Re: [Pw_forum] Tuning Spin Orbit Coupling parameter

Dear Niraj Usually it can be realized by fitting a tight binding model from a scarlar relativestic band structure and add the SOC in the TB model to recalculate the band structure. Detail of the later step can be found in the 'elementary electronic structure' by Harrison. But this method is

[Pw_forum] Tuning Spin Orbit Coupling parameter

Dear QE experts, I am curious to study how the material properties vary as a function of spin orbit coupling (SOC) strength. The motivation behind this is many e.g. I want to see numerically how the strength of SOC changes the band topology in topological insulators like Bi2Se3 or the possible

Re: [Pw_forum] Re^2: Band structure projected on atomic orbitals

Dear KM Mohsin, Could this be the kind of analysis obtained with the keyword 'kresolveddos' in 'projwfc.x'? At least this is what I understood in the Figure that you cited (I once implemented this kind of option in another code and obtained plots like this). Greetings from Sunny

[Pw_forum] Re^2: Band structure projected on atomic orbitals

Dr. Nicola and Abu Raihan, Thank you very much for your suggestions. For others summarizing, I will try QE+wannier90 to get "Oribtal projected band structure". Thanks again. Date: Fri, 20 Jan 2017 19:24:55 -0800 From: Mohammad Abu Raihan Miah Subject: Re: [Pw_forum] Band

Re: [Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

Dear Prem, Please do not forget to write your affiliation. > Dear All, > I am a new user of QE and interested to calculate the optical absorption > spectra in atomic level using > TDDFT code. I have checked the ecut & > ecutfock convergence and also relaxed the structure. I can understand

[Pw_forum] Calculation for determining Band Inversion due to Spin Orbit Coupling (edited)

Hi All, I 'm working on band structure of Stanene - with and without Spin Orbit Coupling (SOC). I have been able to replicated the reported results, but I 'm not getting how should I detect the band inversion due to SOC. I have performed K resolved DOS, for the same. But I 'm not able to

[Pw_forum] Calculation for determining Band Inversion due to Spin Orbit Coupling.

Hi All, I 'm working on band structure of stanene - with and with spin orbit coupling (SOC). I have been able to replicate the results but I 'm not getting how should I detect the band inversion due to SOC. I have performed the k resolved DOS for the same, but I am not to determine any