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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