding bandstructure

use XCrysden to create your own path in k-space for the bandstructure plot go to the Bilbao crystallographic server to see the Brillouin zone for your space group follow the steps suggested by W2WEB Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem,

Re: [Wien] Linear constraint and MSR1a

Thank you ! Luis 2015-10-14 16:20 GMT-03:00 Laurence Marks : > If you mean fix atom(s), yes. General linear constraints, no. There is > some code to do this with PORT, never used it (& I am on travel). > > --- > Professor Laurence Marks > Department of

[Wien] Fwd: Convergence and optical properties

-- Forwarded message -- From: Muhammad Sajjad Date: Wed, Oct 14, 2015 at 12:05 PM Subject: Convergence and optical properties To: wien Dear Users Suppose I got a perfect convergence (for bulk) with some k-mesh say 30*30*30

Re: [Wien] Linear constraint and MSR1a

If you mean fix atom(s), yes. General linear constraints, no. There is some code to do this with PORT, never used it (& I am on travel). --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D

[Wien] berryPI

Dear all, I am wondering whether I am allowed to use BerryPI code for the calculations done by hybrid functional(specially B3LYP and B3PW91) or not and if it is going to what the suitable switch is! Would you please help me?! Best regards, ___ Wien

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

Dear Prof Laurence Marks, Elias Assmann and Prof Víctor Luaña Cabal, Thank you very much for your responses. I Have carefully thought about your suggestions. I completely agree with the fact that the integration of the charge density is, and should be dependent on the density of