[Wien] Reg; Percentage of hybridization

Dear WIen2k Users, Is it possible to calculate the amount (percentage) of hybridization of the atoms in the band structure? Specifically, as shown in these paper https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103 Thanks in advance. -- -- *Regards* VIJAY KUMAR GUDELLI

Re: [Wien] Reg; Percentage of hybridization

of hybridization? On Thu, Mar 27, 2014 at 6:03 PM, t...@theochem.tuwien.ac.at wrote: Yes, with band-character plotting. The size of a circle is proportional to the percentage of state of an atom (see Sec. 8.18 in the user's guide). On Thu, 27 Mar 2014, vijaykumar gudelli wrote: Dear WIen2k Users

[Wien] REG: c/a Optimization

at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;vijaykumar gudelli [vkgudelli at gmail.com] Gesendet: Mittwoch, 15. Februar 2012 17:07 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] REG: c/a Optimization Dear Tomas Kana, Thanks a lot for your replay. But according to your suggestion

[Wien] REG: c/a Optimization

getting the lattice constant of +4% c/a value. My question is in which output file I can find the optimized c/a value? On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana kana at seznam.cz wrote: Dear Vijaykumar Gudelli, Try to extract the values of lattice constants from your scf files: grep :LAT

[Wien] REG: c/a Optimization

Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs

[Wien] Problem in using 2Doptimization

Dear Prof. Peter Blaha and Wien2k users, I'm trying to do c/a and volume optimization for a Tetragonal system using 2Dopitimization (I am running wien2k 11.1 version). For Volume optimization and for c/a optimization I have tried with default values (-10% to 10%) and (-4% to 4%) respectively. I