Re: [Wien] mBJ for FeO

Hello all, I tried to calculate the electronic structure of FeO using mBJ. 1. I took the cubic FeO structure, made a 2x2x2 primitive supercell, relabeled the Fe sites "1" and "2" to get the appropriate AFM ordering, ran sgroup, and obtained a rhombohedral cell with 2 Fe sites and 1 O site.

Re: [Wien] Issue with different convergence results and QTL-B warnings

- The execution is always the same. I used the -in1new switch on a copy of the case directory to determine the correct energy parameters. For the proper calculations I manually changed the energy parameters in case.in1c - All the in-files are the same (except for the carbon part). So are the

Re: [Wien] Correct band gap value

It looks same (in shape). I selected lattice type F and applied strain. Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept the volume constant for every value of strain. On Thu, Dec 10, 2015 at 11:29 AM, Fecher, Gerhard wrote: > Did you check how the

Re: [Wien] Correct band gap value

Did you check how the Brillouin zone looks like in the tetragonal case after you applied the strain ? Is your k-path that you used for the xmgrace plot the one that you like to have to find the correct gap ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the

Re: [Wien] Correct band gap value

Here is the structure with 2% tensile strain. SILICON F LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 10.511739 10.204090 10.204090 90.00 90.00 90.00 ATOM -1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT=-2 -1: X=0.8750 Y=0.8750

Re: [Wien] Issue with different convergence results and QTL-B warnings

09.12.2015 20:57, Michał Wojciechowski wrote: Currently I’m performing calculations for a chromium magnetic wheel - Cr_8F_8(O_2CH)_16. J = (E_FM - E_AFM)/36. Approach 1. I start with PBE functional from a command line with: runsp_lapw -i 50 -ec 0.1 -cc 0.001 The calculations converge

Re: [Wien] Correct band gap value

Manually means I opened the band structure in xmgrace then simply clicked on the CBM and the went to the text editor to read the exact lowest value. I am simply using Silicon (with 2% strain) and the plot is along W L G X W. On Thu, Dec 10, 2015 at 10:35 AM, wrote: >

[Wien] msr1a: charged or uncharged supercell?

Dear Wien2k users, I'm working in a charged supercell and I want to obtain its optical properties. Should I minimize internal parameters before or after charging the material? Thanks, Yocefu H. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] msr1a: charged or uncharged supercell?

You minimize for the ground state (initial state), and then would invoke the Born–Oppenheimer approximation On Thu, Dec 10, 2015 at 2:30 PM, Yocefu Hattori wrote: > Dear Wien2k users, > > I'm working in a charged supercell and I want to obtain its optical > properties.

[Wien] Stress values

Dear All Can we find stress value in wien2k? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Stress values

Please read and understand the literature on elastic constants and their calculation by ab-initio calculations afterwards you may try the programs found in the "Unsupported software goodies" section of Wien2k, or the ones that come with Wien2k Ciao Gerhard DEEP THOUGHT in D. Adams;

Re: [Wien] Correct band gap value

It seems your knowledge on -- just to name a few -- crystal structures, real space, Brillouin zone, symmetry, space groups, and other basics is not that high. Those things, however, you need to know to understand what you are doing in the calculations. F means you have a face centered cell but

Re: [Wien] Issue with different convergence results and QTL-B warnings

a) Interesting choice of RMTs, but probably not optimal. You should use setrmt as basis for your choice. It would reduce RMT(H) (0.6) and increase R(C) a bit, but still make Oxygen 15% larger than C. In particular the F-spheres are much too small at present. I'd use 2.0/1.6 or 1.9/1.7 for Cr