[Pw_forum] two notations

[Paolo Giannozzi]

On Feb 21, 2008, at 24:12 , alan chen wrote:

> Is the correspondence of the notation of 'm' in PWSCF to real  
> quantum number as follows: -1 => 1, 0 => 2, 1=> 3? Or you make some  
> linear combinations of original quantum states and relabel them as  
> m=1,2,3?

http://www.quantum-espresso.org/wiki/index.php/ 
Frequently_Asked_Questions#What_is_the_order_of_Ylm_components_in_projec 
ted_DOS_.2F_projection_of_atomic_wavefunctions.3F
>
>      Also in the output file of atomic projected DOS, we have:   
> "psi = 0.974*[#  1]+0.014*[#  5]+0.007*[# 14]+0.002*[# 11]+0.001*[#  
> 21]+0.001*[# 25]+''. Is 'psi' the wave function or the modulous  
> square of the wave function? If 'psi' is the wave function, then  
> why the coefficients in the decomposition are always positive? The  
> coefficients are supposed to be the overlap of the Block state and  
> one atomic orbital and are generally complex.

the printed numbers are the square moduli of the coefficients

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222