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