Re: [Wien] Wannier

c: pluto Betreff: Re: [Wien] Wannier Dear Prof. Blaha, dear All, I would like to come back to the issue of the charge inside the sphere. Our particular case is PtTe2, but it is general. Calculation are spin-polarized with SOC, all atoms were disconnected/split (so I have Pt, Te1, and Te2 atoms to make

Re: [Wien] Wannier

__ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pluto via Wien [wien@zeus.theochem.tuwien.ac.at] Gesendet: Dienstag, 9. April 2024 16:41 An: A Mailing list for WIEN2k users Cc: pluto Betreff: Re: [Wien] Wannier Dear Prof. Blaha, dear All, I would like to come back to

Re: [Wien] Wannier

Dear Prof. Blaha, dear All, I would like to come back to the issue of the charge inside the sphere. Our particular case is PtTe2, but it is general. Calculation are spin-polarized with SOC, all atoms were disconnected/split (so I have Pt, Te1, and Te2 atoms to make sure I can check all spin

Re: [Wien] Wannier

Hi, Yes, for sure you can forget the "Blm" and most important are the "Alm". There are 2 problems: You may have some "Clm" (local orbitals), which could be dominating ! While this is probably less important for real "semicore states" as you may not use them for PES, it might be important for

Re: [Wien] Wannier

Dear Oleg, Mikhail, dear Prof. Blaha, Thank you for the quick answers! It seems that the Alm (related to the "u") coefficient might be what I need, because it refers to the "atomic-like" potential. Perhaps the Blm coefficient, related to the "u-dot", is "small" in most cases, also maybe it

Re: [Wien] Wannier

Dear Lukasz, Wannier basis is pretty similar to TB basis, but they are not fully equivalent. In Wannier basis Hamiltonian contributions from quite distant neighbors are important, they are not automatically localized on atoms, have proper symmetry, etc. I recommend to check the following

Re: [Wien] Wannier

Hi, I do not know too much about Wannerization and LCAO models. However, I'd like to mention the PES program, which is included in WIEN2k. It uses the atomic cross sections (as you mentioned), but not the wavefunctions, but the "renormalized" partial DOS. (This will omitt the interstital

Re: [Wien] Wannier

Web: http://olegrubel.mcmaster.ca > -Original Message- > From: Wien On Behalf Of pluto > via Wien > Sent: Wednesday, February 14, 2024 7:41 PM > To: A Mailing list for WIEN2k users > Cc: pluto > Subject: [Wien] Wannier > > Caution: External email. > >

[Wien] Wannier

Dear All, I am interested to project WIEN2k band structure onto atomic orbitals, but getting complex amplitudes. For example, for graphene Dirac band (formed primarily by C 2pz) I would get two k-dependent complex numbers A_C2pz(k) and B_C2pz(k), where A and B are the two inequivalent sites,

Re: [Wien] wannier functions

Thank you for kindly response. Warm Regards --- Jyoti Thakur National Post-Doctoral Fellow, Department of Physics & Astrophysics, University of Delhi New Delhi-110007, (New Delhi) INDIA *always think +ve.* On 28 February 2018 at 11:45, Jyoti Thakur wrote: >

[Wien] wannier+wien

Dear Users; For converting LAPW basis to Wannier function I need to calculate M(k,b)=u(k)|u(k,b). Where u(r) has the periodicity of the Hamiltonian and b is a vector that connect a k-point to the nearest neighbours. I guess Wien2k can calculate M(k,b) ! Is it true? Could you explain me in