[Pw_forum] about superposition of atomic rho and atomic wfc's

[Stefano Baroni]

On Sep 28, 2008, at 7:45 PM, Reza Ebraahimi wrote:

> Hi
> I am new with pwscf, so sorry if my question seems basic to you!
> i have noticed that the code calculates the superpositon of charge  
> density and wfc's from atomic configurations by two subroutines:  
> "atomic_rho.f90" and "atomic_wfc.f90". Could anyone refer me to a  
> text or something to know exactly what happens in these two( i mean  
> mathematically)?
> And i thought that we need the superposition of charge density from  
> atomic configuration to build up the KS Hamiltonian( with the  
> knowledge of n(r) ) and obtain the solid wfc's by diagonalizing it  
> at the first iteration. Why do we need the superposition of wfc's  
> from atomic configuration?

as a first guess for iterative diagonalization of the KS Hamiltonian

> Thank You

you are most welcome - you would be even more so if you were to use  
the courtesy commonly adopted in this forum to provide your name with  
affiliation

SB

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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