On 10/27/2015 04:29 PM, Yue-Wen Fang wrote: > I found a lecture note written by you where an example of GaAs was > presented.
Those are actually Oleg Rubel's notes from a Wien2k workshop. > Final State > WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) > 1.92014359 > WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) > 5.87323243 > WF centre and spread 3 ( 0.000000, 0.000000, 0.000000 ) > 5.87323243 > WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) > 5.87323205 > * WF centre and spread 5 ( -1.413301, 1.413301, -1.413301 ) > 1.62562519* > * WF centre and spread 6 ( -1.413299, 1.413300, -1.413300 ) > 3.82132703* > * WF centre and spread 7 ( -1.413300, 1.413299, -1.413300 ) > 3.82132703* > * WF centre and spread 8 ( -1.413300, 1.413300, -1.413299 ) > 3.82132668* > > In your lecture notes, it shows that WF’s 1-4 are all positioned at the > origin (atom 1), WF’s 5-8 are centred at the 2nd atom. For me, WF's 5-8 > are out of the primitive cell of GaAs model. Is it reasonable? What > physic is indicated by the change of WF centre? This is probably okay due to periodic repetition of the unit cell. Wannier90 can be a bit unpredictable in that regard. -- Elias Assmann Institute of Theoretical and Computational Physics TU Graz ⟨https://itp.tugraz.at/⟩
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