[Pw_forum] some questions on orthogonalized atomic wavefunctions

[stefano de gironcoli]

The orthogonalization is performed by Lowdin method that preserves symmetry.

http://www.wou.edu/~beavers/Talks/LowdinJointMeetings0107.pdf

stefano

On 23/03/2015 16:51, 庞瑞(PANG Rui) wrote:
> Dear all
> In the description of projwfc.x, it is announced that orthogonalized 
> atomic wavefunctions were used in the PDOS calculation, and each orbit 
> is labeled with an angular number. Does this mean these wavefunctions  
> still have definite angular numbers once they are linear combined from 
> the atomic orbits which are already eignvalues of angular operator? It 
> seems impossible if they are defined as (3.200) in the book of "Modern 
> quantum chemistry".Is there any misunderstanding of me?
>
>
>
>
> ------------------
>
>
>         庞瑞 (PANG Rui)
>
> South University of Science and Technology of China/Department of Physics
>
> No.1088,Xueyuan Road, Shenzhen,Guangdong
>
>
>
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